Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_tetrahydrofuran.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-3946.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= 3948. 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=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.00969 SCF Done: E(RB3LYP) = -1795.44113931 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92528 -24.72631 -24.71731 -19.15288 -14.43772 Alpha occ. eigenvalues -- -14.37662 -14.34499 -14.34235 -14.33884 -10.29057 Alpha occ. eigenvalues -- -10.28735 -10.27726 -10.26648 -10.26546 -10.24863 Alpha occ. eigenvalues -- -10.24667 -10.23996 -10.23877 -10.23794 -10.23037 Alpha occ. eigenvalues -- -10.22385 -10.22032 -10.21691 -10.21581 -10.21276 Alpha occ. eigenvalues -- -10.20962 -10.20949 -10.20927 -10.20488 -10.20368 Alpha occ. eigenvalues -- -10.18182 -7.98643 -5.95021 -5.94665 -5.94383 Alpha occ. eigenvalues -- -1.23362 -1.23000 -1.09338 -1.03715 -0.97690 Alpha occ. eigenvalues -- -0.91807 -0.91363 -0.87965 -0.87849 -0.85647 Alpha occ. eigenvalues -- -0.82576 -0.80895 -0.79948 -0.77331 -0.76661 Alpha occ. eigenvalues -- -0.76604 -0.74719 -0.73026 -0.67508 -0.65877 Alpha occ. eigenvalues -- -0.64121 -0.64030 -0.63903 -0.62767 -0.61066 Alpha occ. eigenvalues -- -0.60291 -0.59093 -0.56671 -0.56165 -0.54883 Alpha occ. eigenvalues -- -0.54286 -0.53748 -0.52081 -0.51823 -0.50036 Alpha occ. eigenvalues -- -0.49662 -0.48656 -0.47845 -0.47669 -0.46789 Alpha occ. eigenvalues -- -0.46667 -0.45914 -0.45349 -0.44881 -0.44433 Alpha occ. eigenvalues -- -0.43982 -0.43721 -0.43473 -0.43209 -0.42685 Alpha occ. eigenvalues -- -0.41589 -0.40637 -0.40235 -0.39416 -0.38980 Alpha occ. eigenvalues -- -0.37990 -0.37689 -0.37257 -0.36914 -0.36783 Alpha occ. eigenvalues -- -0.36468 -0.36163 -0.36012 -0.35343 -0.35042 Alpha occ. eigenvalues -- -0.33667 -0.32850 -0.30592 -0.29943 -0.29567 Alpha occ. eigenvalues -- -0.29252 -0.28525 -0.27839 -0.27442 -0.27187 Alpha occ. eigenvalues -- -0.26579 -0.25184 -0.23102 Alpha virt. eigenvalues -- -0.06648 -0.03356 -0.01917 -0.01671 -0.00969 Alpha virt. eigenvalues -- -0.00737 0.00657 0.02933 0.03338 0.03873 Alpha virt. eigenvalues -- 0.07512 0.08040 0.09319 0.10055 0.10340 Alpha virt. eigenvalues -- 0.11769 0.11968 0.12182 0.13021 0.13868 Alpha virt. eigenvalues -- 0.14000 0.14294 0.14554 0.14792 0.15898 Alpha virt. eigenvalues -- 0.16375 0.16638 0.16913 0.17445 0.17596 Alpha virt. eigenvalues -- 0.18075 0.19071 0.19185 0.20108 0.20542 Alpha virt. eigenvalues -- 0.20731 0.21429 0.21868 0.22946 0.23661 Alpha virt. eigenvalues -- 0.24297 0.24637 0.25232 0.26151 0.26862 Alpha virt. eigenvalues -- 0.28306 0.29370 0.29529 0.30272 0.31404 Alpha virt. eigenvalues -- 0.32319 0.32573 0.33642 0.34497 0.35752 Alpha virt. eigenvalues -- 0.36610 0.37297 0.37795 0.39332 0.39677 Alpha virt. eigenvalues -- 0.42120 0.42820 0.43756 0.43987 0.47203 Alpha virt. eigenvalues -- 0.47811 0.48859 0.49194 0.49933 0.50653 Alpha virt. eigenvalues -- 0.51047 0.51507 0.51590 0.52188 0.53254 Alpha virt. eigenvalues -- 0.53331 0.53613 0.53825 0.54083 0.55297 Alpha virt. eigenvalues -- 0.55839 0.56178 0.56277 0.57165 0.57382 Alpha virt. eigenvalues -- 0.57731 0.57941 0.58235 0.58657 0.59272 Alpha virt. eigenvalues -- 0.59440 0.59765 0.60595 0.61160 0.61422 Alpha virt. eigenvalues -- 0.62373 0.63278 0.63648 0.64282 0.64446 Alpha virt. eigenvalues -- 0.64661 0.65014 0.65119 0.65405 0.66523 Alpha virt. eigenvalues -- 0.67264 0.68424 0.69787 0.69952 0.71203 Alpha virt. eigenvalues -- 0.71640 0.72551 0.73190 0.73613 0.74532 Alpha virt. eigenvalues -- 0.75771 0.76388 0.77179 0.77310 0.77709 Alpha virt. eigenvalues -- 0.78156 0.78601 0.78788 0.79449 0.79781 Alpha virt. eigenvalues -- 0.80338 0.80874 0.81378 0.81758 0.82349 Alpha virt. eigenvalues -- 0.82711 0.82967 0.83328 0.84347 0.84995 Alpha virt. eigenvalues -- 0.85766 0.86032 0.86617 0.86918 0.87162 Alpha virt. eigenvalues -- 0.87753 0.88204 0.88779 0.89214 0.90371 Alpha virt. eigenvalues -- 0.91422 0.92159 0.93049 0.93704 0.94240 Alpha virt. eigenvalues -- 0.94552 0.94967 0.96219 0.97083 0.97558 Alpha virt. eigenvalues -- 0.97874 0.98543 0.99299 1.00555 1.01197 Alpha virt. eigenvalues -- 1.02588 1.03942 1.04335 1.06052 1.07809 Alpha virt. eigenvalues -- 1.09674 1.10667 1.11444 1.12141 1.13073 Alpha virt. eigenvalues -- 1.13919 1.14339 1.15567 1.16141 1.16734 Alpha virt. eigenvalues -- 1.17790 1.18461 1.20063 1.20839 1.21208 Alpha virt. eigenvalues -- 1.21987 1.22529 1.24796 1.25593 1.26571 Alpha virt. eigenvalues -- 1.27091 1.27434 1.29539 1.29872 1.31327 Alpha virt. eigenvalues -- 1.31671 1.32976 1.33813 1.34732 1.35248 Alpha virt. eigenvalues -- 1.35456 1.36544 1.36756 1.37140 1.37358 Alpha virt. eigenvalues -- 1.37993 1.38290 1.38749 1.39860 1.40542 Alpha virt. eigenvalues -- 1.41667 1.42649 1.43013 1.43694 1.44734 Alpha virt. eigenvalues -- 1.45698 1.46667 1.47342 1.48177 1.49240 Alpha virt. eigenvalues -- 1.50514 1.51040 1.52387 1.52587 1.54351 Alpha virt. eigenvalues -- 1.55645 1.57463 1.58701 1.61844 1.62465 Alpha virt. eigenvalues -- 1.63892 1.65079 1.66933 1.67709 1.69621 Alpha virt. eigenvalues -- 1.71138 1.72049 1.73646 1.74296 1.74890 Alpha virt. eigenvalues -- 1.75542 1.75915 1.76864 1.77123 1.78403 Alpha virt. eigenvalues -- 1.79198 1.79758 1.80194 1.80880 1.81020 Alpha virt. eigenvalues -- 1.81324 1.82266 1.83869 1.84304 1.85066 Alpha virt. eigenvalues -- 1.86015 1.87223 1.88099 1.88895 1.89967 Alpha virt. eigenvalues -- 1.90749 1.91107 1.91316 1.92463 1.92511 Alpha virt. eigenvalues -- 1.93056 1.93323 1.93896 1.94675 1.95486 Alpha virt. eigenvalues -- 1.96322 1.96330 1.96964 1.97205 1.98908 Alpha virt. eigenvalues -- 1.99309 2.00085 2.01813 2.02562 2.04147 Alpha virt. eigenvalues -- 2.04569 2.05094 2.05559 2.06213 2.07226 Alpha virt. eigenvalues -- 2.07460 2.08683 2.09656 2.10212 2.11001 Alpha virt. eigenvalues -- 2.11376 2.12060 2.13532 2.14296 2.15022 Alpha virt. eigenvalues -- 2.16280 2.17087 2.18722 2.19974 2.21319 Alpha virt. eigenvalues -- 2.22014 2.23116 2.23741 2.24749 2.24922 Alpha virt. eigenvalues -- 2.26193 2.26397 2.26919 2.27281 2.29177 Alpha virt. eigenvalues -- 2.29298 2.30057 2.30255 2.31174 2.31986 Alpha virt. eigenvalues -- 2.33680 2.34310 2.34858 2.36278 2.37060 Alpha virt. eigenvalues -- 2.37782 2.38880 2.39591 2.40010 2.40470 Alpha virt. eigenvalues -- 2.41116 2.43193 2.44572 2.45003 2.45863 Alpha virt. eigenvalues -- 2.46991 2.47971 2.48169 2.49170 2.49361 Alpha virt. eigenvalues -- 2.49814 2.51513 2.52605 2.53190 2.54851 Alpha virt. eigenvalues -- 2.55921 2.56282 2.56885 2.57397 2.57817 Alpha virt. eigenvalues -- 2.58122 2.58925 2.59313 2.60151 2.60649 Alpha virt. eigenvalues -- 2.60982 2.63038 2.64032 2.64921 2.65257 Alpha virt. eigenvalues -- 2.66661 2.67661 2.67926 2.68366 2.68917 Alpha virt. eigenvalues -- 2.70799 2.71955 2.74117 2.74651 2.75150 Alpha virt. eigenvalues -- 2.76142 2.77680 2.78298 2.79109 2.81368 Alpha virt. eigenvalues -- 2.82000 2.83026 2.83272 2.85876 2.87855 Alpha virt. eigenvalues -- 2.88653 2.90304 2.90415 2.92499 2.93439 Alpha virt. eigenvalues -- 2.95089 2.97009 3.00124 3.02980 3.03962 Alpha virt. eigenvalues -- 3.05111 3.05535 3.07425 3.09106 3.11449 Alpha virt. eigenvalues -- 3.12441 3.17044 3.17810 3.18803 3.19023 Alpha virt. eigenvalues -- 3.22822 3.24714 3.25377 3.29662 3.31015 Alpha virt. eigenvalues -- 3.34454 3.35229 3.37932 3.39344 3.44605 Alpha virt. eigenvalues -- 3.45675 3.46433 3.46901 3.48632 3.50956 Alpha virt. eigenvalues -- 3.53024 3.54601 3.55700 3.76780 3.77480 Alpha virt. eigenvalues -- 3.82342 3.94603 4.00761 4.04088 4.04944 Alpha virt. eigenvalues -- 4.06963 4.08526 4.12214 4.13125 4.14052 Alpha virt. eigenvalues -- 4.14813 4.17359 4.20431 4.26530 4.30013 Alpha virt. eigenvalues -- 4.33476 4.35508 4.39529 4.41359 4.41583 Alpha virt. eigenvalues -- 4.42498 4.46410 4.51122 4.56857 4.62293 Alpha virt. eigenvalues -- 4.62533 4.73947 4.83842 4.89317 5.27962 Alpha virt. eigenvalues -- 5.62998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.398987 -0.000063 -0.000000 -0.000027 0.000013 -0.083473 2 F -0.000063 9.106232 -0.000001 0.000014 -0.000463 -0.000000 3 F -0.000000 -0.000001 9.080730 0.000000 -0.000000 -0.000000 4 O -0.000027 0.000014 0.000000 8.226888 -0.005089 0.003579 5 N 0.000013 -0.000463 -0.000000 -0.005089 6.705799 0.000014 6 N -0.083473 -0.000000 -0.000000 0.003579 0.000014 6.909992 7 N -0.000001 -0.000003 -0.000000 -0.017089 0.259698 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000015 -0.073868 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001339 0.000718 0.000000 0.219333 -0.035071 -0.003001 11 C -0.060885 -0.006294 -0.000000 -0.059582 0.003364 -0.060021 12 C 0.002148 -0.004029 -0.000000 -0.040906 0.239391 -0.004012 13 C -0.000148 -0.057566 0.000029 -0.050925 -0.006452 0.000069 14 C 0.003034 0.000089 -0.000000 -0.004106 -0.000070 -0.006777 15 C 0.281714 -0.000025 0.000000 -0.003332 0.000306 0.437877 16 C -0.000075 0.270205 0.003299 0.003027 -0.000368 -0.000000 17 C 0.000004 0.002904 0.003101 -0.007792 0.000939 0.000001 18 C -0.076612 -0.000000 -0.000000 0.000306 -0.000004 0.406340 19 C -0.000001 -0.037389 -0.038018 -0.000054 -0.000037 0.000000 20 C -0.000000 -0.000011 -0.041612 0.000888 0.000001 0.000000 21 C -0.000001 0.000042 0.000000 -0.000208 0.387264 -0.000000 22 C 0.307866 0.000000 0.000000 -0.000010 -0.000000 -0.108222 23 C -0.000000 0.002474 0.291805 -0.000013 0.000010 0.000000 24 C 0.004127 -0.000000 0.000000 0.000015 -0.000000 -0.062998 25 C 0.000000 -0.000000 0.000000 0.000265 -0.101043 -0.000000 26 C 0.000276 0.000000 0.000000 0.000000 0.000000 0.005096 27 C 0.000136 -0.000000 0.000000 -0.000074 0.000000 -0.010647 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000109 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000811 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001201 0.014164 0.000000 0.003265 -0.000009 0.004018 33 H -0.001045 0.000156 0.000000 -0.000440 -0.036420 0.002901 34 H 0.001494 0.013691 0.000000 0.003486 -0.032663 0.000165 35 H 0.000261 -0.000002 -0.000000 0.008256 -0.000002 0.007350 36 H -0.000197 0.000004 0.000000 -0.000352 -0.000001 0.000282 37 H 0.001318 -0.000000 0.000000 0.000222 0.000001 -0.000353 38 H 0.000014 0.000001 0.000000 0.282094 -0.008232 0.000031 39 H 0.000000 -0.000020 -0.000022 0.021960 0.000048 -0.000000 40 H 0.000000 -0.000509 -0.001740 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001078 0.000003 -0.000001 0.000000 42 H -0.000000 0.000346 0.000000 0.000002 -0.042729 -0.000000 43 H -0.030914 0.000000 -0.000000 -0.000000 0.000000 0.004543 44 H 0.000000 -0.000000 0.000000 0.000004 0.005261 -0.000000 45 H -0.000031 0.000000 0.000000 0.000000 -0.000000 -0.000011 46 H 0.000150 -0.000000 -0.000000 0.000339 -0.000000 0.019204 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 -0.001339 -0.060885 0.002148 2 F -0.000003 0.000002 0.000000 0.000718 -0.006294 -0.004029 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017089 -0.000015 -0.000000 0.219333 -0.059582 -0.040906 5 N 0.259698 -0.073868 0.000000 -0.035071 0.003364 0.239391 6 N 0.000003 0.000000 -0.000000 -0.003001 -0.060021 -0.004012 7 N 6.828151 -0.060058 0.000000 -0.000419 -0.000015 -0.054076 8 N -0.060058 6.738003 0.000000 -0.000164 0.000001 0.005120 9 N 0.000000 0.000000 6.729463 -0.000000 0.000000 0.000000 10 C -0.000419 -0.000164 -0.000000 4.918573 0.344679 0.331453 11 C -0.000015 0.000001 0.000000 0.344679 5.087175 -0.046768 12 C -0.054076 0.005120 0.000000 0.331453 -0.046768 5.020169 13 C -0.000817 -0.000326 -0.000000 0.277763 -0.059758 -0.060632 14 C -0.000001 -0.000000 -0.000000 -0.038023 0.360763 0.004760 15 C -0.000016 -0.000000 0.000000 -0.033506 0.321667 -0.007928 16 C -0.000024 -0.000042 0.000000 -0.051751 -0.000508 -0.005135 17 C 0.000602 -0.000069 -0.000000 -0.040909 -0.003110 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35 H -0.000000 -0.000000 0.000000 0.000177 -0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000024 -0.000000 0.000008 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000137 -0.000000 -0.000000 0.000000 0.000000 43 H 0.511584 -0.000000 0.002160 -0.000012 -0.000001 0.000000 44 H -0.000000 0.540639 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002160 -0.000000 0.589842 -0.000148 -0.005185 0.000016 46 H -0.000012 -0.000000 -0.000148 0.571691 0.000015 -0.005115 47 H -0.000001 0.000000 -0.005185 0.000015 0.573313 -0.000152 48 H 0.000000 0.000000 0.000016 -0.005115 -0.000152 0.574591 Mulliken charges: 1 1 S 0.254454 2 F -0.304667 3 F -0.296493 4 O -0.583933 5 N -0.259586 6 N -0.462634 7 N -0.322466 8 N -0.491073 9 N -0.526270 10 C 0.248757 11 C -0.097707 12 C -0.074075 13 C 0.030783 14 C -0.312117 15 C 0.064002 16 C 0.317119 17 C -0.127906 18 C 0.258028 19 C -0.194197 20 C -0.144387 21 C 0.284391 22 C -0.340230 23 C 0.356723 24 C 0.094970 25 C 0.229955 26 C -0.134465 27 C -0.123212 28 C -0.093389 29 C -0.088067 30 C 0.094697 31 C 0.251879 32 H 0.123811 33 H 0.164800 34 H 0.152195 35 H 0.137298 36 H 0.116036 37 H 0.115017 38 H 0.334313 39 H 0.123204 40 H 0.135268 41 H 0.122996 42 H 0.162625 43 H 0.162964 44 H 0.139803 45 H 0.115741 46 H 0.127400 47 H 0.129230 48 H 0.128415 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.254454 2 F -0.304667 3 F -0.296493 4 O -0.249619 5 N -0.259586 6 N -0.462634 7 N -0.322466 8 N -0.491073 9 N -0.526270 10 C 0.248757 11 C 0.026104 12 C 0.242920 13 C 0.030783 14 C 0.056233 15 C 0.064002 16 C 0.317119 17 C -0.004702 18 C 0.258028 19 C -0.058929 20 C -0.021391 21 C 0.447016 22 C -0.177266 23 C 0.356723 24 C 0.094970 25 C 0.369758 26 C -0.018724 27 C 0.004188 28 C 0.035841 29 C 0.040348 30 C 0.094697 31 C 0.251879 Electronic spatial extent (au): = 17491.9956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1797 Y= -3.3622 Z= 5.0461 Tot= 7.9748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.1696 YY= -190.5552 ZZ= -167.8376 XY= -6.4614 XZ= 25.2440 YZ= -5.4372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3155 YY= 12.2989 ZZ= 35.0165 XY= -6.4614 XZ= 25.2440 YZ= -5.4372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -608.1341 YYY= 7.4947 ZZZ= -40.8214 XYY= 12.1954 XXY= -148.0166 XXZ= 217.3551 XZZ= -28.0351 YZZ= 14.8234 YYZ= -36.4558 XYZ= 23.5158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25519.0394 YYYY= -3113.8212 ZZZZ= -1952.1186 XXXY= -855.3166 XXXZ= 1588.5844 YYYX= 326.6757 YYYZ= 58.9947 ZZZX= 16.1626 ZZZY= 168.2469 XXYY= -3921.8419 XXZZ= -3392.6277 YYZZ= -828.7455 XXYZ= 116.2763 YYXZ= 56.2325 ZZXY= -58.5954 N-N= 3.079373168151D+03 E-N=-1.035963368150D+04 KE= 1.781585862982D+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 0.000985462 0.000513501 -0.001178152 2 9 -0.000319976 -0.000091226 -0.001251771 3 9 -0.002084038 -0.000287030 -0.000539133 4 8 0.001304589 0.001192348 -0.001720919 5 7 -0.001600921 0.001024195 0.000849131 6 7 0.000699204 0.000395878 -0.001524912 7 7 -0.000649238 0.001131058 0.000263441 8 7 -0.000176341 0.001086477 -0.000951798 9 7 0.001139441 0.000412429 -0.000533717 10 6 -0.001297969 -0.000726700 0.002022751 11 6 -0.000412434 -0.000005967 0.000411041 12 6 0.000084466 -0.001030927 0.000661922 13 6 0.000232979 0.000102852 -0.000471300 14 6 -0.000224493 -0.000082375 0.000416314 15 6 -0.001516457 -0.000763533 0.001942651 16 6 0.000290662 -0.000265678 0.001479114 17 6 0.000470091 -0.000012763 0.000250714 18 6 0.000242598 -0.000059556 0.000594784 19 6 -0.000582969 -0.000083101 -0.000033523 20 6 -0.000864796 0.000040301 -0.000701539 21 6 0.001240541 -0.003708773 0.002184021 22 6 0.000031554 -0.000199525 0.000142354 23 6 0.003112244 0.000378242 0.000928790 24 6 -0.000561453 -0.000078450 0.000209343 25 6 0.001067631 0.001048788 -0.002483657 26 6 0.000475710 -0.000347279 0.001069757 27 6 0.000392199 0.000118910 -0.000186295 28 6 0.001056146 -0.000073912 0.000723286 29 6 -0.000242224 0.000579842 -0.001811259 30 6 -0.000216607 -0.000091531 0.000136890 31 6 -0.001999321 -0.000656875 0.000781320 32 1 0.000337453 0.000055101 -0.000454410 33 1 -0.000319386 0.000314126 0.000371851 34 1 0.000326521 0.000273979 -0.000285435 35 1 -0.000011379 -0.000437182 -0.000364786 36 1 0.000116126 -0.000032679 -0.000013124 37 1 -0.000096304 0.000126794 -0.000032596 38 1 -0.000691212 -0.000080039 -0.000219345 39 1 -0.000538668 0.000110105 -0.000295774 40 1 0.000083096 -0.000006965 0.000175649 41 1 0.000254688 0.000054650 -0.000166807 42 1 0.000281099 -0.000070000 -0.000051165 43 1 -0.000030156 -0.000072463 0.000180689 44 1 0.000079827 0.000051736 -0.000234401 45 1 0.000181665 0.000209971 -0.000305548 46 1 0.000660366 0.000280748 -0.000340547 47 1 -0.000351286 -0.000177921 0.000348162 48 1 -0.000358731 -0.000059583 0.000007935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003708773 RMS 0.000847659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003087887 RMS 0.000537392 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00242 0.00614 Eigenvalues --- 0.00947 0.01106 0.01147 0.01315 0.01537 Eigenvalues --- 0.01570 0.01576 0.01655 0.01655 0.01734 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02111 0.02113 0.02128 0.02130 0.02131 Eigenvalues --- 0.02163 0.02170 0.02180 0.02182 0.02189 Eigenvalues --- 0.02196 0.02226 0.02228 0.02239 0.02305 Eigenvalues --- 0.02423 0.02468 0.02499 0.03687 0.04276 Eigenvalues --- 0.04765 0.04978 0.05397 0.05537 0.05620 Eigenvalues --- 0.05753 0.06224 0.06888 0.09375 0.12754 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16486 Eigenvalues --- 0.16894 0.16982 0.18368 0.22000 0.22034 Eigenvalues --- 0.22377 0.22963 0.23134 0.23505 0.23672 Eigenvalues --- 0.23972 0.24000 0.24617 0.24988 0.24992 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25788 0.27206 0.28251 Eigenvalues --- 0.28297 0.28554 0.31200 0.32238 0.34334 Eigenvalues --- 0.34417 0.34491 0.34578 0.34774 0.34868 Eigenvalues --- 0.35232 0.35386 0.35427 0.35440 0.35533 Eigenvalues --- 0.35561 0.35601 0.35641 0.35872 0.35878 Eigenvalues --- 0.36019 0.37433 0.40586 0.41114 0.41840 Eigenvalues --- 0.42388 0.42657 0.43730 0.44677 0.44755 Eigenvalues --- 0.46025 0.46103 0.46597 0.46692 0.46711 Eigenvalues --- 0.47090 0.47558 0.47625 0.48201 0.50254 Eigenvalues --- 0.51792 0.52147 0.53685 0.55984 0.57140 Eigenvalues --- 0.60150 0.65108 1.25380 RFO step: Lambda=-5.67175058D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08065915 RMS(Int)= 0.00212752 Iteration 2 RMS(Cart)= 0.00386894 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000489 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00081 0.00000 -0.00274 -0.00274 3.34234 R2 3.26271 -0.00081 0.00000 -0.00284 -0.00284 3.25987 R3 2.57759 -0.00126 0.00000 -0.00242 -0.00242 2.57516 R4 2.54268 0.00217 0.00000 0.00387 0.00387 2.54655 R5 2.66779 0.00224 0.00000 0.00511 0.00511 2.67290 R6 1.84799 0.00004 0.00000 0.00008 0.00008 1.84808 R7 2.57324 0.00146 0.00000 0.00248 0.00248 2.57572 R8 2.75199 0.00046 0.00000 0.00123 0.00123 2.75322 R9 2.55070 -0.00190 0.00000 -0.00355 -0.00355 2.54715 R10 2.45109 0.00206 0.00000 0.00322 0.00322 2.45431 R11 2.61489 0.00132 0.00000 0.00289 0.00289 2.61777 R12 2.50900 -0.00079 0.00000 -0.00137 -0.00136 2.50763 R13 2.50273 0.00309 0.00000 0.00526 0.00526 2.50798 R14 2.56601 0.00121 0.00000 0.00250 0.00250 2.56851 R15 2.19914 0.00132 0.00000 0.00106 0.00106 2.20020 R16 2.97246 0.00058 0.00000 0.00224 0.00224 2.97470 R17 2.93909 0.00035 0.00000 0.00127 0.00127 2.94036 R18 2.91495 0.00008 0.00000 0.00030 0.00030 2.91525 R19 2.90944 0.00025 0.00000 0.00086 0.00086 2.91030 R20 2.85632 0.00063 0.00000 0.00203 0.00203 2.85834 R21 2.06770 -0.00054 0.00000 -0.00157 -0.00157 2.06614 R22 2.06366 -0.00021 0.00000 -0.00060 -0.00060 2.06306 R23 2.05889 -0.00046 0.00000 -0.00133 -0.00133 2.05756 R24 2.64102 0.00032 0.00000 0.00070 0.00070 2.64172 R25 2.64636 0.00047 0.00000 0.00105 0.00105 2.64741 R26 2.06043 0.00008 0.00000 0.00023 0.00023 2.06066 R27 2.06510 -0.00010 0.00000 -0.00028 -0.00028 2.06482 R28 2.06632 -0.00016 0.00000 -0.00045 -0.00045 2.06587 R29 2.62193 0.00001 0.00000 -0.00000 -0.00000 2.62193 R30 2.63489 0.00014 0.00000 0.00031 0.00031 2.63520 R31 2.04710 -0.00011 0.00000 -0.00031 -0.00031 2.04679 R32 2.59785 -0.00016 0.00000 -0.00044 -0.00044 2.59741 R33 2.78599 0.00015 0.00000 0.00041 0.00041 2.78641 R34 2.62685 -0.00004 0.00000 -0.00012 -0.00012 2.62673 R35 2.04646 0.00008 0.00000 0.00021 0.00021 2.04668 R36 2.62501 0.00001 0.00000 0.00002 0.00002 2.62503 R37 2.04818 0.00007 0.00000 0.00021 0.00021 2.04839 R38 2.04283 -0.00013 0.00000 -0.00037 -0.00037 2.04246 R39 2.04052 0.00012 0.00000 0.00034 0.00034 2.04087 R40 2.65668 0.00088 0.00000 0.00196 0.00196 2.65865 R41 2.65658 0.00113 0.00000 0.00251 0.00251 2.65909 R42 2.04273 0.00020 0.00000 0.00056 0.00056 2.04330 R43 2.62246 -0.00028 0.00000 -0.00058 -0.00058 2.62188 R44 2.05053 -0.00036 0.00000 -0.00102 -0.00102 2.04952 R45 2.62445 -0.00044 0.00000 -0.00094 -0.00094 2.62351 R46 2.04773 -0.00037 0.00000 -0.00104 -0.00104 2.04670 R47 2.65648 0.00087 0.00000 0.00197 0.00197 2.65845 R48 2.04966 -0.00010 0.00000 -0.00028 -0.00028 2.04938 R49 2.65456 0.00058 0.00000 0.00129 0.00129 2.65585 R50 2.04987 -0.00004 0.00000 -0.00011 -0.00011 2.04976 R51 2.70765 -0.00092 0.00000 -0.00226 -0.00226 2.70539 A1 1.55421 0.00095 0.00000 0.00295 0.00295 1.55716 A2 1.88035 -0.00038 0.00000 -0.00236 -0.00236 1.87799 A3 2.09895 -0.00028 0.00000 -0.00080 -0.00080 2.09815 A4 1.90495 0.00050 0.00000 0.00152 0.00152 1.90646 A5 2.27888 -0.00022 0.00000 -0.00059 -0.00059 2.27829 A6 1.96577 -0.00060 0.00000 -0.00122 -0.00122 1.96455 A7 1.79023 0.00128 0.00000 0.00436 0.00436 1.79459 A8 1.79080 0.00105 0.00000 0.00589 0.00588 1.79668 A9 1.87027 0.00064 0.00000 0.00569 0.00569 1.87596 A10 1.90410 -0.00023 0.00000 -0.00130 -0.00131 1.90279 A11 1.93188 -0.00038 0.00000 -0.00402 -0.00402 1.92786 A12 1.91944 -0.00020 0.00000 0.00007 0.00007 1.91951 A13 1.90703 -0.00025 0.00000 -0.00151 -0.00150 1.90553 A14 1.93022 0.00042 0.00000 0.00119 0.00119 1.93141 A15 1.94117 0.00029 0.00000 0.00394 0.00392 1.94509 A16 1.97544 0.00024 0.00000 0.00500 0.00498 1.98042 A17 1.85296 -0.00016 0.00000 -0.00321 -0.00320 1.84976 A18 1.91660 -0.00010 0.00000 0.00234 0.00231 1.91890 A19 1.90259 -0.00030 0.00000 -0.00676 -0.00675 1.89583 A20 1.87154 -0.00002 0.00000 -0.00229 -0.00228 1.86926 A21 1.95486 -0.00041 0.00000 -0.00163 -0.00163 1.95323 A22 1.89171 -0.00037 0.00000 -0.00554 -0.00554 1.88617 A23 1.87492 0.00030 0.00000 0.00307 0.00307 1.87799 A24 1.89069 0.00051 0.00000 0.00285 0.00284 1.89353 A25 1.94157 0.00017 0.00000 0.00289 0.00289 1.94446 A26 1.90925 -0.00023 0.00000 -0.00196 -0.00196 1.90729 A27 2.14895 -0.00039 0.00000 -0.00161 -0.00161 2.14733 A28 2.10690 0.00038 0.00000 0.00147 0.00146 2.10837 A29 2.02730 0.00000 0.00000 0.00013 0.00013 2.02743 A30 1.91999 0.00084 0.00000 0.00591 0.00590 1.92590 A31 1.93281 -0.00003 0.00000 -0.00043 -0.00043 1.93238 A32 1.91992 -0.00018 0.00000 -0.00156 -0.00156 1.91836 A33 1.90125 -0.00033 0.00000 -0.00120 -0.00121 1.90004 A34 1.89792 -0.00029 0.00000 -0.00134 -0.00134 1.89658 A35 1.89130 -0.00003 0.00000 -0.00151 -0.00151 1.88979 A36 1.97900 -0.00048 0.00000 -0.00142 -0.00143 1.97757 A37 2.10844 -0.00013 0.00000 -0.00088 -0.00089 2.10756 A38 2.19537 0.00061 0.00000 0.00208 0.00206 2.19743 A39 2.08094 0.00000 0.00000 -0.00002 -0.00003 2.08092 A40 2.04026 0.00002 0.00000 0.00007 0.00007 2.04032 A41 2.16199 -0.00002 0.00000 -0.00005 -0.00006 2.16193 A42 2.13277 0.00005 0.00000 0.00039 0.00038 2.13315 A43 2.05302 0.00058 0.00000 0.00362 0.00362 2.05664 A44 2.09736 -0.00063 0.00000 -0.00397 -0.00397 2.09339 A45 1.99731 0.00019 0.00000 0.00083 0.00082 1.99813 A46 2.07256 0.00116 0.00000 0.00462 0.00462 2.07718 A47 2.21331 -0.00136 0.00000 -0.00543 -0.00543 2.20788 A48 2.04788 -0.00023 0.00000 -0.00108 -0.00108 2.04680 A49 2.11256 -0.00007 0.00000 -0.00060 -0.00060 2.11196 A50 2.12275 0.00030 0.00000 0.00167 0.00167 2.12442 A51 2.06996 -0.00040 0.00000 -0.00176 -0.00176 2.06820 A52 2.12265 -0.00011 0.00000 -0.00103 -0.00103 2.12162 A53 2.09058 0.00051 0.00000 0.00278 0.00278 2.09336 A54 1.93194 -0.00117 0.00000 -0.00477 -0.00477 1.92716 A55 2.14314 0.00035 0.00000 0.00092 0.00093 2.14407 A56 2.20809 0.00082 0.00000 0.00384 0.00384 2.21193 A57 1.92847 -0.00006 0.00000 -0.00113 -0.00113 1.92734 A58 2.10588 -0.00012 0.00000 -0.00041 -0.00041 2.10547 A59 2.24883 0.00019 0.00000 0.00153 0.00153 2.25036 A60 2.07020 -0.00019 0.00000 -0.00074 -0.00074 2.06946 A61 2.08652 -0.00041 0.00000 -0.00162 -0.00162 2.08490 A62 2.12646 0.00060 0.00000 0.00236 0.00236 2.12883 A63 2.12836 -0.00110 0.00000 -0.00441 -0.00441 2.12395 A64 2.08484 0.00100 0.00000 0.00398 0.00398 2.08882 A65 2.06998 0.00009 0.00000 0.00043 0.00043 2.07041 A66 2.00683 -0.00167 0.00000 -0.00698 -0.00699 1.99984 A67 2.12226 0.00068 0.00000 0.00253 0.00253 2.12479 A68 2.15409 0.00099 0.00000 0.00445 0.00445 2.15854 A69 2.11130 -0.00013 0.00000 -0.00045 -0.00045 2.11085 A70 2.09860 0.00026 0.00000 0.00145 0.00145 2.10006 A71 2.07326 -0.00013 0.00000 -0.00100 -0.00100 2.07226 A72 2.10886 0.00033 0.00000 0.00153 0.00153 2.11039 A73 2.07053 0.00056 0.00000 0.00371 0.00371 2.07424 A74 2.10380 -0.00088 0.00000 -0.00524 -0.00524 2.09855 A75 2.09464 -0.00047 0.00000 -0.00195 -0.00195 2.09269 A76 2.10087 -0.00030 0.00000 -0.00232 -0.00232 2.09855 A77 2.08767 0.00076 0.00000 0.00427 0.00427 2.09194 A78 2.09664 -0.00084 0.00000 -0.00374 -0.00374 2.09291 A79 2.09945 0.00005 0.00000 -0.00044 -0.00044 2.09901 A80 2.08709 0.00079 0.00000 0.00418 0.00418 2.09126 A81 2.08494 0.00102 0.00000 0.00417 0.00417 2.08912 A82 2.09717 -0.00031 0.00000 -0.00129 -0.00129 2.09588 A83 2.10107 -0.00071 0.00000 -0.00288 -0.00288 2.09819 A84 3.14026 0.00003 0.00000 0.00175 0.00175 3.14201 A85 3.14118 -0.00001 0.00000 -0.00073 -0.00073 3.14044 D1 0.00610 -0.00002 0.00000 0.00002 0.00002 0.00611 D2 3.11992 -0.00010 0.00000 -0.00824 -0.00823 3.11169 D3 -0.00433 0.00004 0.00000 0.00199 0.00199 -0.00234 D4 3.13310 0.00001 0.00000 0.00044 0.00044 3.13354 D5 -2.77069 -0.00046 0.00000 -0.02682 -0.02683 -2.79752 D6 -0.69324 -0.00045 0.00000 -0.02422 -0.02422 -0.71746 D7 1.43453 -0.00032 0.00000 -0.02618 -0.02617 1.40836 D8 3.11496 -0.00003 0.00000 -0.00049 -0.00050 3.11445 D9 0.00109 -0.00010 0.00000 -0.00501 -0.00502 -0.00393 D10 -1.00430 -0.00003 0.00000 0.00004 0.00004 -1.00426 D11 1.08060 0.00011 0.00000 -0.00103 -0.00102 1.07957 D12 -3.14131 -0.00020 0.00000 -0.00463 -0.00463 3.13725 D13 2.10280 0.00007 0.00000 0.00570 0.00569 2.10850 D14 -2.09549 0.00021 0.00000 0.00463 0.00463 -2.09085 D15 -0.03420 -0.00010 0.00000 0.00103 0.00103 -0.03318 D16 -0.00600 0.00010 0.00000 0.00506 0.00505 -0.00095 D17 3.14105 0.00012 0.00000 0.00541 0.00540 -3.13673 D18 -3.11606 0.00002 0.00000 -0.00008 -0.00009 -3.11615 D19 0.03099 0.00004 0.00000 0.00027 0.00026 0.03125 D20 -0.00607 -0.00001 0.00000 -0.00203 -0.00203 -0.00810 D21 -3.11826 0.00009 0.00000 0.00678 0.00678 -3.11148 D22 0.00267 0.00005 0.00000 0.00369 0.00370 0.00636 D23 -3.13360 0.00002 0.00000 0.00108 0.00107 -3.13254 D24 0.00415 0.00007 0.00000 0.00355 0.00354 0.00769 D25 3.14048 0.00006 0.00000 0.00270 0.00270 -3.14000 D26 0.00792 -0.00005 0.00000 -0.00265 -0.00265 0.00526 D27 -3.13938 -0.00007 0.00000 -0.00303 -0.00303 3.14077 D28 -0.00763 -0.00001 0.00000 -0.00067 -0.00066 -0.00829 D29 3.13933 -0.00000 0.00000 0.00020 0.00020 3.13954 D30 -0.89329 -0.00024 0.00000 -0.04579 -0.04580 -0.93909 D31 1.27412 0.00005 0.00000 -0.03580 -0.03579 1.23833 D32 -2.96063 0.00006 0.00000 -0.03788 -0.03788 -2.99850 D33 -2.96082 -0.00023 0.00000 -0.04758 -0.04759 -3.00841 D34 -0.79341 0.00005 0.00000 -0.03759 -0.03758 -0.83099 D35 1.25503 0.00006 0.00000 -0.03967 -0.03967 1.21536 D36 1.20062 -0.00047 0.00000 -0.04813 -0.04814 1.15248 D37 -2.91515 -0.00018 0.00000 -0.03814 -0.03814 -2.95328 D38 -0.86671 -0.00017 0.00000 -0.04022 -0.04022 -0.90693 D39 1.16368 -0.00065 0.00000 -0.05919 -0.05919 1.10449 D40 -0.92181 -0.00027 0.00000 -0.05319 -0.05319 -0.97500 D41 -3.02090 -0.00042 0.00000 -0.05437 -0.05437 -3.07528 D42 -3.07293 -0.00012 0.00000 -0.05302 -0.05302 -3.12595 D43 1.12476 0.00026 0.00000 -0.04702 -0.04702 1.07774 D44 -0.97433 0.00011 0.00000 -0.04821 -0.04821 -1.02253 D45 -0.96509 -0.00029 0.00000 -0.05408 -0.05408 -1.01917 D46 -3.05058 0.00009 0.00000 -0.04809 -0.04808 -3.09867 D47 1.13351 -0.00006 0.00000 -0.04927 -0.04927 1.08424 D48 -3.08044 -0.00007 0.00000 -0.09508 -0.09508 3.10767 D49 0.07059 -0.00005 0.00000 -0.09333 -0.09333 -0.02274 D50 1.14713 -0.00047 0.00000 -0.09874 -0.09874 1.04840 D51 -1.98502 -0.00044 0.00000 -0.09699 -0.09699 -2.08201 D52 -0.96807 -0.00033 0.00000 -0.09860 -0.09860 -1.06668 D53 2.18296 -0.00030 0.00000 -0.09686 -0.09686 2.08610 D54 1.12279 0.00026 0.00000 0.01169 0.01170 1.13449 D55 -0.97986 0.00014 0.00000 0.00961 0.00961 -0.97025 D56 -3.07008 0.00032 0.00000 0.01276 0.01277 -3.05731 D57 -1.07757 -0.00020 0.00000 0.00059 0.00059 -1.07698 D58 3.10296 -0.00031 0.00000 -0.00149 -0.00149 3.10147 D59 1.01274 -0.00014 0.00000 0.00166 0.00166 1.01440 D60 -3.12317 0.00005 0.00000 0.00595 0.00595 -3.11722 D61 1.05736 -0.00007 0.00000 0.00387 0.00387 1.06123 D62 -1.03285 0.00011 0.00000 0.00702 0.00702 -1.02583 D63 1.96571 -0.00012 0.00000 0.00138 0.00138 1.96709 D64 -1.20730 -0.00024 0.00000 -0.00803 -0.00804 -1.21534 D65 -2.13671 0.00037 0.00000 0.01208 0.01208 -2.12463 D66 0.97346 0.00025 0.00000 0.00266 0.00266 0.97612 D67 -0.07181 -0.00005 0.00000 0.00396 0.00396 -0.06785 D68 3.03836 -0.00017 0.00000 -0.00546 -0.00546 3.03290 D69 0.00419 -0.00016 0.00000 -0.00697 -0.00697 -0.00278 D70 -3.13735 -0.00002 0.00000 -0.00039 -0.00039 -3.13774 D71 3.13674 -0.00019 0.00000 -0.00864 -0.00864 3.12810 D72 -0.00480 -0.00004 0.00000 -0.00205 -0.00206 -0.00686 D73 3.13683 0.00002 0.00000 0.00093 0.00093 3.13776 D74 0.00360 -0.00007 0.00000 -0.00371 -0.00372 -0.00012 D75 0.00404 0.00005 0.00000 0.00257 0.00257 0.00661 D76 -3.12918 -0.00005 0.00000 -0.00207 -0.00208 -3.13126 D77 -3.13952 0.00015 0.00000 0.00693 0.00693 -3.13260 D78 0.00239 0.00013 0.00000 0.00565 0.00565 0.00803 D79 0.00202 0.00001 0.00000 0.00049 0.00049 0.00251 D80 -3.13925 -0.00002 0.00000 -0.00080 -0.00079 -3.14005 D81 -0.00065 -0.00003 0.00000 -0.00154 -0.00154 -0.00219 D82 3.14141 -0.00003 0.00000 -0.00140 -0.00140 3.14001 D83 3.13237 0.00007 0.00000 0.00325 0.00324 3.13561 D84 -0.00876 0.00008 0.00000 0.00339 0.00339 -0.00537 D85 0.00202 -0.00007 0.00000 -0.00360 -0.00361 -0.00158 D86 -3.13497 -0.00003 0.00000 -0.00189 -0.00188 -3.13685 D87 3.13779 -0.00002 0.00000 -0.00070 -0.00070 3.13709 D88 0.00080 0.00002 0.00000 0.00102 0.00102 0.00182 D89 -3.04586 -0.00001 0.00000 -0.00088 -0.00088 -3.04674 D90 0.09698 -0.00000 0.00000 -0.00087 -0.00086 0.09611 D91 0.10179 -0.00005 0.00000 -0.00388 -0.00388 0.09790 D92 -3.03856 -0.00005 0.00000 -0.00387 -0.00387 -3.04244 D93 3.14133 0.00001 0.00000 0.00060 0.00059 -3.14126 D94 0.00175 0.00001 0.00000 0.00069 0.00069 0.00243 D95 -0.00058 0.00004 0.00000 0.00188 0.00188 0.00130 D96 -3.14017 0.00004 0.00000 0.00198 0.00198 -3.13819 D97 3.14122 -0.00000 0.00000 -0.00008 -0.00008 3.14114 D98 -0.00240 -0.00000 0.00000 -0.00017 -0.00018 -0.00257 D99 -0.00083 -0.00001 0.00000 -0.00022 -0.00023 -0.00105 D100 3.13874 -0.00000 0.00000 -0.00032 -0.00032 3.13842 D101 -3.13562 -0.00001 0.00000 -0.00039 -0.00039 -3.13601 D102 0.01399 -0.00003 0.00000 -0.00162 -0.00162 0.01237 D103 0.00474 -0.00001 0.00000 -0.00040 -0.00040 0.00434 D104 -3.12884 -0.00003 0.00000 -0.00163 -0.00163 -3.13047 D105 3.13630 0.00001 0.00000 0.00070 0.00070 3.13699 D106 -0.00342 0.00002 0.00000 0.00096 0.00096 -0.00246 D107 -0.00409 0.00001 0.00000 0.00071 0.00071 -0.00338 D108 3.13937 0.00002 0.00000 0.00098 0.00098 3.14035 D109 -0.00219 -0.00000 0.00000 -0.00018 -0.00018 -0.00237 D110 -3.14010 -0.00001 0.00000 -0.00060 -0.00060 -3.14070 D111 3.13151 0.00002 0.00000 0.00104 0.00104 3.13255 D112 -0.00641 0.00001 0.00000 0.00062 0.00062 -0.00578 D113 0.00091 -0.00001 0.00000 -0.00044 -0.00044 0.00047 D114 -3.13978 0.00000 0.00000 0.00011 0.00011 -3.13967 D115 3.14059 -0.00001 0.00000 -0.00070 -0.00070 3.13989 D116 -0.00010 -0.00000 0.00000 -0.00015 -0.00015 -0.00025 D117 -0.00109 0.00001 0.00000 0.00046 0.00046 -0.00063 D118 -3.14112 -0.00000 0.00000 -0.00026 -0.00026 -3.14138 D119 3.13686 0.00002 0.00000 0.00086 0.00086 3.13772 D120 -0.00317 0.00000 0.00000 0.00014 0.00014 -0.00304 D121 0.00172 -0.00000 0.00000 -0.00015 -0.00015 0.00157 D122 -3.14144 0.00001 0.00000 0.00058 0.00058 -3.14086 D123 -3.14077 -0.00001 0.00000 -0.00070 -0.00070 -3.14147 D124 -0.00074 0.00000 0.00000 0.00003 0.00002 -0.00071 Item Value Threshold Converged? Maximum Force 0.003088 0.000002 NO RMS Force 0.000537 0.000001 NO Maximum Displacement 0.507438 0.000006 NO RMS Displacement 0.081215 0.000004 NO Predicted change in Energy=-3.120685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.767474 -1.768726 2.599936 2 9 0 -3.556370 -1.309754 1.707938 3 9 0 -7.039826 -1.178223 -1.440186 4 8 0 -0.891735 0.273615 -1.256814 5 7 0 -2.096907 2.083454 0.697419 6 7 0 1.540673 -1.021012 0.259883 7 7 0 -1.704239 2.777030 -0.408276 8 7 0 -3.388452 3.859701 0.640614 9 7 0 8.638662 1.019022 -1.682660 10 6 0 -1.583034 -0.217735 -0.124860 11 6 0 -0.902913 -1.574635 0.292492 12 6 0 -1.461289 0.815842 1.031834 13 6 0 -3.064235 -0.477968 -0.468647 14 6 0 -0.835645 -2.558077 -0.890772 15 6 0 0.472912 -1.398339 0.895730 16 6 0 -3.978366 -1.004308 0.448723 17 6 0 -3.562557 -0.203018 -1.748779 18 6 0 2.660650 -0.988330 1.074465 19 6 0 -5.312510 -1.249310 0.157022 20 6 0 -4.894543 -0.431010 -2.092926 21 6 0 -3.100748 2.747149 1.304563 22 6 0 2.429329 -1.363734 2.376306 23 6 0 -5.748631 -0.950843 -1.128603 24 6 0 3.951359 -0.567331 0.499152 25 6 0 -2.513314 3.828787 -0.398900 26 6 0 5.144528 -0.620486 1.242709 27 6 0 4.003273 -0.097152 -0.826086 28 6 0 6.349553 -0.214173 0.687900 29 6 0 5.203691 0.310893 -1.391662 30 6 0 6.388246 0.256341 -0.637308 31 6 0 7.629555 0.676343 -1.213774 32 1 0 -1.541451 -2.005265 1.068538 33 1 0 -0.402191 1.006284 1.215964 34 1 0 -1.924250 0.446297 1.945411 35 1 0 -0.184333 -2.166395 -1.672739 36 1 0 -1.830275 -2.726130 -1.310734 37 1 0 -0.438834 -3.519402 -0.553872 38 1 0 -1.082763 1.230105 -1.327806 39 1 0 -2.874965 0.196502 -2.484131 40 1 0 -5.981282 -1.657421 0.904815 41 1 0 -5.269119 -0.212972 -3.086470 42 1 0 -3.575530 2.392672 2.208506 43 1 0 3.124966 -1.419061 3.200554 44 1 0 -2.461819 4.592902 -1.162190 45 1 0 5.137945 -0.987927 2.263105 46 1 0 3.087029 -0.055838 -1.402128 47 1 0 7.262630 -0.260775 1.271188 48 1 0 5.231249 0.673224 -2.413669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438686 0.000000 3 F 8.810517 4.697069 0.000000 4 O 4.668903 4.289183 6.319848 0.000000 5 N 5.163675 3.829496 6.296058 2.923523 0.000000 6 N 2.575415 5.306607 8.748708 3.145319 4.802201 7 N 5.985199 4.960903 6.721410 2.765369 1.363011 8 N 7.265663 5.281159 6.560712 4.763806 2.196900 9 N 9.384443 12.870048 15.833561 9.568983 11.047634 10 C 3.918543 2.906150 5.694664 1.414439 2.497134 11 C 2.855199 3.019019 6.389132 2.411742 3.869264 12 C 3.755838 3.060170 6.419288 2.419982 1.456943 13 C 5.075850 2.381509 4.152055 2.430194 2.975957 14 C 3.921493 3.964082 6.379476 2.855802 5.065268 15 C 1.768693 4.111282 7.870589 3.048136 4.331995 16 C 5.266407 1.362718 3.601495 3.750898 3.624364 17 C 6.333398 3.629572 3.624589 2.757264 3.655130 18 C 2.553467 6.257470 10.022911 4.432471 5.675594 19 C 6.572962 2.343720 2.353666 4.884822 4.662558 20 C 7.474682 4.124254 2.363607 4.149464 4.683516 21 C 6.085578 4.102287 6.201494 4.190318 1.347892 22 C 1.725049 6.023140 10.211020 5.187479 5.931996 23 C 7.551859 3.602887 1.347579 5.010507 5.086886 24 C 3.999222 7.640573 11.177673 5.219786 6.606625 25 C 7.147638 5.650781 6.829622 4.000598 2.102735 26 C 4.724313 8.740546 12.488694 6.594202 7.749000 27 C 5.000218 8.064730 11.112869 4.927889 6.654945 28 C 6.101814 10.018387 13.591674 7.513727 8.753391 29 C 6.319628 9.432533 12.333836 6.097031 7.797753 30 C 6.795125 10.336740 13.528329 7.306312 8.781665 31 C 8.222586 11.730554 14.787881 8.530910 10.011827 32 H 2.780695 2.225413 6.099985 3.320043 4.142931 33 H 3.314238 3.943971 7.475654 2.625088 2.073944 34 H 3.546845 2.409133 6.345900 3.368999 2.065812 35 H 4.395433 4.851128 6.930249 2.574307 5.228461 36 H 4.791478 3.754718 5.436193 3.143602 5.218800 37 H 3.803492 4.440423 7.059728 3.884098 5.975528 38 H 5.276696 4.667478 6.426451 0.977960 2.420378 39 H 6.555701 4.506280 4.508409 2.333550 3.779977 40 H 6.959276 2.577999 2.617094 5.857050 5.396808 41 H 8.437775 5.207954 2.603336 4.769267 5.445578 42 H 6.027614 3.736160 6.169732 4.868429 2.136662 43 H 2.457800 6.846904 11.176648 6.234354 6.767663 44 H 8.065497 6.654098 7.371656 4.596777 3.144620 45 H 4.452429 8.717963 12.729834 7.094952 8.014226 46 H 4.932630 7.441744 10.188934 3.995024 5.988143 47 H 6.799011 10.878505 14.586072 8.553948 9.665690 48 H 7.143154 9.906668 12.448084 6.244111 8.085139 6 7 8 9 10 6 N 0.000000 7 N 5.039942 0.000000 8 N 6.947128 2.260293 0.000000 9 N 7.636535 10.568360 12.574519 0.000000 10 C 3.248203 3.010587 4.524486 10.413423 0.000000 11 C 2.505728 4.479976 5.985909 10.083151 1.574143 12 C 3.603015 2.445241 3.623823 10.460342 1.555971 13 C 4.693701 3.528208 4.488981 11.860548 1.542682 14 C 3.055071 5.426843 7.074591 10.158012 2.573405 15 C 1.298765 4.886116 6.528568 8.897820 2.581152 16 C 5.522293 4.494955 4.903408 12.954769 2.585596 17 C 5.544979 3.759120 4.716482 12.262443 2.560438 18 C 1.385266 5.952202 7.764230 6.882429 4.476723 19 C 6.857756 5.436046 5.480680 14.253595 3.879768 20 C 6.877195 4.827795 5.305728 13.616847 3.858090 21 C 6.069034 2.210192 1.327168 12.236162 3.624533 22 C 2.320865 6.479677 8.008963 7.791569 4.864998 23 C 7.420699 5.547344 5.642864 14.532087 4.347085 24 C 2.464648 6.632795 8.572716 5.408107 5.580423 25 C 6.355261 1.326982 1.359196 11.571921 4.161112 26 C 3.756879 7.821411 9.656415 4.843009 6.876958 27 C 2.845566 6.403997 8.511492 4.844213 5.631437 28 C 4.894846 8.660974 10.555919 3.518572 7.974116 29 C 4.233116 7.400566 9.515729 3.519254 6.924151 30 C 5.092695 8.479070 10.497672 2.595923 8.001791 31 C 6.490545 9.601116 11.617617 1.164293 9.319706 32 H 3.334991 5.007776 6.163794 10.970419 2.149695 33 H 2.966267 2.732952 4.170225 9.494167 2.165738 34 H 4.123068 3.319724 3.936713 11.183292 2.200770 35 H 2.832414 5.324137 7.206374 9.380417 2.854745 36 H 4.091155 5.578090 7.043355 11.124888 2.785583 37 H 3.289771 6.423979 8.036057 10.211385 3.520547 38 H 3.804037 1.903876 4.013185 9.730189 1.947714 39 H 5.339457 3.512677 4.842182 11.570760 2.721550 40 H 7.576329 6.299339 6.101738 15.086455 4.741046 41 H 7.630483 5.368538 5.832215 14.032636 4.728465 42 H 6.451814 3.239909 2.155332 12.892423 4.028506 43 H 3.363923 7.345207 8.766028 7.758277 5.887855 44 H 7.039763 2.107060 2.155536 11.673224 4.999054 45 H 4.117567 8.253887 9.941399 5.643751 7.174059 46 H 2.466791 5.654125 7.838119 5.661682 4.844287 47 H 5.860162 9.615280 11.437723 3.500937 8.955255 48 H 4.861961 7.519879 9.684086 3.502058 7.243404 11 12 13 14 15 11 C 0.000000 12 C 2.563746 0.000000 13 C 2.540340 2.548496 0.000000 14 C 1.540064 3.933342 3.077606 0.000000 15 C 1.512570 2.943171 3.901284 2.499780 0.000000 16 C 3.131787 3.160482 1.397940 3.753017 4.490985 17 C 3.622407 3.631146 1.400949 3.703853 4.970637 18 C 3.695161 4.499692 5.951132 4.307010 2.232991 19 C 4.423656 4.456687 2.457879 4.780488 5.834296 20 C 4.788654 4.806871 2.447552 4.737535 6.219112 21 C 4.953037 2.547970 3.680623 6.172164 5.488466 22 C 3.935809 4.657796 6.249607 4.770777 2.453747 23 C 5.088184 5.115660 2.804485 5.174669 6.557879 24 C 4.961989 5.611923 7.082598 5.367529 3.598256 25 C 5.680526 3.497369 4.342409 6.621822 6.157634 26 C 6.195551 6.763455 8.386468 6.638408 4.748626 27 C 5.244505 5.843531 7.086780 5.429130 4.137775 28 C 7.389551 7.885967 9.488235 7.720956 5.998363 29 C 6.609251 7.109870 8.356606 6.704883 5.525749 30 C 7.574827 8.044518 9.482460 7.756919 6.330825 31 C 8.952025 9.365130 10.781689 9.067823 7.744150 32 H 1.093352 2.822484 2.648480 2.154683 2.110895 33 H 2.786514 1.091723 3.482441 4.163038 2.578869 34 H 2.803469 1.088816 2.825157 4.272618 3.201703 35 H 2.174551 4.223633 3.548868 1.090456 2.760238 36 H 2.180889 4.262552 2.699259 1.092657 3.454878 37 H 2.171134 4.728025 4.018746 1.093210 2.726083 38 H 3.244114 2.425448 2.753525 3.821307 3.777956 39 H 3.838691 3.839802 2.133754 3.779593 5.017495 40 H 5.115821 5.153980 3.433172 5.523848 6.459398 41 H 5.686411 5.702496 3.432890 5.475062 7.087590 42 H 5.153010 2.888073 3.958427 6.451543 5.699564 43 H 4.970396 5.543634 7.256371 5.807129 3.513693 44 H 6.525703 4.481181 5.153409 7.338569 6.981593 45 H 6.381183 6.951222 8.660155 6.935134 4.878594 46 H 4.593269 5.231749 6.235995 4.680818 3.730425 47 H 8.328275 8.793359 10.474653 8.691014 6.894585 48 H 7.071359 7.528737 8.597872 7.040434 6.155101 16 17 18 19 20 16 C 0.000000 17 C 2.375706 0.000000 18 C 6.668458 6.878643 0.000000 19 C 1.387464 2.790903 8.030012 0.000000 20 C 2.761889 1.394490 8.211206 2.430345 0.000000 21 C 3.946657 4.270790 6.870258 4.709610 4.986113 22 C 6.700994 7.366566 1.374491 8.054464 8.630360 23 C 2.371636 2.392233 8.693154 1.390006 1.389105 24 C 7.941916 7.851424 1.474503 9.295237 9.218863 25 C 5.120903 4.379330 7.221171 5.825085 5.165834 26 C 9.165420 9.216106 2.516598 10.532036 10.580421 27 C 8.133549 7.622621 2.491772 9.438103 8.993746 28 C 10.360860 10.207226 3.789032 11.719943 11.584891 29 C 9.456581 8.788558 3.773172 10.743516 10.149705 30 C 10.499301 10.023216 4.286531 11.823943 11.397043 31 C 11.846194 11.239346 5.718147 13.156150 12.603657 32 H 2.706406 3.907715 4.323406 3.952621 4.869944 33 H 4.173747 4.498892 3.657800 5.506387 5.761579 34 H 2.926384 4.093007 4.882418 4.189717 5.089251 35 H 4.499526 3.908073 4.126608 5.521528 5.037280 36 H 3.267209 3.091727 5.373781 4.057249 3.907574 37 H 4.456364 4.709974 4.320255 5.423229 5.635618 38 H 4.066100 2.894899 4.970463 5.122789 4.227810 39 H 3.355752 1.083117 6.686588 3.873976 2.150699 40 H 2.155517 3.873898 8.669455 1.083054 3.416364 41 H 3.845757 2.168379 8.988648 3.405307 1.083963 42 H 3.846893 4.732639 7.183812 4.526557 5.311807 43 H 7.629018 8.408188 2.218417 8.971227 9.659695 44 H 6.018614 4.955457 7.898890 6.633114 5.658984 45 H 9.295126 9.613013 2.747700 10.663766 10.951528 46 H 7.365124 6.660243 2.680458 8.625983 8.020190 47 H 11.295542 11.238693 4.663289 12.663046 12.615193 48 H 9.788994 8.862331 4.640670 11.021590 10.190871 21 22 23 24 25 21 C 0.000000 22 C 6.973503 0.000000 23 C 5.158171 8.906958 0.000000 24 C 7.833689 2.544512 9.843094 0.000000 25 C 2.101620 7.687246 5.817612 7.869202 0.000000 26 C 8.906703 3.034759 11.153169 1.406895 9.007410 27 C 7.943351 3.786402 9.793873 1.407132 7.619802 28 C 9.922595 4.420448 12.255955 2.431394 9.801891 29 C 9.064694 4.969813 11.027898 2.432034 8.538929 30 C 10.000799 5.232545 12.206656 2.812186 9.594632 31 C 11.214708 6.640251 13.477050 4.243815 10.652686 32 H 5.007249 4.229529 4.862057 5.706384 6.093771 33 H 3.212580 3.870515 6.157253 4.684388 3.877002 34 H 2.662471 4.734505 5.101712 6.135299 4.157406 35 H 6.443036 4.885720 5.721457 4.937415 6.556601 36 H 6.197633 5.796086 4.305616 6.431438 6.653188 37 H 7.057565 4.632408 5.926362 5.394198 7.636973 38 H 3.647335 5.725665 5.154274 5.648977 3.108454 39 H 4.572852 7.361638 3.378138 7.488800 4.203864 40 H 5.278022 8.543414 2.165219 10.000511 6.620042 41 H 5.722352 9.509589 2.146538 9.899469 5.581515 42 H 1.080825 7.084990 5.199785 8.266654 3.160584 43 H 7.727329 1.079980 9.884411 2.950583 8.502128 44 H 3.146412 8.480908 6.444950 8.397435 1.081266 45 H 9.096463 2.736904 11.402745 2.167121 9.424900 46 H 7.312421 4.052126 8.885086 2.150246 6.889166 47 H 10.791123 5.079233 13.248703 3.413873 10.727665 48 H 9.356740 5.911329 11.173484 3.414911 8.602041 26 27 28 29 30 26 C 0.000000 27 C 2.419970 0.000000 28 C 1.387439 2.794795 0.000000 29 C 2.794794 1.388301 2.431722 0.000000 30 C 2.418702 2.418407 1.406790 1.405417 0.000000 31 C 3.727121 3.728072 2.459225 2.459678 1.431630 32 H 6.830100 6.162342 8.100669 7.544144 8.420502 33 H 5.780414 4.979523 6.881455 6.221671 7.078634 34 H 7.183275 6.565978 8.394842 7.871590 8.706555 35 H 6.267889 4.747065 7.216332 5.936898 7.081000 36 H 7.720213 6.416906 8.787153 7.662032 8.768849 37 H 6.542579 5.614107 7.651714 6.871036 7.802064 38 H 6.986515 5.280255 7.835071 6.353623 7.565776 39 H 8.880826 7.081349 9.763307 8.152990 9.445708 40 H 11.179135 10.252892 12.416904 11.586703 12.611338 41 H 11.285030 9.544632 12.216359 10.621985 11.921108 42 H 9.276384 8.535000 10.373772 9.714408 10.580141 43 H 2.923955 4.328128 4.261824 5.329380 5.308969 44 H 9.529924 7.994184 10.206423 8.783410 9.869392 45 H 1.084557 3.409407 2.132594 3.879249 3.394679 46 H 3.398130 1.083067 3.877802 2.148222 3.403004 47 H 2.148618 3.879271 1.084484 3.414207 2.162016 48 H 3.879472 2.149843 3.414353 1.084685 2.160530 31 32 33 34 35 31 C 0.000000 32 H 9.823814 0.000000 33 H 8.397705 3.223208 0.000000 34 H 10.065216 2.631653 1.778297 0.000000 35 H 8.327584 3.063059 4.296273 4.790040 0.000000 36 H 10.053587 2.502799 4.728059 4.547044 1.775803 37 H 9.118040 2.478021 4.859577 4.917280 1.774052 38 H 8.730644 4.052218 2.642733 3.469352 3.530208 39 H 10.591931 4.387196 4.523390 4.537301 3.671667 40 H 13.971033 4.456445 6.190185 4.687001 6.364547 41 H 13.064214 5.862756 6.609426 6.078044 5.627571 42 H 11.841103 4.977836 3.602401 2.565993 6.881088 43 H 6.645926 5.163776 4.718235 5.527163 5.937925 44 H 10.824875 7.025598 4.770903 5.209654 7.150923 45 H 4.589837 6.861217 5.980509 7.213357 6.723562 46 H 4.605009 5.597078 4.489673 6.047403 3.902498 47 H 2.681018 8.977537 7.769040 9.238685 8.231364 48 H 2.681722 8.072765 6.709755 8.381780 6.159622 36 37 38 39 40 36 H 0.000000 37 H 1.771505 0.000000 38 H 4.026271 4.855042 0.000000 39 H 3.318134 4.844438 2.370108 0.000000 40 H 4.825107 6.026066 6.108837 4.956934 0.000000 41 H 4.614634 6.377946 4.764551 2.502490 4.303948 42 H 6.452371 7.240318 4.480061 5.228268 4.887792 43 H 6.827486 5.586395 6.725259 8.421690 9.394200 44 H 7.347730 8.382839 3.638355 4.609398 7.464963 45 H 8.021830 6.741230 7.517414 9.388601 11.221870 46 H 5.596311 5.014731 4.364211 6.064634 9.493225 47 H 9.768583 8.559325 8.866966 10.820460 13.322390 48 H 7.914366 7.292927 6.430860 8.120525 11.923300 41 42 43 44 45 41 H 0.000000 42 H 6.139576 0.000000 43 H 10.556609 7.772395 0.000000 44 H 5.888991 4.176476 9.294590 0.000000 45 H 11.727126 9.346447 2.262028 10.031684 0.000000 46 H 8.525662 7.963766 4.800469 7.242794 4.302206 47 H 13.267864 11.197547 4.710026 11.137523 2.454982 48 H 10.559154 10.093579 6.350872 8.724297 4.963903 46 47 48 46 H 0.000000 47 H 4.962284 0.000000 48 H 2.480408 4.310108 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2654895 0.0625448 0.0589803 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3074.5873461267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.011160 -0.013677 -0.010813 Rot= 0.999999 0.000808 0.000201 -0.000846 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3469 3173. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1627 961. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44085130 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000090449 0.000040219 -0.000308605 2 9 -0.000834624 0.001453023 0.000108928 3 9 -0.000747350 -0.000148673 -0.000186575 4 8 0.000396817 -0.002407012 -0.000019231 5 7 -0.000657035 0.000507583 0.000280140 6 7 0.000769992 0.000464626 -0.000439960 7 7 -0.000375379 0.000326140 -0.000466364 8 7 -0.000732585 0.001405189 0.000062735 9 7 0.000149723 0.000015432 -0.000035924 10 6 -0.000020865 -0.001154626 -0.000403207 11 6 0.000034908 0.000350300 0.000398831 12 6 0.000677554 -0.000670524 -0.000679837 13 6 -0.000053797 0.000058447 -0.000225944 14 6 0.000158375 0.000418321 0.000105361 15 6 -0.000372848 -0.000094598 0.000329767 16 6 0.000138202 -0.000073251 0.000745699 17 6 0.000213966 0.000523336 0.000710467 18 6 -0.000164215 -0.000201697 -0.000419378 19 6 -0.000400192 -0.000034239 -0.000204955 20 6 -0.000514121 0.000041655 -0.000129092 21 6 0.000673232 -0.000261142 -0.001151133 22 6 -0.000228405 -0.000014549 0.000244410 23 6 0.001189361 0.000250046 0.000339091 24 6 -0.000333474 0.000047011 -0.000233473 25 6 -0.000530338 -0.000839678 0.001617898 26 6 -0.000048521 -0.000013827 0.000042000 27 6 -0.000112361 -0.000290482 0.000683585 28 6 0.000182862 0.000101443 -0.000206583 29 6 0.000224321 0.000125263 -0.000223952 30 6 0.000022091 -0.000081525 0.000234833 31 6 -0.000132766 0.000031008 -0.000052039 32 1 0.000966271 0.000016618 -0.000717487 33 1 0.000007256 -0.000006011 0.000398791 34 1 -0.000610887 -0.000380488 0.000388671 35 1 0.000063796 -0.000059602 -0.000314802 36 1 0.000087995 -0.000024686 -0.000041093 37 1 0.000082444 -0.000011174 -0.000039551 38 1 0.001183347 0.001138129 0.000238436 39 1 -0.000326959 -0.000546919 -0.000388771 40 1 0.000054660 -0.000043192 -0.000016837 41 1 0.000102888 0.000006571 0.000040236 42 1 -0.000004339 0.000120906 -0.000092369 43 1 -0.000139323 0.000020630 0.000026642 44 1 -0.000042887 -0.000121877 0.000115839 45 1 0.000038108 0.000030683 -0.000079587 46 1 -0.000060049 0.000029211 -0.000101240 47 1 -0.000048783 -0.000002125 -0.000030490 48 1 -0.000016512 -0.000039896 0.000096119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407012 RMS 0.000486583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002871748 RMS 0.000619083 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 2.88D-04 DEPred=-3.12D-04 R=-9.23D-01 Trust test=-9.23D-01 RLast= 3.16D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00230 0.00242 0.00613 0.00706 Eigenvalues --- 0.00948 0.01105 0.01142 0.01328 0.01567 Eigenvalues --- 0.01575 0.01650 0.01655 0.01667 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02113 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02175 0.02189 0.02196 Eigenvalues --- 0.02226 0.02227 0.02239 0.02304 0.02418 Eigenvalues --- 0.02445 0.02471 0.02507 0.03580 0.04599 Eigenvalues --- 0.04803 0.04982 0.05409 0.05509 0.05602 Eigenvalues --- 0.05732 0.06353 0.06890 0.09292 0.12690 Eigenvalues --- 0.14750 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 0.16955 Eigenvalues --- 0.17001 0.18298 0.18587 0.21377 0.22048 Eigenvalues --- 0.22353 0.22698 0.23267 0.23565 0.23687 Eigenvalues --- 0.23916 0.24029 0.24549 0.24648 0.24987 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25737 0.26561 0.27211 0.28192 Eigenvalues --- 0.28386 0.28548 0.31171 0.32021 0.34297 Eigenvalues --- 0.34419 0.34490 0.34578 0.34773 0.34940 Eigenvalues --- 0.35236 0.35362 0.35428 0.35439 0.35533 Eigenvalues --- 0.35549 0.35601 0.35641 0.35866 0.35881 Eigenvalues --- 0.36018 0.37506 0.40418 0.41086 0.41845 Eigenvalues --- 0.42224 0.42544 0.43010 0.44526 0.44736 Eigenvalues --- 0.46041 0.46106 0.46454 0.46683 0.46714 Eigenvalues --- 0.47091 0.47556 0.47620 0.48105 0.50215 Eigenvalues --- 0.51741 0.51878 0.53615 0.54742 0.56606 Eigenvalues --- 0.59897 0.64677 1.25143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.05649665D-03. DidBck=T Rises=T En-DIIS coefs: 0.42032 0.57968 Iteration 1 RMS(Cart)= 0.06941166 RMS(Int)= 0.00161367 Iteration 2 RMS(Cart)= 0.00279843 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000418 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34234 -0.00036 0.00159 -0.00335 -0.00176 3.34058 R2 3.25987 -0.00030 0.00165 -0.00338 -0.00174 3.25813 R3 2.57516 -0.00048 0.00140 -0.00292 -0.00151 2.57365 R4 2.54655 0.00078 -0.00224 0.00464 0.00239 2.54895 R5 2.67290 0.00016 -0.00296 0.00564 0.00268 2.67558 R6 1.84808 0.00086 -0.00005 0.00062 0.00058 1.84865 R7 2.57572 -0.00030 -0.00144 0.00252 0.00108 2.57680 R8 2.75322 0.00164 -0.00072 0.00274 0.00203 2.75525 R9 2.54715 0.00009 0.00206 -0.00378 -0.00172 2.54542 R10 2.45431 0.00063 -0.00187 0.00379 0.00192 2.45623 R11 2.61777 -0.00030 -0.00167 0.00293 0.00125 2.61903 R12 2.50763 0.00039 0.00079 -0.00127 -0.00048 2.50716 R13 2.50798 -0.00003 -0.00305 0.00566 0.00261 2.51059 R14 2.56851 -0.00074 -0.00145 0.00224 0.00079 2.56930 R15 2.20020 0.00015 -0.00061 0.00118 0.00057 2.20076 R16 2.97470 -0.00049 -0.00130 0.00181 0.00051 2.97521 R17 2.94036 0.00027 -0.00074 0.00169 0.00095 2.94131 R18 2.91525 0.00070 -0.00017 0.00112 0.00095 2.91619 R19 2.91030 0.00003 -0.00050 0.00096 0.00046 2.91076 R20 2.85834 -0.00033 -0.00117 0.00185 0.00068 2.85902 R21 2.06614 -0.00108 0.00091 -0.00270 -0.00179 2.06434 R22 2.06306 0.00007 0.00035 -0.00058 -0.00023 2.06282 R23 2.05756 0.00071 0.00077 -0.00078 -0.00001 2.05755 R24 2.64172 0.00071 -0.00041 0.00128 0.00087 2.64260 R25 2.64741 0.00005 -0.00061 0.00119 0.00058 2.64799 R26 2.06066 0.00024 -0.00013 0.00047 0.00034 2.06100 R27 2.06482 -0.00006 0.00016 -0.00035 -0.00019 2.06463 R28 2.06587 0.00003 0.00026 -0.00046 -0.00020 2.06567 R29 2.62193 0.00018 0.00000 0.00013 0.00013 2.62206 R30 2.63520 0.00016 -0.00018 0.00043 0.00025 2.63546 R31 2.04679 -0.00014 0.00018 -0.00046 -0.00028 2.04651 R32 2.59741 0.00028 0.00025 -0.00031 -0.00005 2.59736 R33 2.78641 -0.00018 -0.00024 0.00028 0.00005 2.78645 R34 2.62673 -0.00034 0.00007 -0.00038 -0.00031 2.62642 R35 2.04668 -0.00003 -0.00012 0.00021 0.00008 2.04676 R36 2.62503 -0.00033 -0.00001 -0.00023 -0.00024 2.62479 R37 2.04839 -0.00007 -0.00012 0.00016 0.00004 2.04844 R38 2.04246 -0.00012 0.00021 -0.00050 -0.00029 2.04218 R39 2.04087 -0.00007 -0.00020 0.00031 0.00011 2.04098 R40 2.65865 0.00011 -0.00114 0.00220 0.00107 2.65971 R41 2.65909 -0.00045 -0.00146 0.00239 0.00093 2.66003 R42 2.04330 -0.00017 -0.00033 0.00046 0.00013 2.04343 R43 2.62188 0.00020 0.00034 -0.00049 -0.00015 2.62173 R44 2.04952 -0.00008 0.00059 -0.00117 -0.00059 2.04893 R45 2.62351 0.00026 0.00054 -0.00084 -0.00030 2.62321 R46 2.04670 0.00010 0.00060 -0.00102 -0.00042 2.04628 R47 2.65845 -0.00020 -0.00114 0.00199 0.00085 2.65930 R48 2.04938 -0.00006 0.00016 -0.00036 -0.00019 2.04918 R49 2.65585 -0.00004 -0.00075 0.00137 0.00062 2.65647 R50 2.04976 -0.00011 0.00006 -0.00021 -0.00015 2.04961 R51 2.70539 0.00006 0.00131 -0.00239 -0.00108 2.70431 A1 1.55716 -0.00002 -0.00171 0.00313 0.00141 1.55858 A2 1.87799 0.00101 0.00137 -0.00052 0.00085 1.87883 A3 2.09815 0.00221 0.00046 0.00196 0.00243 2.10057 A4 1.90646 -0.00065 -0.00088 0.00079 -0.00009 1.90637 A5 2.27829 -0.00156 0.00034 -0.00264 -0.00230 2.27599 A6 1.96455 -0.00036 0.00071 -0.00172 -0.00101 1.96354 A7 1.79459 -0.00039 -0.00253 0.00419 0.00166 1.79626 A8 1.79668 -0.00134 -0.00341 0.00443 0.00102 1.79770 A9 1.87596 -0.00268 -0.00330 0.00022 -0.00308 1.87288 A10 1.90279 0.00196 0.00076 0.00231 0.00307 1.90586 A11 1.92786 0.00088 0.00233 -0.00116 0.00117 1.92903 A12 1.91951 0.00029 -0.00004 -0.00046 -0.00050 1.91901 A13 1.90553 0.00243 0.00087 0.00304 0.00391 1.90944 A14 1.93141 -0.00287 -0.00069 -0.00384 -0.00452 1.92688 A15 1.94509 -0.00018 -0.00227 0.00336 0.00110 1.94619 A16 1.98042 -0.00021 -0.00289 0.00412 0.00125 1.98167 A17 1.84976 0.00044 0.00186 -0.00092 0.00093 1.85069 A18 1.91890 0.00004 -0.00134 0.00143 0.00011 1.91901 A19 1.89583 0.00002 0.00391 -0.00648 -0.00257 1.89326 A20 1.86926 -0.00007 0.00132 -0.00241 -0.00109 1.86817 A21 1.95323 0.00213 0.00094 0.00153 0.00246 1.95569 A22 1.88617 0.00015 0.00321 -0.00168 0.00151 1.88768 A23 1.87799 -0.00143 -0.00178 -0.00224 -0.00402 1.87397 A24 1.89353 -0.00021 -0.00165 0.00563 0.00397 1.89750 A25 1.94446 -0.00089 -0.00168 -0.00088 -0.00255 1.94191 A26 1.90729 0.00027 0.00114 -0.00256 -0.00142 1.90587 A27 2.14733 0.00013 0.00093 -0.00158 -0.00066 2.14667 A28 2.10837 0.00028 -0.00085 0.00194 0.00107 2.10944 A29 2.02743 -0.00040 -0.00008 -0.00027 -0.00036 2.02708 A30 1.92590 0.00028 -0.00342 0.00692 0.00349 1.92939 A31 1.93238 0.00006 0.00025 -0.00035 -0.00010 1.93228 A32 1.91836 -0.00002 0.00090 -0.00171 -0.00081 1.91755 A33 1.90004 -0.00017 0.00070 -0.00165 -0.00095 1.89909 A34 1.89658 -0.00013 0.00078 -0.00172 -0.00094 1.89564 A35 1.88979 -0.00002 0.00088 -0.00168 -0.00080 1.88899 A36 1.97757 0.00021 0.00083 -0.00124 -0.00041 1.97716 A37 2.10756 -0.00033 0.00052 -0.00141 -0.00089 2.10667 A38 2.19743 0.00012 -0.00120 0.00235 0.00116 2.19859 A39 2.08092 0.00044 0.00002 0.00053 0.00053 2.08145 A40 2.04032 -0.00045 -0.00004 -0.00051 -0.00056 2.03976 A41 2.16193 0.00001 0.00003 0.00001 0.00004 2.16197 A42 2.13315 0.00020 -0.00022 0.00071 0.00049 2.13364 A43 2.05664 0.00040 -0.00210 0.00474 0.00264 2.05928 A44 2.09339 -0.00060 0.00230 -0.00545 -0.00315 2.09024 A45 1.99813 0.00011 -0.00048 0.00101 0.00053 1.99866 A46 2.07718 -0.00021 -0.00268 0.00472 0.00204 2.07922 A47 2.20788 0.00010 0.00315 -0.00573 -0.00258 2.20530 A48 2.04680 0.00004 0.00062 -0.00112 -0.00050 2.04631 A49 2.11196 -0.00005 0.00035 -0.00072 -0.00038 2.11158 A50 2.12442 0.00001 -0.00097 0.00185 0.00088 2.12530 A51 2.06820 0.00001 0.00102 -0.00195 -0.00094 2.06727 A52 2.12162 -0.00009 0.00059 -0.00125 -0.00065 2.12097 A53 2.09336 0.00008 -0.00161 0.00320 0.00159 2.09495 A54 1.92716 0.00123 0.00277 -0.00346 -0.00069 1.92647 A55 2.14407 -0.00051 -0.00054 0.00036 -0.00018 2.14389 A56 2.21193 -0.00072 -0.00223 0.00309 0.00086 2.21279 A57 1.92734 0.00006 0.00065 -0.00119 -0.00053 1.92681 A58 2.10547 -0.00015 0.00024 -0.00069 -0.00045 2.10502 A59 2.25036 0.00009 -0.00089 0.00187 0.00098 2.25134 A60 2.06946 -0.00007 0.00043 -0.00085 -0.00042 2.06904 A61 2.08490 -0.00007 0.00094 -0.00180 -0.00086 2.08404 A62 2.12883 0.00014 -0.00137 0.00265 0.00128 2.13011 A63 2.12395 0.00028 0.00256 -0.00439 -0.00183 2.12212 A64 2.08882 -0.00016 -0.00231 0.00410 0.00179 2.09061 A65 2.07041 -0.00012 -0.00025 0.00029 0.00004 2.07045 A66 1.99984 0.00116 0.00405 -0.00595 -0.00190 1.99794 A67 2.12479 -0.00056 -0.00147 0.00199 0.00052 2.12531 A68 2.15854 -0.00060 -0.00258 0.00397 0.00139 2.15992 A69 2.11085 0.00006 0.00026 -0.00040 -0.00013 2.11071 A70 2.10006 0.00001 -0.00084 0.00160 0.00076 2.10081 A71 2.07226 -0.00007 0.00058 -0.00120 -0.00062 2.07164 A72 2.11039 0.00012 -0.00089 0.00180 0.00091 2.11130 A73 2.07424 0.00000 -0.00215 0.00405 0.00189 2.07613 A74 2.09855 -0.00012 0.00304 -0.00585 -0.00281 2.09575 A75 2.09269 0.00001 0.00113 -0.00208 -0.00096 2.09174 A76 2.09855 -0.00001 0.00135 -0.00252 -0.00117 2.09737 A77 2.09194 0.00000 -0.00248 0.00460 0.00213 2.09407 A78 2.09291 0.00002 0.00217 -0.00402 -0.00185 2.09105 A79 2.09901 -0.00002 0.00026 -0.00051 -0.00025 2.09876 A80 2.09126 0.00001 -0.00242 0.00453 0.00211 2.09337 A81 2.08912 -0.00008 -0.00242 0.00441 0.00199 2.09111 A82 2.09588 0.00010 0.00075 -0.00127 -0.00052 2.09535 A83 2.09819 -0.00002 0.00167 -0.00314 -0.00147 2.09673 A84 3.14201 -0.00008 -0.00102 0.00028 -0.00073 3.14128 A85 3.14044 0.00004 0.00043 0.00001 0.00044 3.14088 D1 0.00611 0.00002 -0.00001 0.00042 0.00041 0.00652 D2 3.11169 0.00002 0.00477 -0.00799 -0.00322 3.10847 D3 -0.00234 -0.00006 -0.00115 0.00097 -0.00018 -0.00252 D4 3.13354 -0.00003 -0.00026 -0.00007 -0.00033 3.13321 D5 -2.79752 0.00141 0.01555 -0.01090 0.00465 -2.79286 D6 -0.71746 0.00131 0.01404 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0.00066 0.00835 D25 -3.14000 -0.00003 -0.00156 0.00247 0.00091 -3.13910 D26 0.00526 0.00013 0.00154 -0.00094 0.00060 0.00586 D27 3.14077 -0.00004 0.00176 -0.00357 -0.00181 3.13896 D28 -0.00829 -0.00004 0.00038 -0.00117 -0.00079 -0.00909 D29 3.13954 -0.00008 -0.00012 -0.00093 -0.00104 3.13849 D30 -0.93909 0.00025 0.02655 -0.03274 -0.00619 -0.94527 D31 1.23833 -0.00001 0.02075 -0.02492 -0.00418 1.23415 D32 -2.99850 0.00006 0.02196 -0.02620 -0.00424 -3.00275 D33 -3.00841 -0.00070 0.02759 -0.03539 -0.00780 -3.01621 D34 -0.83099 -0.00097 0.02179 -0.02757 -0.00579 -0.83678 D35 1.21536 -0.00089 0.02300 -0.02885 -0.00585 1.20951 D36 1.15248 0.00111 0.02791 -0.03229 -0.00438 1.14810 D37 -2.95328 0.00085 0.02211 -0.02448 -0.00238 -2.95566 D38 -0.90693 0.00092 0.02332 -0.02575 -0.00244 -0.90937 D39 1.10449 0.00215 0.03431 0.00923 0.04354 1.14803 D40 -0.97500 0.00081 0.03083 0.00674 0.03757 -0.93743 D41 -3.07528 0.00116 0.03152 0.00680 0.03832 -3.03696 D42 -3.12595 0.00024 0.03074 0.01060 0.04133 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0.00013 -0.00224 0.00163 -0.00061 1.06062 D62 -1.02583 0.00014 -0.00407 0.00503 0.00096 -1.02487 D63 1.96709 0.00022 -0.00080 0.00178 0.00098 1.96808 D64 -1.21534 0.00022 0.00466 -0.00784 -0.00318 -1.21852 D65 -2.12463 -0.00015 -0.00700 0.01049 0.00348 -2.12115 D66 0.97612 -0.00015 -0.00154 0.00086 -0.00068 0.97544 D67 -0.06785 -0.00015 -0.00230 0.00214 -0.00015 -0.06801 D68 3.03290 -0.00015 0.00316 -0.00748 -0.00431 3.02859 D69 -0.00278 0.00066 0.00404 -0.00069 0.00336 0.00057 D70 -3.13774 -0.00023 0.00023 -0.00610 -0.00587 3.13957 D71 3.12810 0.00121 0.00501 0.00975 0.01475 -3.14033 D72 -0.00686 0.00031 0.00119 0.00434 0.00553 -0.00133 D73 3.13776 0.00017 -0.00054 0.00568 0.00515 -3.14028 D74 -0.00012 0.00055 0.00216 0.00658 0.00876 0.00864 D75 0.00661 -0.00036 -0.00149 -0.00449 -0.00598 0.00064 D76 -3.13126 0.00002 0.00121 -0.00358 -0.00237 -3.13363 D77 -3.13260 -0.00094 -0.00402 -0.00657 -0.01058 3.14001 D78 0.00803 -0.00075 -0.00327 -0.00494 -0.00821 -0.00018 D79 0.00251 -0.00007 -0.00028 -0.00127 -0.00155 0.00096 D80 -3.14005 0.00012 0.00046 0.00036 0.00081 -3.13924 D81 -0.00219 0.00016 0.00089 0.00165 0.00255 0.00036 D82 3.14001 0.00019 0.00081 0.00194 0.00275 -3.14042 D83 3.13561 -0.00022 -0.00188 0.00075 -0.00111 3.13450 D84 -0.00537 -0.00019 -0.00196 0.00104 -0.00091 -0.00628 D85 -0.00158 0.00010 0.00209 -0.00215 -0.00006 -0.00164 D86 -3.13685 0.00006 0.00109 -0.00098 0.00011 -3.13674 D87 3.13709 0.00004 0.00041 -0.00021 0.00020 3.13729 D88 0.00182 0.00000 -0.00059 0.00096 0.00037 0.00219 D89 -3.04674 -0.00004 0.00051 -0.00179 -0.00128 -3.04802 D90 0.09611 -0.00005 0.00050 -0.00200 -0.00150 0.09461 D91 0.09790 0.00002 0.00225 -0.00380 -0.00155 0.09635 D92 -3.04244 0.00001 0.00224 -0.00402 -0.00177 -3.04421 D93 -3.14126 0.00001 -0.00034 0.00081 0.00047 -3.14079 D94 0.00243 -0.00015 -0.00040 -0.00189 -0.00229 0.00015 D95 0.00130 -0.00019 -0.00109 -0.00082 -0.00191 -0.00061 D96 -3.13819 -0.00034 -0.00115 -0.00352 -0.00467 3.14033 D97 3.14114 -0.00005 0.00005 -0.00103 -0.00098 3.14016 D98 -0.00257 0.00010 0.00010 0.00169 0.00180 -0.00078 D99 -0.00105 -0.00009 0.00013 -0.00131 -0.00118 -0.00223 D100 3.13842 0.00007 0.00019 0.00141 0.00160 3.14002 D101 -3.13601 -0.00001 0.00023 -0.00061 -0.00038 -3.13639 D102 0.01237 -0.00001 0.00094 -0.00183 -0.00089 0.01148 D103 0.00434 0.00000 0.00023 -0.00039 -0.00016 0.00418 D104 -3.13047 0.00001 0.00095 -0.00161 -0.00067 -3.13114 D105 3.13699 0.00001 -0.00040 0.00091 0.00051 3.13750 D106 -0.00246 0.00001 -0.00056 0.00116 0.00061 -0.00185 D107 -0.00338 -0.00000 -0.00041 0.00071 0.00030 -0.00309 D108 3.14035 -0.00000 -0.00057 0.00096 0.00039 3.14074 D109 -0.00237 0.00000 0.00011 -0.00019 -0.00008 -0.00245 D110 -3.14070 0.00000 0.00035 -0.00056 -0.00021 -3.14092 D111 3.13255 -0.00000 -0.00060 0.00102 0.00042 3.13297 D112 -0.00578 -0.00000 -0.00036 0.00065 0.00029 -0.00550 D113 0.00047 0.00000 0.00026 -0.00044 -0.00018 0.00029 D114 -3.13967 -0.00000 -0.00006 0.00005 -0.00001 -3.13969 D115 3.13989 0.00000 0.00041 -0.00068 -0.00027 3.13961 D116 -0.00025 -0.00000 0.00009 -0.00019 -0.00011 -0.00036 D117 -0.00063 -0.00000 -0.00026 0.00046 0.00020 -0.00043 D118 -3.14138 0.00001 0.00015 -0.00015 0.00001 -3.14138 D119 3.13772 -0.00001 -0.00050 0.00082 0.00032 3.13804 D120 -0.00304 0.00000 -0.00008 0.00021 0.00013 -0.00291 D121 0.00157 -0.00000 0.00009 -0.00015 -0.00007 0.00151 D122 -3.14086 -0.00001 -0.00033 0.00046 0.00013 -3.14073 D123 -3.14147 0.00001 0.00041 -0.00064 -0.00024 3.14148 D124 -0.00071 -0.00000 -0.00001 -0.00003 -0.00004 -0.00076 Item Value Threshold Converged? Maximum Force 0.002872 0.000002 NO RMS Force 0.000619 0.000001 NO Maximum Displacement 0.441968 0.000006 NO RMS Displacement 0.069995 0.000004 NO Predicted change in Energy=-5.627658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.781777 -1.768987 2.583711 2 9 0 -3.604990 -1.075875 1.753710 3 9 0 -7.035465 -1.138127 -1.453625 4 8 0 -0.875940 0.282681 -1.264513 5 7 0 -2.141200 2.068580 0.721249 6 7 0 1.556068 -1.017998 0.245475 7 7 0 -1.798846 2.788591 -0.384979 8 7 0 -3.489477 3.802895 0.717869 9 7 0 8.672052 0.995165 -1.670309 10 6 0 -1.572240 -0.210886 -0.134819 11 6 0 -0.890295 -1.568082 0.279607 12 6 0 -1.456854 0.818060 1.027320 13 6 0 -3.054008 -0.466658 -0.481747 14 6 0 -0.825483 -2.551974 -0.903740 15 6 0 0.486618 -1.393364 0.881722 16 6 0 -3.996523 -0.883228 0.463590 17 6 0 -3.527691 -0.287189 -1.788243 18 6 0 2.676469 -0.991400 1.060824 19 6 0 -5.332998 -1.116212 0.172388 20 6 0 -4.860675 -0.508416 -2.133481 21 6 0 -3.149892 2.691118 1.361047 22 6 0 2.444215 -1.369438 2.361708 23 6 0 -5.741460 -0.920119 -1.141524 24 6 0 3.970180 -0.573986 0.489593 25 6 0 -2.640311 3.813511 -0.343901 26 6 0 5.160393 -0.633733 1.238435 27 6 0 4.029746 -0.101326 -0.834965 28 6 0 6.369389 -0.231707 0.689378 29 6 0 5.233611 0.302550 -1.395797 30 6 0 6.414325 0.240843 -0.635386 31 6 0 7.659040 0.656425 -1.206262 32 1 0 -1.526256 -2.000869 1.055232 33 1 0 -0.401334 1.040161 1.195069 34 1 0 -1.890735 0.426456 1.945961 35 1 0 -0.176824 -2.163265 -1.689635 36 1 0 -1.821155 -2.721311 -1.320436 37 1 0 -0.427892 -3.512790 -0.566649 38 1 0 -1.062948 1.240455 -1.333055 39 1 0 -2.821227 0.027847 -2.546186 40 1 0 -6.023930 -1.436234 0.942646 41 1 0 -5.214254 -0.366941 -3.148366 42 1 0 -3.588831 2.311060 2.272497 43 1 0 3.139099 -1.429488 3.186337 44 1 0 -2.632401 4.587290 -1.099210 45 1 0 5.148573 -1.002300 2.258048 46 1 0 3.117322 -0.053898 -1.416154 47 1 0 7.279050 -0.283579 1.277351 48 1 0 5.265808 0.666506 -2.417006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.518079 0.000000 3 F 8.820847 4.696703 0.000000 4 O 4.665426 4.289879 6.324097 0.000000 5 N 5.171023 3.618875 6.242345 2.955261 0.000000 6 N 2.575045 5.377234 8.758756 3.144279 4.839743 7 N 6.020320 4.771817 6.631990 2.811569 1.363584 8 N 7.264354 4.988857 6.457794 4.811686 2.196750 9 N 9.380494 12.912742 15.853201 9.583134 11.126464 10 C 3.919117 2.906342 5.696126 1.415857 2.500506 11 C 2.853960 3.128069 6.399380 2.410360 3.871062 12 C 3.758542 2.954509 6.411135 2.424168 1.458016 13 C 5.079994 2.381594 4.153001 2.432738 2.950906 14 C 3.919014 4.119049 6.392590 2.857966 5.071609 15 C 1.767761 4.195524 7.880401 3.044998 4.349280 16 C 5.302040 1.361917 3.602202 3.752829 3.495967 17 C 6.315158 3.629522 3.624988 2.762396 3.710735 18 C 2.552192 6.320123 10.033226 4.432841 5.717405 19 C 6.605381 2.342693 2.354314 4.887428 4.542215 20 C 7.461783 4.124197 2.363990 4.154402 4.710195 21 C 6.070047 3.814647 6.138661 4.226701 1.346981 22 C 1.724130 6.086767 10.221282 5.186752 5.961300 23 C 7.559800 3.601547 1.348845 5.013496 5.036281 24 C 3.997408 7.696304 11.190111 5.224523 6.662265 25 C 7.172579 5.407094 6.713239 4.053060 2.104386 26 C 4.719200 8.791640 12.499622 6.598626 7.802771 27 C 5.001774 8.120356 11.130884 4.939405 6.723902 28 C 6.096978 10.066463 13.605300 7.521774 8.816034 29 C 6.320330 9.483687 12.353506 6.110993 7.873283 30 C 6.791730 10.384036 13.545033 7.317479 8.853139 31 C 8.218471 11.774578 14.805745 8.543358 10.087328 32 H 2.777955 2.380046 6.114742 3.319447 4.129179 33 H 3.349536 3.879832 7.468079 2.616978 2.075881 34 H 3.516962 2.287494 6.361867 3.370108 2.063789 35 H 4.397255 4.979092 6.938844 2.579174 5.251632 36 H 4.787958 3.916619 5.450985 3.149687 5.216700 37 H 3.798541 4.627804 7.077130 3.885017 5.978778 38 H 5.272648 4.621199 6.429864 0.978265 2.463450 39 H 6.521204 4.507947 4.506993 2.343452 3.911925 40 H 7.008671 2.576617 2.618050 5.859013 5.235297 41 H 8.412778 5.207942 2.604551 4.774085 5.509024 42 H 5.987141 3.426474 6.136787 4.897402 2.135604 43 H 2.456702 6.903637 11.186415 6.233949 6.796668 44 H 8.100789 6.415335 7.231388 4.652112 3.146308 45 H 4.445534 8.768389 12.737572 7.096081 8.058091 46 H 4.939152 7.502130 10.210585 4.010289 6.060153 47 H 6.791728 10.923231 14.597733 8.560699 9.725379 48 H 7.144601 9.955994 12.470209 6.260720 8.165673 6 7 8 9 10 6 N 0.000000 7 N 5.113026 0.000000 8 N 6.994404 2.259053 0.000000 9 N 7.639391 10.700849 12.707853 0.000000 10 C 3.253054 3.018408 4.529162 10.428701 0.000000 11 C 2.507679 4.499749 5.982910 10.090139 1.574414 12 C 3.613874 2.448375 3.624439 10.483478 1.556473 13 C 4.699535 3.490191 4.456208 11.876452 1.543184 14 C 3.057052 5.453272 7.078901 10.167252 2.574797 15 C 1.299782 4.931189 6.545020 8.900521 2.582732 16 C 5.558507 4.362580 4.720329 12.983631 2.585979 17 C 5.524011 3.797167 4.796962 12.267521 2.561918 18 C 1.385929 6.033831 7.818041 6.881319 4.482219 19 C 6.890153 5.296071 5.281451 14.282677 3.880373 20 C 6.862485 4.827246 5.347690 13.623876 3.859661 21 C 6.094925 2.209849 1.328549 12.321678 3.626049 22 C 2.321800 6.545003 8.041389 7.786814 4.868963 23 C 7.428813 5.465446 5.552984 14.549820 4.347283 24 C 2.466714 6.734498 8.651917 5.406942 5.589289 25 C 6.426542 1.326730 1.359615 11.733371 4.168964 26 C 3.758296 7.923306 9.735240 4.842092 6.884255 27 C 2.850740 6.521241 8.613532 4.842634 5.646632 28 C 4.897282 8.774766 10.652514 3.517897 7.984310 29 C 4.238154 7.527125 9.633912 3.518231 6.940698 30 C 5.095415 8.602900 10.611541 2.595651 8.014976 31 C 6.492881 9.729967 11.742742 1.164594 9.333635 32 H 3.335036 5.008736 6.136100 10.973163 2.149972 33 H 2.994857 2.739818 4.170976 9.515186 2.169041 34 H 4.105917 3.319850 3.932495 11.179147 2.199384 35 H 2.838873 5.371587 7.236353 9.395673 2.859444 36 H 4.093775 5.588792 7.035854 11.137415 2.787451 37 H 3.289320 6.451350 8.033836 10.215122 3.521162 38 H 3.801528 1.958856 4.081719 9.743928 1.949754 39 H 5.296025 3.652092 5.035037 11.567123 2.726106 40 H 7.623473 6.120708 5.824298 15.123199 4.741304 41 H 7.601270 5.409131 5.942235 14.031019 4.729703 42 H 6.454567 3.239485 2.156921 12.946296 4.027657 43 H 3.365112 7.411463 8.798249 7.751098 5.891671 44 H 7.125357 2.107193 2.156765 11.875192 5.007643 45 H 4.117862 8.344044 10.003896 5.642408 7.177846 46 H 2.475483 5.771635 7.942210 5.658635 4.863996 47 H 5.861455 9.726755 11.531411 3.502049 8.963528 48 H 4.867086 7.651255 9.814244 3.502582 7.262030 11 12 13 14 15 11 C 0.000000 12 C 2.563930 0.000000 13 C 2.544494 2.545326 0.000000 14 C 1.540309 3.935066 3.081062 0.000000 15 C 1.512930 2.947656 3.905619 2.500371 0.000000 16 C 3.186145 3.108391 1.398402 3.835335 4.531404 17 C 3.587833 3.665697 1.401256 3.635041 4.946414 18 C 3.696575 4.512164 5.957621 4.307966 2.233629 19 C 4.466910 4.415519 2.458375 4.851510 5.869232 20 C 4.765480 4.830756 2.448268 4.687341 6.202268 21 C 4.941263 2.546783 3.657407 6.166210 5.489714 22 C 3.936186 4.667341 6.255454 4.769954 2.454204 23 C 5.096398 5.107152 2.804163 5.185202 6.565549 24 C 4.965536 5.628466 7.091843 5.371425 3.600049 25 C 5.693230 3.500507 4.302324 6.642772 6.196078 26 C 6.197030 6.777922 8.394243 6.640728 4.748522 27 C 5.253613 5.866527 7.101958 5.439086 4.143686 28 C 7.393026 7.903562 9.498798 7.725792 5.999454 29 C 6.618797 7.134393 8.373279 6.715881 5.531470 30 C 7.580693 8.065557 9.495972 7.764449 6.333242 31 C 8.958090 9.386934 10.796094 9.075929 7.746286 32 H 1.092404 2.819921 2.655209 2.152294 2.109699 33 H 2.807149 1.091600 3.481220 4.181906 2.609347 34 H 2.784924 1.088811 2.836304 4.257535 3.177446 35 H 2.177428 4.231857 3.551852 1.090635 2.764918 36 H 2.180957 4.262842 2.703107 1.092554 3.455251 37 H 2.170680 4.728187 4.022762 1.093104 2.725081 38 H 3.243204 2.430010 2.757405 3.824032 3.774042 39 H 3.776320 3.905879 2.135563 3.651863 4.971140 40 H 5.177954 5.093840 3.433571 5.628309 6.510974 41 H 5.647155 5.740961 3.433288 5.392034 7.056564 42 H 5.128494 2.885281 3.948114 6.432237 5.680343 43 H 4.970343 5.552982 7.261987 5.805740 3.514003 44 H 6.544057 4.484545 5.108953 7.366971 7.029979 45 H 6.379833 6.961326 8.664625 6.934532 4.876580 46 H 4.607533 5.258703 6.255302 4.695601 3.740990 47 H 8.329684 8.808639 10.483321 8.694034 6.893858 48 H 7.082564 7.555165 8.616764 7.053539 6.161601 16 17 18 19 20 16 C 0.000000 17 C 2.376093 0.000000 18 C 6.700537 6.863286 0.000000 19 C 1.387532 2.791144 8.059556 0.000000 20 C 2.762612 1.394624 8.200329 2.430954 0.000000 21 C 3.781291 4.350985 6.899099 4.546935 5.037412 22 C 6.732188 7.352348 1.374465 8.083457 8.620296 23 C 2.371194 2.391573 8.701548 1.389842 1.388978 24 C 7.972745 7.841483 1.474526 9.324363 9.212428 25 C 4.954868 4.437264 7.302642 5.640858 5.177998 26 C 9.193026 9.206719 2.515820 10.558432 10.573898 27 C 8.168146 7.619589 2.493513 9.471310 8.993968 28 C 10.388821 10.202641 3.788505 11.747148 11.582722 29 C 9.489930 8.789893 3.774688 10.776146 10.153643 30 C 10.528866 10.022553 4.285688 11.853003 11.398741 31 C 11.874809 11.241533 5.716732 13.184687 12.607929 32 H 2.775135 3.876570 4.322263 4.006658 4.849089 33 H 4.142447 4.520633 3.690275 5.478789 5.776077 34 H 2.889124 4.139226 4.863449 4.168280 5.131898 35 H 4.567818 3.841574 4.132743 5.581180 4.987382 36 H 3.360584 3.009328 5.375092 4.139795 3.846639 37 H 4.550946 4.637407 4.317769 5.509067 5.579498 38 H 4.042750 2.935277 4.969414 5.104270 4.256990 39 H 3.357102 1.082966 6.653874 3.874081 2.148779 40 H 2.155387 3.874180 8.712565 1.083097 3.417099 41 H 3.846512 2.168131 8.964973 3.406305 1.083986 42 H 3.693485 4.821229 7.185289 4.381639 5.383277 43 H 7.656948 8.396272 2.218953 8.997692 9.651178 44 H 5.850620 5.003685 7.998227 6.437400 5.656955 45 H 9.320248 9.600073 2.746773 10.687669 10.941412 46 H 7.404594 6.659510 2.684899 8.663711 8.023066 47 H 11.320791 11.233144 4.661721 12.687709 12.611790 48 H 9.822946 8.867384 4.642050 11.055212 10.198357 21 22 23 24 25 21 C 0.000000 22 C 6.984517 0.000000 23 C 5.100992 8.915144 0.000000 24 C 7.881356 2.542858 9.853746 0.000000 25 C 2.103874 7.748270 5.714944 7.977684 0.000000 26 C 8.951565 3.029955 11.162286 1.407458 9.117716 27 C 8.010457 3.786916 9.810243 1.407625 7.749629 28 C 9.980520 4.415667 12.267795 2.431723 9.930063 29 C 9.142679 4.969418 11.045894 2.432955 8.685159 30 C 10.072926 5.228513 12.221584 2.811293 9.738344 31 C 11.294427 6.635430 13.493076 4.242349 10.806827 32 H 4.974381 4.227319 4.874598 5.706729 6.083232 33 H 3.210573 3.906963 6.149741 4.713099 3.882386 34 H 2.656369 4.710613 5.116045 6.121456 4.156618 35 H 6.458392 4.890131 5.728089 4.946968 6.603152 36 H 6.184682 5.794750 4.317996 6.436364 6.657968 37 H 7.043704 4.627983 5.940238 5.394002 7.656311 38 H 3.703775 5.723898 5.156864 5.652134 3.176022 39 H 4.739989 7.332442 3.376311 7.463335 4.383382 40 H 5.046800 8.586483 2.165625 10.041463 6.376826 41 H 5.826501 9.487785 2.147409 9.880863 5.653882 42 H 1.080673 7.067650 5.170094 8.284980 3.162687 43 H 7.737086 1.080039 9.892127 2.948729 8.564649 44 H 3.148989 8.557605 6.324524 8.529780 1.081337 45 H 9.127457 2.731133 11.408622 2.167832 9.519921 46 H 7.384168 4.056594 8.905267 2.151681 7.018328 47 H 10.845214 5.072528 13.258575 3.413725 10.853954 48 H 9.444403 5.911223 11.193935 3.415522 8.758317 26 27 28 29 30 26 C 0.000000 27 C 2.420910 0.000000 28 C 1.387358 2.795452 0.000000 29 C 2.796634 1.388143 2.433799 0.000000 30 C 2.418353 2.417256 1.407239 1.405744 0.000000 31 C 3.726163 3.726100 2.458745 2.458426 1.431057 32 H 6.827437 6.168490 8.099692 7.550437 8.422368 33 H 5.808322 5.005846 6.907682 6.245740 7.102301 34 H 7.165403 6.562332 8.381041 7.870134 8.698956 35 H 6.276858 4.762067 7.227969 5.953100 7.094676 36 H 7.723200 6.429079 8.793322 7.675881 8.778769 37 H 6.540353 5.619663 7.651545 6.877276 7.804513 38 H 6.989643 5.289990 7.842011 6.366338 7.575986 39 H 8.858177 7.062634 9.746983 8.141209 9.433554 40 H 11.216977 10.296518 12.454293 11.628582 12.649623 41 H 11.267143 9.532781 12.203580 10.614971 11.912528 42 H 9.289242 8.574301 10.398946 9.763503 10.620956 43 H 2.917735 4.327601 4.254910 5.327559 5.303082 44 H 9.667022 8.150899 10.366003 8.962205 10.047387 45 H 1.084248 3.410316 2.131885 3.880780 3.394038 46 H 3.399586 1.082842 3.878250 2.146194 3.400985 47 H 2.147750 3.879828 1.084382 3.416590 2.163638 48 H 3.881235 2.149481 3.416768 1.084605 2.162048 31 32 33 34 35 31 C 0.000000 32 H 9.825744 0.000000 33 H 8.419221 3.245438 0.000000 34 H 10.059205 2.611159 1.777298 0.000000 35 H 8.341767 3.062945 4.316695 4.781391 0.000000 36 H 10.064603 2.499961 4.742608 4.536809 1.775260 37 H 9.120851 2.474431 4.881979 4.895996 1.773513 38 H 8.742439 4.052747 2.620928 3.478474 3.535205 39 H 10.584258 4.331611 4.569207 4.604790 3.539423 40 H 14.007880 4.534375 6.148971 4.643227 6.453381 41 H 13.059125 5.825916 6.633971 6.134120 5.543499 42 H 11.889247 4.932411 3.596689 2.557711 6.881850 43 H 6.638962 5.160778 4.753838 5.502935 5.942127 44 H 11.017120 7.019190 4.777396 5.209192 7.207527 45 H 4.588601 6.855454 6.008580 7.189618 6.729925 46 H 4.601719 5.609035 4.516237 6.051050 3.921176 47 H 2.682598 8.973953 7.794059 9.221505 8.241740 48 H 2.682083 8.081056 6.730765 8.385059 6.177290 36 37 38 39 40 36 H 0.000000 37 H 1.770824 0.000000 38 H 4.033687 4.856337 0.000000 39 H 3.171826 4.709855 2.456349 0.000000 40 H 4.943307 6.156760 6.079049 4.957095 0.000000 41 H 4.516360 6.282587 4.807538 2.499011 4.305269 42 H 6.431066 7.208988 4.530595 5.387205 4.662663 43 H 6.825243 5.581082 6.723890 8.397091 9.433732 44 H 7.356814 8.411586 3.703940 4.787266 7.207947 45 H 8.021076 6.736352 7.517244 9.362669 11.258037 46 H 5.613628 5.025349 4.376861 6.045662 9.541346 47 H 9.772654 8.557166 8.872757 10.804259 13.357018 48 H 7.931255 7.301270 6.446511 8.113242 11.965240 41 42 43 44 45 41 H 0.000000 42 H 6.260946 0.000000 43 H 10.537361 7.751893 0.000000 44 H 5.950580 4.179042 9.374313 0.000000 45 H 11.705605 9.344559 2.254372 10.151761 0.000000 46 H 8.515499 8.010722 4.803712 7.395972 4.304092 47 H 13.254304 11.217544 4.700694 11.296472 2.453010 48 H 10.556259 10.153848 6.349294 8.915764 4.965359 46 47 48 46 H 0.000000 47 H 4.962630 0.000000 48 H 2.477231 4.313245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689003 0.0619139 0.0588370 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.7866068515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.004565 0.014499 0.003392 Rot= 1.000000 -0.000647 -0.000103 0.000708 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1641 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2936 1151. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44121540 A.U. after 11 cycles NFock= 11 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 -0.000388432 -0.000109808 0.000120764 2 9 0.000139454 -0.000532750 0.000018336 3 9 0.000071883 -0.000042595 0.000065772 4 8 0.000133223 -0.000479382 0.000436684 5 7 0.000565028 0.000695249 -0.000980892 6 7 0.000456611 0.000302174 0.000149119 7 7 0.000973076 -0.001505455 -0.001013384 8 7 -0.001114511 0.000717517 0.000778143 9 7 -0.000439095 -0.000152750 0.000198016 10 6 -0.000147695 0.000054929 0.000047184 11 6 -0.000126453 0.000807324 -0.000693590 12 6 0.000684864 -0.000060339 -0.000306979 13 6 -0.000126223 0.000511522 -0.000153867 14 6 0.000085209 0.000200598 0.000082252 15 6 0.000536133 0.000214759 0.000084348 16 6 0.000180976 0.000058237 -0.000059213 17 6 0.000289960 -0.000202403 0.000329501 18 6 -0.000374978 -0.000088998 -0.000778392 19 6 -0.000260043 -0.000016715 -0.000317362 20 6 -0.000206189 -0.000122473 0.000194538 21 6 0.000141007 0.001553111 -0.001803562 22 6 -0.000313825 -0.000000415 0.000191541 23 6 -0.000049280 0.000073246 -0.000024099 24 6 -0.000091239 0.000105208 -0.000415327 25 6 -0.000407420 -0.001919410 0.002716127 26 6 -0.000302472 0.000151926 -0.000485617 27 6 -0.000340394 -0.000416106 0.000927605 28 6 -0.000300134 0.000163120 -0.000611223 29 6 0.000402107 -0.000128557 0.000628693 30 6 0.000077041 -0.000033751 0.000173064 31 6 0.000928183 0.000300293 -0.000386202 32 1 -0.000675822 -0.000121825 0.000478553 33 1 0.000264411 -0.000140315 -0.000093866 34 1 -0.000015722 0.000066097 -0.000044366 35 1 0.000085760 0.000164946 -0.000008001 36 1 0.000025388 0.000006378 0.000022593 37 1 0.000150106 -0.000067060 -0.000000951 38 1 -0.000123659 -0.000100707 0.000310104 39 1 0.000174725 0.000045266 0.000047612 40 1 0.000028287 0.000028305 -0.000082365 41 1 0.000015306 -0.000006440 0.000131215 42 1 -0.000226250 0.000187163 -0.000059989 43 1 -0.000159679 0.000039537 -0.000061438 44 1 -0.000062430 -0.000109463 0.000240760 45 1 -0.000039246 -0.000061482 0.000068771 46 1 -0.000383752 -0.000092019 0.000036173 47 1 0.000114198 0.000082985 -0.000204235 48 1 0.000152008 -0.000018673 0.000107452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716127 RMS 0.000500448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002267008 RMS 0.000410323 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.64D-04 DEPred=-5.63D-04 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 2.5227D-01 7.9069D-01 Trust test= 6.47D-01 RLast= 2.64D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00226 0.00242 0.00285 0.00614 0.00788 Eigenvalues --- 0.00933 0.01103 0.01152 0.01390 0.01573 Eigenvalues --- 0.01584 0.01648 0.01655 0.01665 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02113 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02196 Eigenvalues --- 0.02227 0.02228 0.02239 0.02304 0.02417 Eigenvalues --- 0.02466 0.02500 0.02597 0.03626 0.04622 Eigenvalues --- 0.04803 0.05034 0.05418 0.05492 0.05605 Eigenvalues --- 0.05812 0.06408 0.06858 0.09302 0.12786 Eigenvalues --- 0.14317 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16092 0.16923 Eigenvalues --- 0.17054 0.18330 0.19125 0.21758 0.22181 Eigenvalues --- 0.22526 0.22834 0.23322 0.23621 0.23862 Eigenvalues --- 0.23991 0.24429 0.24629 0.24808 0.24986 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25396 0.26252 0.27164 0.27987 0.28364 Eigenvalues --- 0.28516 0.29812 0.31455 0.31823 0.34418 Eigenvalues --- 0.34475 0.34544 0.34629 0.34787 0.34966 Eigenvalues --- 0.35260 0.35348 0.35430 0.35438 0.35535 Eigenvalues --- 0.35596 0.35615 0.35651 0.35862 0.35916 Eigenvalues --- 0.36038 0.37377 0.40549 0.41102 0.41789 Eigenvalues --- 0.42162 0.42468 0.43088 0.44674 0.44976 Eigenvalues --- 0.46045 0.46131 0.46495 0.46684 0.46855 Eigenvalues --- 0.47105 0.47552 0.47742 0.48574 0.50533 Eigenvalues --- 0.51374 0.51867 0.53953 0.54331 0.57936 Eigenvalues --- 0.60094 0.64420 1.25129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.89680148D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.32792 0.18735 0.48473 Iteration 1 RMS(Cart)= 0.03022763 RMS(Int)= 0.00021885 Iteration 2 RMS(Cart)= 0.00040108 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34058 -0.00017 0.00251 -0.00292 -0.00041 3.34017 R2 3.25813 0.00001 0.00254 -0.00256 -0.00001 3.25812 R3 2.57365 0.00013 0.00219 -0.00216 0.00004 2.57369 R4 2.54895 -0.00008 -0.00348 0.00355 0.00007 2.54901 R5 2.67558 -0.00079 -0.00428 0.00347 -0.00081 2.67477 R6 1.84865 -0.00010 -0.00043 0.00046 0.00003 1.84869 R7 2.57680 -0.00158 -0.00193 0.00052 -0.00142 2.57538 R8 2.75525 -0.00023 -0.00196 0.00200 0.00004 2.75529 R9 2.54542 0.00083 0.00288 -0.00214 0.00073 2.54616 R10 2.45623 -0.00036 -0.00285 0.00267 -0.00019 2.45604 R11 2.61903 -0.00105 -0.00224 0.00114 -0.00110 2.61793 R12 2.50716 0.00050 0.00098 -0.00053 0.00045 2.50761 R13 2.51059 -0.00167 -0.00430 0.00298 -0.00132 2.50927 R14 2.56930 -0.00057 -0.00174 0.00110 -0.00064 2.56866 R15 2.20076 -0.00051 -0.00089 0.00071 -0.00018 2.20059 R16 2.97521 -0.00156 -0.00143 -0.00162 -0.00305 2.97217 R17 2.94131 -0.00072 -0.00125 0.00005 -0.00120 2.94011 R18 2.91619 -0.00025 -0.00078 0.00055 -0.00023 2.91596 R19 2.91076 -0.00026 -0.00073 0.00030 -0.00042 2.91034 R20 2.85902 -0.00049 -0.00144 0.00062 -0.00082 2.85820 R21 2.06434 0.00078 0.00196 -0.00111 0.00085 2.06520 R22 2.06282 0.00021 0.00045 -0.00014 0.00031 2.06313 R23 2.05755 -0.00006 0.00065 -0.00059 0.00006 2.05762 R24 2.64260 -0.00002 -0.00093 0.00104 0.00011 2.64271 R25 2.64799 -0.00054 -0.00090 0.00034 -0.00056 2.64743 R26 2.06100 0.00011 -0.00034 0.00055 0.00021 2.06121 R27 2.06463 -0.00003 0.00026 -0.00033 -0.00006 2.06457 R28 2.06567 0.00011 0.00035 -0.00019 0.00016 2.06583 R29 2.62206 0.00024 -0.00009 0.00037 0.00028 2.62234 R30 2.63546 0.00016 -0.00032 0.00051 0.00019 2.63564 R31 2.04651 0.00009 0.00034 -0.00024 0.00009 2.04660 R32 2.59736 0.00043 0.00025 0.00022 0.00047 2.59783 R33 2.78645 -0.00025 -0.00023 -0.00014 -0.00037 2.78608 R34 2.62642 -0.00029 0.00027 -0.00062 -0.00035 2.62607 R35 2.04676 -0.00009 -0.00016 0.00004 -0.00012 2.04664 R36 2.62479 -0.00021 0.00015 -0.00043 -0.00028 2.62451 R37 2.04844 -0.00013 -0.00013 -0.00006 -0.00019 2.04825 R38 2.04218 -0.00003 0.00037 -0.00044 -0.00007 2.04211 R39 2.04098 -0.00015 -0.00024 0.00003 -0.00021 2.04076 R40 2.65971 -0.00031 -0.00167 0.00137 -0.00030 2.65941 R41 2.66003 -0.00109 -0.00185 0.00061 -0.00124 2.65879 R42 2.04343 -0.00024 -0.00036 0.00001 -0.00036 2.04307 R43 2.62173 0.00037 0.00038 0.00002 0.00040 2.62213 R44 2.04893 0.00009 0.00089 -0.00079 0.00009 2.04902 R45 2.62321 0.00054 0.00066 -0.00008 0.00058 2.62379 R46 2.04628 0.00030 0.00079 -0.00037 0.00042 2.04670 R47 2.65930 -0.00068 -0.00153 0.00078 -0.00074 2.65855 R48 2.04918 -0.00002 0.00027 -0.00031 -0.00004 2.04915 R49 2.65647 -0.00035 -0.00104 0.00067 -0.00037 2.65610 R50 2.04961 -0.00010 0.00015 -0.00032 -0.00017 2.04944 R51 2.70431 0.00054 0.00182 -0.00118 0.00064 2.70494 A1 1.55858 -0.00055 -0.00238 0.00147 -0.00092 1.55766 A2 1.87883 -0.00061 0.00057 -0.00195 -0.00137 1.87746 A3 2.10057 -0.00048 -0.00124 0.00095 -0.00029 2.10028 A4 1.90637 0.00031 -0.00067 0.00107 0.00039 1.90677 A5 2.27599 0.00016 0.00183 -0.00202 -0.00018 2.27580 A6 1.96354 -0.00018 0.00127 -0.00192 -0.00065 1.96288 A7 1.79626 -0.00176 -0.00323 -0.00026 -0.00350 1.79276 A8 1.79770 -0.00190 -0.00354 -0.00098 -0.00451 1.79319 A9 1.87288 0.00015 -0.00069 -0.00150 -0.00219 1.87069 A10 1.90586 -0.00046 -0.00143 -0.00003 -0.00146 1.90440 A11 1.92903 0.00007 0.00116 0.00033 0.00150 1.93052 A12 1.91901 -0.00021 0.00030 -0.00133 -0.00104 1.91797 A13 1.90944 -0.00022 -0.00190 0.00316 0.00126 1.91070 A14 1.92688 0.00065 0.00247 -0.00067 0.00180 1.92868 A15 1.94619 0.00032 -0.00264 0.00271 0.00009 1.94628 A16 1.98167 -0.00049 -0.00325 0.00057 -0.00267 1.97900 A17 1.85069 -0.00007 0.00093 -0.00043 0.00049 1.85118 A18 1.91901 -0.00003 -0.00119 0.00034 -0.00083 1.91818 A19 1.89326 0.00009 0.00500 -0.00276 0.00223 1.89550 A20 1.86817 0.00019 0.00184 -0.00082 0.00102 1.86918 A21 1.95569 -0.00078 -0.00087 -0.00025 -0.00112 1.95457 A22 1.88768 0.00040 0.00167 -0.00006 0.00162 1.88930 A23 1.87397 0.00017 0.00121 -0.00190 -0.00068 1.87329 A24 1.89750 -0.00013 -0.00405 0.00340 -0.00065 1.89686 A25 1.94191 0.00040 0.00031 0.00020 0.00051 1.94242 A26 1.90587 -0.00006 0.00190 -0.00152 0.00039 1.90627 A27 2.14667 0.00027 0.00123 -0.00070 0.00054 2.14721 A28 2.10944 -0.00030 -0.00143 0.00092 -0.00050 2.10893 A29 2.02708 0.00003 0.00018 -0.00022 -0.00004 2.02704 A30 1.92939 -0.00023 -0.00521 0.00452 -0.00069 1.92870 A31 1.93228 0.00004 0.00027 -0.00003 0.00025 1.93253 A32 1.91755 0.00005 0.00130 -0.00112 0.00019 1.91774 A33 1.89909 0.00008 0.00123 -0.00116 0.00007 1.89916 A34 1.89564 0.00004 0.00128 -0.00145 -0.00017 1.89547 A35 1.88899 0.00003 0.00127 -0.00091 0.00037 1.88936 A36 1.97716 0.00060 0.00097 0.00020 0.00117 1.97833 A37 2.10667 -0.00019 0.00103 -0.00144 -0.00040 2.10627 A38 2.19859 -0.00041 -0.00178 0.00110 -0.00067 2.19792 A39 2.08145 0.00006 -0.00035 0.00057 0.00023 2.08168 A40 2.03976 0.00003 0.00035 -0.00045 -0.00010 2.03966 A41 2.16197 -0.00008 -0.00000 -0.00012 -0.00012 2.16185 A42 2.13364 -0.00001 -0.00051 0.00054 0.00002 2.13366 A43 2.05928 -0.00016 -0.00353 0.00329 -0.00024 2.05904 A44 2.09024 0.00017 0.00404 -0.00383 0.00022 2.09046 A45 1.99866 0.00000 -0.00076 0.00077 0.00001 1.99867 A46 2.07922 -0.00079 -0.00361 0.00207 -0.00154 2.07768 A47 2.20530 0.00079 0.00437 -0.00284 0.00152 2.20682 A48 2.04631 0.00005 0.00086 -0.00072 0.00013 2.04644 A49 2.11158 0.00001 0.00054 -0.00053 0.00001 2.11160 A50 2.12530 -0.00006 -0.00140 0.00125 -0.00015 2.12515 A51 2.06727 0.00011 0.00148 -0.00131 0.00017 2.06744 A52 2.12097 -0.00003 0.00094 -0.00100 -0.00007 2.12090 A53 2.09495 -0.00008 -0.00242 0.00231 -0.00010 2.09485 A54 1.92647 0.00109 0.00278 -0.00024 0.00254 1.92901 A55 2.14389 -0.00025 -0.00033 -0.00003 -0.00035 2.14353 A56 2.21279 -0.00084 -0.00244 0.00024 -0.00220 2.21059 A57 1.92681 0.00013 0.00090 -0.00051 0.00039 1.92720 A58 2.10502 -0.00013 0.00050 -0.00097 -0.00047 2.10454 A59 2.25134 0.00001 -0.00140 0.00148 0.00008 2.25143 A60 2.06904 -0.00002 0.00064 -0.00070 -0.00006 2.06898 A61 2.08404 0.00013 0.00136 -0.00114 0.00023 2.08427 A62 2.13011 -0.00010 -0.00201 0.00183 -0.00017 2.12994 A63 2.12212 0.00084 0.00337 -0.00168 0.00169 2.12381 A64 2.09061 -0.00064 -0.00313 0.00190 -0.00123 2.08938 A65 2.07045 -0.00020 -0.00024 -0.00022 -0.00046 2.06999 A66 1.99794 0.00227 0.00467 0.00041 0.00508 2.00301 A67 2.12531 -0.00103 -0.00158 -0.00063 -0.00221 2.12310 A68 2.15992 -0.00124 -0.00309 0.00023 -0.00286 2.15707 A69 2.11071 0.00014 0.00031 -0.00002 0.00029 2.11100 A70 2.10081 -0.00011 -0.00121 0.00096 -0.00025 2.10056 A71 2.07164 -0.00003 0.00090 -0.00094 -0.00004 2.07160 A72 2.11130 -0.00002 -0.00135 0.00131 -0.00005 2.11125 A73 2.07613 -0.00026 -0.00307 0.00236 -0.00071 2.07542 A74 2.09575 0.00028 0.00443 -0.00367 0.00076 2.09651 A75 2.09174 0.00024 0.00159 -0.00109 0.00049 2.09223 A76 2.09737 0.00013 0.00191 -0.00143 0.00048 2.09786 A77 2.09407 -0.00037 -0.00350 0.00252 -0.00098 2.09309 A78 2.09105 0.00043 0.00306 -0.00218 0.00088 2.09193 A79 2.09876 -0.00006 0.00038 -0.00037 0.00002 2.09878 A80 2.09337 -0.00038 -0.00344 0.00254 -0.00090 2.09247 A81 2.09111 -0.00059 -0.00336 0.00220 -0.00116 2.08995 A82 2.09535 0.00025 0.00098 -0.00047 0.00050 2.09586 A83 2.09673 0.00035 0.00238 -0.00173 0.00065 2.09738 A84 3.14128 -0.00000 -0.00036 -0.00001 -0.00036 3.14092 A85 3.14088 0.00002 0.00006 0.00059 0.00065 3.14153 D1 0.00652 0.00001 -0.00028 0.00053 0.00024 0.00677 D2 3.10847 0.00007 0.00615 -0.00328 0.00286 3.11133 D3 -0.00252 -0.00006 -0.00084 -0.00094 -0.00178 -0.00430 D4 3.13321 -0.00003 0.00001 -0.00079 -0.00079 3.13242 D5 -2.79286 0.00013 0.00988 -0.00410 0.00578 -2.78709 D6 -0.71346 -0.00029 0.00905 -0.00657 0.00249 -0.71097 D7 1.40948 0.00027 0.01193 -0.00720 0.00473 1.41421 D8 3.11568 0.00010 -0.00058 0.00243 0.00184 3.11752 D9 -0.00418 0.00020 0.00260 0.00253 0.00514 0.00096 D10 -1.00643 0.00035 0.00144 0.00716 0.00860 -0.99784 D11 1.08479 -0.00002 -0.00301 0.01118 0.00817 1.09296 D12 3.13944 0.00022 0.00077 0.00835 0.00912 -3.13463 D13 2.10821 0.00022 -0.00257 0.00708 0.00452 2.11273 D14 -2.08375 -0.00015 -0.00702 0.01111 0.00409 -2.07966 D15 -0.02910 0.00009 -0.00324 0.00828 0.00504 -0.02406 D16 -0.00118 -0.00018 -0.00229 -0.00255 -0.00485 -0.00603 D17 -3.13468 -0.00013 -0.00400 0.00093 -0.00307 -3.13775 D18 -3.11815 -0.00005 0.00139 -0.00249 -0.00111 -3.11926 D19 0.03154 0.00000 -0.00032 0.00099 0.00066 0.03221 D20 -0.00860 0.00004 0.00132 0.00005 0.00138 -0.00723 D21 -3.10808 -0.00002 -0.00557 0.00417 -0.00141 -3.10949 D22 0.00673 -0.00010 -0.00204 -0.00081 -0.00286 0.00388 D23 -3.13240 -0.00004 -0.00061 -0.00038 -0.00098 -3.13338 D24 0.00835 -0.00015 -0.00216 -0.00176 -0.00392 0.00443 D25 -3.13910 -0.00007 -0.00192 0.00027 -0.00164 -3.14074 D26 0.00586 0.00007 0.00088 0.00137 0.00225 0.00811 D27 3.13896 0.00002 0.00269 -0.00229 0.00040 3.13936 D28 -0.00909 0.00005 0.00085 0.00031 0.00116 -0.00792 D29 3.13849 -0.00003 0.00060 -0.00177 -0.00117 3.13732 D30 -0.94527 0.00006 0.02636 -0.00062 0.02574 -0.91953 D31 1.23415 -0.00010 0.02016 0.00247 0.02262 1.25677 D32 -3.00275 -0.00018 0.02121 0.00150 0.02272 -2.98003 D33 -3.01621 0.00065 0.02831 0.00103 0.02934 -2.98687 D34 -0.83678 0.00048 0.02211 0.00411 0.02622 -0.81057 D35 1.20951 0.00040 0.02316 0.00315 0.02631 1.23582 D36 1.14810 0.00011 0.02628 0.00068 0.02696 1.17506 D37 -2.95566 -0.00005 0.02008 0.00376 0.02384 -2.93182 D38 -0.90937 -0.00013 0.02114 0.00280 0.02394 -0.88543 D39 1.14803 0.00013 -0.00057 0.01943 0.01885 1.16689 D40 -0.93743 0.00020 0.00053 0.01742 0.01796 -0.91948 D41 -3.03696 0.00010 0.00060 0.01697 0.01757 -3.01938 D42 -3.08462 -0.00008 -0.00208 0.01682 0.01474 -3.06988 D43 1.11310 -0.00002 -0.00097 0.01481 0.01384 1.12694 D44 -0.98642 -0.00011 -0.00090 0.01436 0.01346 -0.97296 D45 -0.97621 -0.00007 -0.00266 0.01946 0.01680 -0.95941 D46 -3.06168 -0.00001 -0.00155 0.01745 0.01590 -3.04578 D47 1.12199 -0.00010 -0.00148 0.01700 0.01552 1.13750 D48 -3.07538 -0.00038 -0.02121 -0.00982 -0.03104 -3.10642 D49 0.06549 -0.00017 -0.01406 -0.01265 -0.02670 0.03879 D50 1.14922 -0.00047 -0.01990 -0.01012 -0.03002 1.11920 D51 -1.99309 -0.00026 -0.01275 -0.01294 -0.02569 -2.01878 D52 -0.96489 -0.00048 -0.02061 -0.01008 -0.03069 -0.99558 D53 2.17598 -0.00027 -0.01345 -0.01290 -0.02636 2.14962 D54 1.13473 -0.00021 -0.00583 -0.00183 -0.00766 1.12706 D55 -0.97106 -0.00018 -0.00412 -0.00334 -0.00746 -0.97852 D56 -3.05655 -0.00027 -0.00670 -0.00149 -0.00819 -3.06474 D57 -1.07928 0.00021 0.00126 -0.00487 -0.00361 -1.08289 D58 3.09812 0.00024 0.00297 -0.00638 -0.00341 3.09471 D59 1.01263 0.00015 0.00039 -0.00453 -0.00414 1.00849 D60 -3.11678 -0.00006 -0.00318 -0.00248 -0.00566 -3.12244 D61 1.06062 -0.00003 -0.00147 -0.00399 -0.00546 1.05516 D62 -1.02487 -0.00012 -0.00405 -0.00214 -0.00618 -1.03105 D63 1.96808 -0.00017 -0.00133 -0.00241 -0.00374 1.96434 D64 -1.21852 -0.00008 0.00603 -0.00676 -0.00073 -1.21924 D65 -2.12115 -0.00014 -0.00819 0.00190 -0.00629 -2.12744 D66 0.97544 -0.00005 -0.00083 -0.00245 -0.00328 0.97216 D67 -0.06801 0.00007 -0.00182 -0.00168 -0.00349 -0.07150 D68 3.02859 0.00015 0.00554 -0.00603 -0.00049 3.02810 D69 0.00057 -0.00023 0.00112 -0.00291 -0.00180 -0.00122 D70 3.13957 0.00008 0.00413 -0.00239 0.00174 3.14131 D71 -3.14033 -0.00043 -0.00573 -0.00021 -0.00594 3.13692 D72 -0.00133 -0.00012 -0.00272 0.00031 -0.00241 -0.00373 D73 -3.14028 -0.00005 -0.00391 0.00272 -0.00120 -3.14148 D74 0.00864 -0.00011 -0.00408 0.00262 -0.00146 0.00718 D75 0.00064 0.00015 0.00277 0.00008 0.00285 0.00349 D76 -3.13363 0.00009 0.00260 -0.00001 0.00259 -3.13104 D77 3.14001 0.00031 0.00375 0.00013 0.00388 -3.13929 D78 -0.00018 0.00024 0.00278 0.00014 0.00293 0.00275 D79 0.00096 0.00002 0.00081 -0.00038 0.00042 0.00138 D80 -3.13924 -0.00005 -0.00016 -0.00037 -0.00053 -3.13977 D81 0.00036 -0.00007 -0.00097 -0.00038 -0.00134 -0.00098 D82 -3.14042 -0.00005 -0.00117 0.00040 -0.00077 -3.14120 D83 3.13450 -0.00001 -0.00082 -0.00025 -0.00108 3.13343 D84 -0.00628 0.00001 -0.00103 0.00052 -0.00051 -0.00679 D85 -0.00164 0.00010 0.00179 0.00118 0.00297 0.00133 D86 -3.13674 0.00006 0.00084 0.00104 0.00187 -3.13487 D87 3.13729 0.00004 0.00020 0.00072 0.00093 3.13821 D88 0.00219 0.00000 -0.00074 0.00057 -0.00017 0.00201 D89 -3.04802 -0.00004 0.00129 -0.00312 -0.00184 -3.04985 D90 0.09461 -0.00006 0.00143 -0.00375 -0.00232 0.09229 D91 0.09635 0.00002 0.00292 -0.00264 0.00029 0.09664 D92 -3.04421 0.00000 0.00307 -0.00326 -0.00019 -3.04440 D93 -3.14079 -0.00003 -0.00060 -0.00008 -0.00068 -3.14148 D94 0.00015 0.00007 0.00120 0.00006 0.00127 0.00142 D95 -0.00061 0.00004 0.00037 -0.00010 0.00028 -0.00033 D96 3.14033 0.00014 0.00218 0.00005 0.00223 -3.14063 D97 3.14016 0.00006 0.00070 0.00045 0.00115 3.14130 D98 -0.00078 -0.00005 -0.00112 0.00030 -0.00082 -0.00160 D99 -0.00223 0.00004 0.00090 -0.00032 0.00059 -0.00165 D100 3.14002 -0.00006 -0.00092 -0.00046 -0.00138 3.13864 D101 -3.13639 -0.00001 0.00044 -0.00077 -0.00033 -3.13672 D102 0.01148 0.00001 0.00138 -0.00137 0.00001 0.01149 D103 0.00418 0.00000 0.00030 -0.00016 0.00015 0.00433 D104 -3.13114 0.00002 0.00124 -0.00075 0.00048 -3.13065 D105 3.13750 0.00001 -0.00068 0.00093 0.00025 3.13775 D106 -0.00185 0.00000 -0.00087 0.00098 0.00011 -0.00175 D107 -0.00309 -0.00001 -0.00054 0.00032 -0.00022 -0.00331 D108 3.14074 -0.00002 -0.00074 0.00038 -0.00036 3.14038 D109 -0.00245 0.00000 0.00014 -0.00013 0.00001 -0.00244 D110 -3.14092 0.00001 0.00043 -0.00022 0.00021 -3.14070 D111 3.13297 -0.00001 -0.00079 0.00046 -0.00032 3.13265 D112 -0.00550 -0.00001 -0.00050 0.00038 -0.00012 -0.00562 D113 0.00029 0.00001 0.00034 -0.00020 0.00014 0.00042 D114 -3.13969 -0.00001 -0.00004 -0.00012 -0.00016 -3.13985 D115 3.13961 0.00001 0.00052 -0.00025 0.00028 3.13989 D116 -0.00036 -0.00000 0.00014 -0.00017 -0.00002 -0.00038 D117 -0.00043 -0.00000 -0.00035 0.00025 -0.00010 -0.00053 D118 -3.14138 0.00001 0.00012 0.00019 0.00032 -3.14106 D119 3.13804 -0.00001 -0.00063 0.00034 -0.00030 3.13774 D120 -0.00291 0.00000 -0.00015 0.00027 0.00012 -0.00279 D121 0.00151 0.00000 0.00012 -0.00009 0.00003 0.00153 D122 -3.14073 -0.00002 -0.00036 -0.00003 -0.00039 -3.14112 D123 3.14148 0.00001 0.00050 -0.00017 0.00033 -3.14137 D124 -0.00076 -0.00000 0.00002 -0.00011 -0.00009 -0.00085 Item Value Threshold Converged? Maximum Force 0.002267 0.000002 NO RMS Force 0.000410 0.000001 NO Maximum Displacement 0.120609 0.000006 NO RMS Displacement 0.030181 0.000004 NO Predicted change in Energy=-9.577224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.770972 2.575684 2 9 0 -3.569144 -1.122556 1.749297 3 9 0 -7.054392 -1.115986 -1.398900 4 8 0 -0.881372 0.259983 -1.297756 5 7 0 -2.122940 2.064549 0.696681 6 7 0 1.553805 -1.021457 0.241712 7 7 0 -1.818067 2.771267 -0.428006 8 7 0 -3.477071 3.796292 0.719427 9 7 0 8.673511 1.000976 -1.641086 10 6 0 -1.568438 -0.218031 -0.156318 11 6 0 -0.890969 -1.575246 0.259267 12 6 0 -1.426593 0.818768 0.995013 13 6 0 -3.056576 -0.464301 -0.481634 14 6 0 -0.814301 -2.554647 -0.926801 15 6 0 0.481042 -1.398877 0.870925 16 6 0 -3.983122 -0.899629 0.471097 17 6 0 -3.551699 -0.261200 -1.776351 18 6 0 2.667629 -0.991982 1.064946 19 6 0 -5.324652 -1.126208 0.197939 20 6 0 -4.890738 -0.474490 -2.103051 21 6 0 -3.114571 2.690965 1.359761 22 6 0 2.425860 -1.366502 2.365377 23 6 0 -5.755218 -0.903955 -1.104507 24 6 0 3.963710 -0.572990 0.500793 25 6 0 -2.659832 3.795241 -0.366735 26 6 0 5.150304 -0.626236 1.255547 27 6 0 4.028921 -0.105480 -0.824630 28 6 0 6.361100 -0.222617 0.711107 29 6 0 5.234846 0.299975 -1.380634 30 6 0 6.412117 0.245076 -0.614742 31 6 0 7.658870 0.661948 -1.181059 32 1 0 -1.532667 -2.010135 1.029609 33 1 0 -0.367432 1.044016 1.134254 34 1 0 -1.836615 0.433153 1.927090 35 1 0 -0.163979 -2.158720 -1.707858 36 1 0 -1.806686 -2.728693 -1.349271 37 1 0 -0.411970 -3.514102 -0.591180 38 1 0 -1.058076 1.219573 -1.368473 39 1 0 -2.857351 0.066459 -2.540186 40 1 0 -6.002510 -1.461978 0.973006 41 1 0 -5.261078 -0.313951 -3.108976 42 1 0 -3.525008 2.318788 2.287556 43 1 0 3.114166 -1.422375 3.195649 44 1 0 -2.677341 4.561536 -1.129207 45 1 0 5.134423 -0.991314 2.276413 46 1 0 3.118927 -0.063470 -1.410441 47 1 0 7.268164 -0.269574 1.303449 48 1 0 5.271511 0.659922 -2.403019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457767 0.000000 3 F 8.794287 4.696609 0.000000 4 O 4.672537 4.291860 6.325322 0.000000 5 N 5.154716 3.654743 6.231089 2.962385 0.000000 6 N 2.575736 5.341127 8.763652 3.153116 4.821710 7 N 6.026318 4.792576 6.593366 2.817873 1.362835 8 N 7.240107 5.026348 6.435449 4.828267 2.198436 9 N 9.382934 12.879700 15.871581 9.589720 11.097734 10 C 3.912994 2.907294 5.696141 1.415429 2.499050 11 C 2.853075 3.098022 6.399080 2.406757 3.867453 12 C 3.741660 2.988011 6.414531 2.422044 1.458037 13 C 5.064039 2.381823 4.153144 2.433547 2.941969 14 C 3.920425 4.098969 6.421165 2.839762 5.068057 15 C 1.767544 4.153540 7.874954 3.051421 4.336636 16 C 5.264517 1.361936 3.602277 3.754250 3.506781 17 C 6.311664 3.629384 3.625187 2.762487 3.683252 18 C 2.552722 6.275565 10.030134 4.443555 5.694520 19 C 6.567351 2.342762 2.354145 4.888902 4.547596 20 C 7.452335 4.123977 2.364052 4.154873 4.684648 21 C 6.035202 3.860222 6.133944 4.237834 1.347369 22 C 1.724122 6.031512 10.203318 5.196324 5.937023 23 C 7.535514 3.601514 1.348880 5.014626 5.024911 24 C 3.998029 7.655369 11.193848 5.234830 6.636437 25 C 7.166380 5.430393 6.670657 4.065436 2.101047 26 C 4.722367 8.747508 12.499621 6.609527 7.775135 27 C 5.000159 8.086417 11.144090 4.946554 6.698419 28 C 6.100137 10.024843 13.609763 7.531390 8.786938 29 C 6.319635 9.451471 12.370556 6.116910 7.846399 30 C 6.793723 10.348172 13.557811 7.325416 8.824824 31 C 8.220942 11.740517 14.821895 8.550493 10.058679 32 H 2.778144 2.335163 6.098082 3.315758 4.130655 33 H 3.358567 3.914495 7.469799 2.606436 2.077202 34 H 3.469489 2.335273 6.378655 3.367804 2.063332 35 H 4.399836 4.961926 6.975711 2.555967 5.239785 36 H 4.788141 3.909867 5.490146 3.129065 5.221217 37 H 3.801094 4.600551 7.108103 3.868244 5.975563 38 H 5.274126 4.638052 6.435182 0.978283 2.472404 39 H 6.531151 4.507779 4.507312 2.342131 3.874150 40 H 6.959707 2.576646 2.617652 5.860679 5.250125 41 H 8.410052 5.207619 2.604534 4.774070 5.476148 42 H 5.932706 3.483463 6.151762 4.907336 2.135723 43 H 2.456297 6.844593 11.162586 6.243824 6.769842 44 H 8.103302 6.433507 7.173951 4.664469 3.142638 45 H 4.450383 8.720502 12.731484 7.108461 8.031387 46 H 4.935046 7.472343 10.227626 4.014936 6.037019 47 H 6.796223 10.879963 14.599818 8.570976 9.695831 48 H 7.143004 9.928552 12.493598 6.264146 8.139965 6 7 8 9 10 6 N 0.000000 7 N 5.118867 0.000000 8 N 6.982023 2.262648 0.000000 9 N 7.637105 10.708814 12.689462 0.000000 10 C 3.248434 3.011981 4.530408 10.420558 0.000000 11 C 2.506772 4.497114 5.979389 10.086006 1.572803 12 C 3.582829 2.447548 3.625750 10.440034 1.555838 13 C 4.699922 3.464921 4.446573 11.877975 1.543060 14 C 3.053525 5.442583 7.080596 10.157324 2.573352 15 C 1.299683 4.935912 6.532947 8.898654 2.578759 16 C 5.543016 4.355609 4.729633 12.971660 2.586296 17 C 5.542269 3.744245 4.764212 12.290937 2.561190 18 C 1.385347 6.042550 7.797710 6.882231 4.476019 19 C 6.879394 5.279987 5.283608 14.277797 3.880648 20 C 6.879624 4.773052 5.310783 13.652079 3.859174 21 C 6.068430 2.209860 1.327849 12.280879 3.626468 22 C 2.321528 6.552483 8.013001 7.790368 4.861311 23 C 7.432895 5.428266 5.532541 14.563821 4.347261 24 C 2.464931 6.743565 8.631549 5.408072 5.582334 25 C 6.428494 1.326968 1.359275 11.742084 4.164345 26 C 3.757508 7.933194 9.709674 4.842653 6.877608 27 C 2.846454 6.528419 8.599294 4.843868 5.638239 28 C 4.895770 8.784059 10.627385 3.518129 7.976843 29 C 4.234176 7.533815 9.619355 3.519041 6.931952 30 C 5.093213 8.611181 10.591846 2.595894 8.007114 31 C 6.490759 9.738001 11.723701 1.164499 9.325646 32 H 3.335352 5.006785 6.131192 10.971120 2.149265 33 H 2.958710 2.743792 4.173363 9.457431 2.168121 34 H 4.056025 3.318674 3.931952 11.113822 2.199215 35 H 2.836366 5.355260 7.233980 9.385593 2.854131 36 H 4.091305 5.576596 7.045930 11.127898 2.789861 37 H 3.281959 6.442795 8.034575 10.199716 3.520030 38 H 3.799583 1.967186 4.104918 9.737858 1.948460 39 H 5.327365 3.585723 4.992073 11.603554 2.724896 40 H 7.604390 6.114962 5.838797 15.109110 4.741705 41 H 7.626946 5.344202 5.893509 14.073254 4.728951 42 H 6.413817 3.239238 2.155074 12.883117 4.029408 43 H 3.364700 7.419194 8.764164 7.757122 5.883274 44 H 7.138055 2.105967 2.154673 11.907201 5.002044 45 H 4.118464 8.355120 9.975130 5.642796 7.172482 46 H 2.469201 5.777095 7.933555 5.660357 4.854700 47 H 5.860590 9.736747 11.503583 3.501368 8.956512 48 H 4.862404 7.656407 9.804294 3.502922 7.252818 11 12 13 14 15 11 C 0.000000 12 C 2.561155 0.000000 13 C 2.544206 2.546290 0.000000 14 C 1.540085 3.930419 3.097663 0.000000 15 C 1.512496 2.927869 3.900973 2.499107 0.000000 16 C 3.172183 3.124614 1.398462 3.838572 4.509753 17 C 3.598603 3.655525 1.400960 3.670829 4.956348 18 C 3.694987 4.477316 5.952888 4.304975 2.232570 19 C 4.456786 4.428670 2.458477 4.862998 5.850927 20 C 4.773926 4.823984 2.448112 4.725247 6.209271 21 C 4.935184 2.547044 3.653737 6.167337 5.467559 22 C 3.934542 4.636237 6.243119 4.769566 2.452906 23 C 5.096217 5.110064 2.804271 5.212392 6.560352 24 C 4.962938 5.588972 7.089526 5.366039 3.598341 25 C 5.688839 3.497804 4.279521 6.636320 6.194817 26 C 6.195980 6.738804 8.390285 6.637614 4.748359 27 C 5.247891 5.824772 7.102863 5.428228 4.139472 28 C 7.390958 7.862140 9.495981 7.720588 5.998684 29 C 6.612967 7.091376 8.374962 6.704253 5.527591 30 C 7.577105 8.022831 9.496161 7.756091 6.331464 31 C 8.954291 9.343743 10.797149 9.066739 7.744602 32 H 1.092855 2.831102 2.644949 2.154085 2.110413 33 H 2.810733 1.091763 3.481035 4.171092 2.599419 34 H 2.776607 1.088845 2.845291 4.256380 3.137412 35 H 2.176819 4.214872 3.569566 1.090746 2.764695 36 H 2.180911 4.269030 2.728093 1.092521 3.454183 37 H 2.170683 4.724323 4.038221 1.093191 2.722021 38 H 3.238591 2.425390 2.759695 3.807786 3.773602 39 H 3.794574 3.887245 2.135190 3.694220 4.992771 40 H 5.162374 5.112856 3.433637 5.632114 6.484663 41 H 5.659839 5.729664 3.432981 5.436583 7.070263 42 H 5.120119 2.885147 3.953912 6.436644 5.645911 43 H 4.968583 5.521233 7.246956 5.805987 3.512582 44 H 6.540572 4.481629 5.081556 7.358801 7.035797 45 H 6.380847 6.925700 8.658928 6.934833 4.878059 46 H 4.599201 5.217883 6.257810 4.680828 3.734485 47 H 8.328658 8.768034 10.479727 8.690328 6.894014 48 H 7.075302 7.512420 8.620477 7.039161 6.156782 16 17 18 19 20 16 C 0.000000 17 C 2.375866 0.000000 18 C 6.677849 6.876558 0.000000 19 C 1.387680 2.790953 8.040290 0.000000 20 C 2.762381 1.394723 8.211755 2.430550 0.000000 21 C 3.799535 4.329151 6.861839 4.561260 5.016567 22 C 6.699352 7.355733 1.374714 8.051457 8.619463 23 C 2.371259 2.391653 8.698196 1.389657 1.388833 24 C 7.953597 7.859006 1.474330 9.309749 9.229895 25 C 4.949229 4.386018 7.304044 5.625014 5.120775 26 C 9.171127 9.222283 2.516699 10.540076 10.588944 27 C 8.154902 7.641716 2.491887 9.464506 9.018362 28 C 10.369131 10.220201 3.789308 11.731863 11.601155 29 C 9.478338 8.813336 3.773674 10.771671 10.180822 30 C 10.514295 10.044067 4.286357 11.844519 11.423107 31 C 11.861877 11.264255 5.717737 13.178429 12.634644 32 H 2.747706 3.874103 4.322079 3.981476 4.842356 33 H 4.158214 4.507190 3.655364 5.491865 5.765960 34 H 2.916113 4.139941 4.802344 4.193802 5.137463 35 H 4.573731 3.883546 4.131310 5.597383 5.033395 36 H 3.375810 3.052211 5.372532 4.163881 3.893712 37 H 4.551596 4.673746 4.311354 5.518984 5.619996 38 H 4.053509 2.928688 4.969243 5.114686 4.254264 39 H 3.356861 1.083017 6.681517 3.873933 2.149041 40 H 2.155476 3.873926 8.683355 1.083034 3.416620 41 H 3.846182 2.168098 8.985863 3.405802 1.083886 42 H 3.723922 4.813770 7.127743 4.412847 5.380060 43 H 7.620232 8.396599 2.219128 8.960337 9.646409 44 H 5.838695 4.943893 8.014023 6.412488 5.586507 45 H 9.295010 9.612840 2.748223 10.664451 10.952200 46 H 7.394488 6.683580 2.682041 8.660850 8.050055 47 H 11.299611 11.249652 4.663012 12.670240 12.628742 48 H 9.815344 8.893268 4.640665 11.055945 10.229770 21 22 23 24 25 21 C 0.000000 22 C 6.940509 0.000000 23 C 5.095987 8.898543 0.000000 24 C 7.841765 2.543878 9.856170 0.000000 25 C 2.099286 7.744178 5.675224 7.981563 0.000000 26 C 8.906336 3.033531 11.161424 1.407300 9.120278 27 C 7.976286 3.786308 9.820655 1.406970 7.756592 28 C 9.934689 4.419412 12.270527 2.431969 9.933888 29 C 9.107105 4.969924 11.059259 2.432616 8.693148 30 C 10.031890 5.231495 12.231279 2.812179 9.745022 31 C 11.253431 6.638993 13.505394 4.243573 10.814632 32 H 4.971092 4.227112 4.858808 5.705715 6.076402 33 H 3.210929 3.889568 6.151006 4.666344 3.882950 34 H 2.655700 4.647531 5.131655 6.057261 4.152463 35 H 6.452575 4.891433 5.761981 4.942721 6.593751 36 H 6.198557 5.793843 4.356660 6.431739 6.652440 37 H 7.043655 4.626737 5.968808 5.384155 7.650474 38 H 3.719869 5.724266 5.161608 5.650289 3.194240 39 H 4.707843 7.350527 3.376465 7.495553 4.320501 40 H 5.073136 8.543139 2.165318 10.016926 6.372343 41 H 5.797122 9.495547 2.147132 9.909300 5.583174 42 H 1.080638 7.000017 5.183242 8.224098 3.158117 43 H 7.686820 1.079925 9.870465 2.950496 8.558805 44 H 3.144069 8.567171 6.272602 8.551246 1.081147 45 H 9.079941 2.735873 11.402743 2.167577 9.520911 46 H 7.356455 4.054015 8.919107 2.150834 7.026595 47 H 10.796719 5.077288 13.259305 3.414050 10.857133 48 H 9.413289 5.911153 11.212520 3.415047 8.768288 26 27 28 29 30 26 C 0.000000 27 C 2.419880 0.000000 28 C 1.387570 2.794864 0.000000 29 C 2.795436 1.388448 2.432473 0.000000 30 C 2.418541 2.417967 1.406845 1.405550 0.000000 31 C 3.726845 3.727267 2.459056 2.459014 1.431395 32 H 6.828493 6.164185 8.099890 7.546198 8.420776 33 H 5.766269 4.948383 6.859778 6.185772 7.046955 34 H 7.098613 6.501277 8.313313 7.807966 8.633531 35 H 6.274702 4.751452 7.223333 5.941344 7.086478 36 H 7.720435 6.419564 8.788532 7.665311 8.771064 37 H 6.533687 5.603099 7.642271 6.859807 7.791029 38 H 6.988309 5.284796 7.838924 6.359770 7.571099 39 H 8.888754 7.098834 9.779279 8.178187 9.469017 40 H 11.187651 10.281109 12.428333 11.615604 12.631625 41 H 11.293513 9.569001 12.234230 10.654975 11.949778 42 H 9.219503 8.522008 10.328555 9.709081 10.557938 43 H 2.922959 4.328237 4.260863 5.329741 5.308103 44 H 9.688759 8.176048 10.390779 8.990374 10.075453 45 H 1.084297 3.409296 2.132091 3.879626 3.394103 46 H 3.398630 1.083065 3.877883 2.147113 3.401976 47 H 2.148216 3.879219 1.084361 3.415123 2.162669 48 H 3.879948 2.149694 3.415239 1.084518 2.161253 31 32 33 34 35 31 C 0.000000 32 H 9.824024 0.000000 33 H 8.362307 3.270559 0.000000 34 H 9.993857 2.620594 1.777706 0.000000 35 H 8.332506 3.064166 4.286784 4.767428 0.000000 36 H 10.055919 2.500097 4.740536 4.553319 1.775371 37 H 9.106362 2.478878 4.873966 4.894090 1.773564 38 H 8.736774 4.050561 2.602201 3.476394 3.511048 39 H 10.620393 4.337103 4.544978 4.597056 3.591441 40 H 13.992297 4.503684 6.169287 4.675092 6.462270 41 H 13.099401 5.822883 6.617918 6.135721 5.598814 42 H 11.826053 4.928633 3.595196 2.556604 6.878076 43 H 6.644871 5.160450 4.738561 5.437137 5.944142 44 H 11.047477 7.011250 4.778272 5.204932 7.198172 45 H 4.589142 6.858762 5.976413 7.123658 6.731294 46 H 4.603252 5.601846 4.456086 5.995260 3.905893 47 H 2.682008 8.975476 7.749611 9.153128 8.238543 48 H 2.681916 8.075208 6.667646 8.326267 6.162187 36 37 38 39 40 36 H 0.000000 37 H 1.771102 0.000000 38 H 4.018655 4.840384 0.000000 39 H 3.214817 4.753833 2.437206 0.000000 40 H 4.960088 6.157274 6.092673 4.956880 0.000000 41 H 4.567315 6.331991 4.800653 2.499227 4.304679 42 H 6.454162 7.211153 4.545391 5.368971 4.707467 43 H 6.824775 5.581132 6.724485 8.412814 9.383789 44 H 7.345333 8.404601 3.721289 4.714763 7.194357 45 H 8.021413 6.734243 7.517996 9.390791 11.222820 46 H 5.600787 5.004526 4.369818 6.083511 9.530858 47 H 9.769191 8.549915 8.870343 10.835705 13.328233 48 H 7.917953 7.280605 6.437947 8.151651 11.958409 41 42 43 44 45 41 H 0.000000 42 H 6.250425 0.000000 43 H 10.541423 7.674605 0.000000 44 H 5.862215 4.174054 9.383663 0.000000 45 H 11.727219 9.270526 2.261028 10.171335 0.000000 46 H 8.554077 7.968200 4.802365 7.420681 4.303023 47 H 13.283575 11.142739 4.707979 11.321242 2.453653 48 H 10.601049 10.106041 6.350999 8.945917 4.964117 46 47 48 46 H 0.000000 47 H 4.962242 0.000000 48 H 2.478331 4.311437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2705369 0.0620478 0.0588609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.7902470613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.002972 -0.003093 0.002949 Rot= 1.000000 0.000069 0.000032 0.000032 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1672. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1279 582. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1672. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2416 727. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44128765 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000204584 0.000018777 -0.000096728 2 9 0.000220048 0.000170040 0.000036397 3 9 0.000083865 0.000008830 0.000050100 4 8 0.000065074 0.000668261 0.000072296 5 7 -0.000037935 0.000023728 -0.000388591 6 7 0.000148363 -0.000002456 0.000152036 7 7 0.000483927 -0.000346876 0.000069965 8 7 -0.000073725 -0.000139414 0.000031654 9 7 -0.000290280 -0.000075160 0.000122444 10 6 0.000042450 -0.000240773 0.000301658 11 6 0.000022204 0.000172515 -0.000312640 12 6 -0.000314155 0.000057644 -0.000256399 13 6 0.000069366 0.000003903 -0.000284371 14 6 0.000040420 0.000134634 -0.000003852 15 6 0.000248567 -0.000084335 0.000108462 16 6 0.000112248 -0.000047163 0.000069922 17 6 0.000172861 -0.000016596 0.000199634 18 6 -0.000150211 0.000151664 -0.000249604 19 6 -0.000071124 0.000018692 -0.000158586 20 6 -0.000105545 -0.000069772 0.000102405 21 6 0.000307886 0.000556133 -0.000197883 22 6 -0.000009178 -0.000079799 0.000068453 23 6 -0.000088121 0.000018366 -0.000084124 24 6 0.000046967 0.000027608 -0.000150126 25 6 -0.000180896 -0.000304516 0.000321679 26 6 -0.000122642 0.000096171 -0.000276938 27 6 -0.000146837 -0.000156148 0.000324830 28 6 -0.000229810 0.000048181 -0.000261885 29 6 0.000174461 -0.000084179 0.000365408 30 6 0.000017780 0.000010213 0.000031945 31 6 0.000543044 0.000136457 -0.000206446 32 1 -0.000065030 -0.000086744 0.000107621 33 1 0.000059579 -0.000127372 -0.000011895 34 1 -0.000213555 -0.000150000 0.000184368 35 1 -0.000024630 0.000066986 0.000095083 36 1 -0.000128355 0.000045590 -0.000032794 37 1 0.000022224 -0.000050559 0.000018121 38 1 -0.000325623 -0.000337043 0.000034895 39 1 0.000082314 -0.000037186 0.000010236 40 1 0.000019244 0.000002579 -0.000034066 41 1 0.000003261 -0.000004929 0.000058427 42 1 -0.000109802 0.000009932 0.000023556 43 1 -0.000023757 0.000001840 -0.000043065 44 1 -0.000018852 0.000032826 0.000043143 45 1 -0.000032774 -0.000040710 0.000076809 46 1 -0.000161976 -0.000045512 0.000031568 47 1 0.000069807 0.000041266 -0.000088475 48 1 0.000073440 0.000004406 0.000025353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668261 RMS 0.000172677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655079 RMS 0.000157743 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= -7.22D-05 DEPred=-9.58D-05 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 4.2426D-01 3.5728D-01 Trust test= 7.54D-01 RLast= 1.19D-01 DXMaxT set to 3.57D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00233 0.00241 0.00562 0.00629 0.00814 Eigenvalues --- 0.00911 0.01100 0.01155 0.01401 0.01573 Eigenvalues --- 0.01586 0.01650 0.01655 0.01685 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02109 0.02114 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02251 0.02324 0.02429 Eigenvalues --- 0.02476 0.02500 0.02789 0.03695 0.04689 Eigenvalues --- 0.04834 0.04936 0.05417 0.05504 0.05606 Eigenvalues --- 0.05810 0.06563 0.06817 0.09357 0.12777 Eigenvalues --- 0.13958 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16017 0.16108 0.17001 Eigenvalues --- 0.17047 0.18415 0.19089 0.21502 0.22094 Eigenvalues --- 0.22431 0.22824 0.23207 0.23605 0.23824 Eigenvalues --- 0.24001 0.24145 0.24627 0.24816 0.24988 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25330 Eigenvalues --- 0.25368 0.26012 0.26962 0.27541 0.28040 Eigenvalues --- 0.28549 0.29223 0.31276 0.31964 0.34418 Eigenvalues --- 0.34501 0.34509 0.34587 0.34773 0.35057 Eigenvalues --- 0.35224 0.35366 0.35420 0.35438 0.35531 Eigenvalues --- 0.35571 0.35604 0.35642 0.35869 0.35893 Eigenvalues --- 0.36019 0.37558 0.40600 0.41110 0.41780 Eigenvalues --- 0.42317 0.42449 0.43169 0.44692 0.44871 Eigenvalues --- 0.45867 0.46097 0.46495 0.46642 0.46753 Eigenvalues --- 0.47084 0.47539 0.47639 0.48302 0.50277 Eigenvalues --- 0.51453 0.51939 0.53715 0.54496 0.57476 Eigenvalues --- 0.60088 0.64287 1.25271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-8.78113952D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.04071 0.25021 0.20296 0.58754 Iteration 1 RMS(Cart)= 0.01958955 RMS(Int)= 0.00007345 Iteration 2 RMS(Cart)= 0.00016383 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34017 -0.00017 0.00343 -0.00390 -0.00048 3.33970 R2 3.25812 0.00012 0.00306 -0.00310 -0.00005 3.25807 R3 2.57369 0.00007 0.00258 -0.00268 -0.00010 2.57359 R4 2.54901 -0.00009 -0.00424 0.00444 0.00021 2.54922 R5 2.67477 -0.00010 -0.00428 0.00424 -0.00004 2.67473 R6 1.84869 -0.00028 -0.00054 0.00044 -0.00010 1.84858 R7 2.57538 -0.00035 -0.00084 0.00033 -0.00051 2.57488 R8 2.75529 -0.00029 -0.00237 0.00233 -0.00004 2.75525 R9 2.54616 0.00003 0.00268 -0.00263 0.00005 2.54621 R10 2.45604 -0.00016 -0.00321 0.00327 0.00005 2.45610 R11 2.61793 -0.00038 -0.00154 0.00110 -0.00044 2.61748 R12 2.50761 0.00008 0.00071 -0.00058 0.00013 2.50773 R13 2.50927 -0.00037 -0.00378 0.00346 -0.00031 2.50896 R14 2.56866 -0.00015 -0.00143 0.00124 -0.00018 2.56847 R15 2.20059 -0.00032 -0.00088 0.00081 -0.00007 2.20051 R16 2.97217 -0.00034 0.00145 -0.00270 -0.00125 2.97092 R17 2.94011 -0.00042 -0.00025 -0.00049 -0.00074 2.93937 R18 2.91596 -0.00048 -0.00068 0.00018 -0.00050 2.91546 R19 2.91034 -0.00019 -0.00043 0.00014 -0.00029 2.91005 R20 2.85820 -0.00007 -0.00087 0.00064 -0.00024 2.85797 R21 2.06520 0.00015 0.00145 -0.00122 0.00022 2.06542 R22 2.06313 0.00003 0.00022 -0.00012 0.00009 2.06323 R23 2.05762 0.00029 0.00072 -0.00046 0.00026 2.05788 R24 2.64271 -0.00026 -0.00122 0.00115 -0.00007 2.64264 R25 2.64743 -0.00033 -0.00049 0.00016 -0.00033 2.64710 R26 2.06121 -0.00006 -0.00062 0.00066 0.00004 2.06125 R27 2.06457 0.00012 0.00038 -0.00031 0.00007 2.06463 R28 2.06583 0.00006 0.00025 -0.00017 0.00008 2.06591 R29 2.62234 0.00006 -0.00039 0.00052 0.00013 2.62247 R30 2.63564 0.00010 -0.00058 0.00072 0.00015 2.63579 R31 2.04660 0.00003 0.00031 -0.00028 0.00003 2.04664 R32 2.59783 0.00013 -0.00019 0.00041 0.00022 2.59805 R33 2.78608 -0.00007 0.00011 -0.00027 -0.00016 2.78592 R34 2.62607 -0.00005 0.00068 -0.00084 -0.00016 2.62591 R35 2.04664 -0.00004 -0.00007 0.00001 -0.00006 2.04658 R36 2.62451 -0.00006 0.00047 -0.00060 -0.00013 2.62438 R37 2.04825 -0.00006 0.00004 -0.00014 -0.00010 2.04815 R38 2.04211 0.00005 0.00051 -0.00051 -0.00000 2.04211 R39 2.04076 -0.00005 -0.00007 -0.00002 -0.00009 2.04067 R40 2.65941 -0.00019 -0.00168 0.00157 -0.00011 2.65930 R41 2.65879 -0.00044 -0.00093 0.00036 -0.00057 2.65822 R42 2.04307 -0.00000 -0.00006 -0.00003 -0.00009 2.04298 R43 2.62213 0.00011 0.00004 0.00013 0.00017 2.62230 R44 2.04902 0.00009 0.00096 -0.00092 0.00004 2.04907 R45 2.62379 0.00022 0.00019 0.00009 0.00028 2.62407 R46 2.04670 0.00012 0.00051 -0.00033 0.00018 2.04688 R47 2.65855 -0.00029 -0.00105 0.00073 -0.00033 2.65822 R48 2.04915 0.00001 0.00036 -0.00038 -0.00002 2.04912 R49 2.65610 -0.00018 -0.00087 0.00070 -0.00017 2.65594 R50 2.04944 -0.00002 0.00035 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2.14353 0.00005 -0.00003 0.00005 0.00002 2.14356 A56 2.21059 -0.00011 -0.00064 -0.00008 -0.00073 2.20986 A57 1.92720 -0.00001 0.00067 -0.00059 0.00009 1.92729 A58 2.10454 0.00001 0.00109 -0.00127 -0.00018 2.10436 A59 2.25143 -0.00000 -0.00176 0.00185 0.00009 2.25152 A60 2.06898 -0.00002 0.00083 -0.00092 -0.00009 2.06889 A61 2.08427 0.00006 0.00139 -0.00135 0.00004 2.08431 A62 2.12994 -0.00004 -0.00222 0.00227 0.00005 2.12999 A63 2.12381 0.00032 0.00228 -0.00157 0.00071 2.12452 A64 2.08938 -0.00024 -0.00247 0.00200 -0.00047 2.08891 A65 2.06999 -0.00008 0.00019 -0.00043 -0.00024 2.06975 A66 2.00301 0.00025 0.00033 0.00131 0.00164 2.00466 A67 2.12310 -0.00008 0.00040 -0.00108 -0.00068 2.12242 A68 2.15707 -0.00017 -0.00074 -0.00023 -0.00096 2.15610 A69 2.11100 0.00006 0.00007 0.00007 0.00014 2.11114 A70 2.10056 -0.00006 -0.00119 0.00109 -0.00010 2.10046 A71 2.07160 0.00000 0.00112 -0.00116 -0.00004 2.07156 A72 2.11125 -0.00003 -0.00157 0.00160 0.00003 2.11128 A73 2.07542 -0.00011 -0.00294 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0.00000 0.00034 -0.00024 0.00010 3.13999 D116 -0.00038 0.00000 0.00020 -0.00021 -0.00002 -0.00040 D117 -0.00053 -0.00000 -0.00032 0.00030 -0.00002 -0.00056 D118 -3.14106 0.00000 -0.00018 0.00030 0.00012 -3.14094 D119 3.13774 -0.00000 -0.00045 0.00038 -0.00007 3.13767 D120 -0.00279 0.00000 -0.00031 0.00038 0.00007 -0.00271 D121 0.00153 -0.00000 0.00011 -0.00011 0.00000 0.00154 D122 -3.14112 -0.00000 -0.00003 -0.00011 -0.00015 -3.14127 D123 -3.14137 0.00000 0.00026 -0.00014 0.00012 -3.14126 D124 -0.00085 0.00000 0.00011 -0.00014 -0.00003 -0.00088 Item Value Threshold Converged? Maximum Force 0.000655 0.000002 NO RMS Force 0.000158 0.000001 NO Maximum Displacement 0.146396 0.000006 NO RMS Displacement 0.019620 0.000004 NO Predicted change in Energy=-3.857570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758078 -1.787289 2.569539 2 9 0 -3.576114 -1.107379 1.758948 3 9 0 -7.061743 -1.121528 -1.389119 4 8 0 -0.888848 0.257517 -1.294522 5 7 0 -2.103316 2.062376 0.695745 6 7 0 1.548183 -1.023996 0.239644 7 7 0 -1.776032 2.763063 -0.426088 8 7 0 -3.429950 3.815931 0.705662 9 7 0 8.659963 1.029633 -1.635619 10 6 0 -1.573941 -0.226147 -0.154304 11 6 0 -0.894871 -1.584168 0.253460 12 6 0 -1.429900 0.805666 1.000701 13 6 0 -3.062378 -0.471235 -0.477875 14 6 0 -0.814911 -2.555323 -0.938957 15 6 0 0.476396 -1.408065 0.866552 16 6 0 -3.989827 -0.895744 0.478799 17 6 0 -3.556819 -0.278757 -1.774284 18 6 0 2.661209 -0.995253 1.063587 19 6 0 -5.331987 -1.121460 0.207668 20 6 0 -4.896473 -0.491699 -2.099019 21 6 0 -3.090837 2.705251 1.349192 22 6 0 2.419632 -1.376470 2.362229 23 6 0 -5.761961 -0.909859 -1.096655 24 6 0 3.955943 -0.569552 0.501591 25 6 0 -2.602051 3.800275 -0.372161 26 6 0 5.142864 -0.620992 1.255848 27 6 0 4.019404 -0.097253 -0.821900 28 6 0 6.352172 -0.210933 0.712680 29 6 0 5.223924 0.314687 -1.376553 30 6 0 6.401601 0.261620 -0.611319 31 6 0 7.646879 0.685023 -1.176411 32 1 0 -1.536209 -2.025276 1.020729 33 1 0 -0.368990 1.014600 1.151935 34 1 0 -1.856155 0.424651 1.927530 35 1 0 -0.165578 -2.152054 -1.717106 36 1 0 -1.806690 -2.729434 -1.362917 37 1 0 -0.409630 -3.515798 -0.609723 38 1 0 -1.068370 1.216853 -1.360684 39 1 0 -2.861552 0.039526 -2.541265 40 1 0 -6.010643 -1.448509 0.985716 41 1 0 -5.266312 -0.339560 -3.106377 42 1 0 -3.516410 2.340062 2.272935 43 1 0 3.107371 -1.433911 3.192800 44 1 0 -2.599872 4.566548 -1.134783 45 1 0 5.128510 -0.989791 2.275423 46 1 0 3.109057 -0.056708 -1.407442 47 1 0 7.259566 -0.256597 1.304597 48 1 0 5.259216 0.678274 -2.397652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461452 0.000000 3 F 8.789984 4.696823 0.000000 4 O 4.671676 4.290457 6.325769 0.000000 5 N 5.149621 3.653339 6.250592 2.948492 0.000000 6 N 2.575906 5.345433 8.763174 3.151993 4.802829 7 N 6.008427 4.795310 6.629949 2.796254 1.362566 8 N 7.239454 5.036841 6.477387 4.808352 2.198866 9 N 9.383933 12.876781 15.870108 9.586048 11.061194 10 C 3.910856 2.906166 5.695827 1.415408 2.498031 11 C 2.852669 3.111734 6.398626 2.405845 3.866942 12 C 3.737903 2.973368 6.414279 2.421002 1.458014 13 C 5.061088 2.381593 4.153092 2.433561 2.952349 14 C 3.920934 4.123042 6.425055 2.836188 5.065114 15 C 1.767292 4.160483 7.873608 3.050950 4.327592 16 C 5.263900 1.361884 3.602328 3.753765 3.515176 17 C 6.305775 3.629148 3.625343 2.763300 3.700623 18 C 2.552865 6.276966 10.028336 4.442186 5.673192 19 C 6.565870 2.343023 2.354101 4.888725 4.560629 20 C 7.446337 4.123873 2.364115 4.155671 4.704862 21 C 6.040389 3.865170 6.157165 4.222485 1.347397 22 C 1.724097 6.032025 10.199710 5.194976 5.921139 23 C 7.531386 3.601585 1.348990 5.014893 5.043070 24 C 3.998204 7.655200 11.192358 5.232788 6.609036 25 C 7.152967 5.438336 6.719167 4.041899 2.099870 26 C 4.723598 8.747014 12.497953 6.607398 7.747342 27 C 4.999433 8.085359 11.142832 4.943700 6.667454 28 C 6.101370 10.023431 13.608081 7.528657 8.755770 29 C 6.319313 9.449566 12.369337 6.113590 7.812636 30 C 6.794500 10.346358 13.556537 7.322392 8.791174 31 C 8.221925 11.738169 14.820676 8.547242 10.023391 32 H 2.778345 2.355571 6.095544 3.315208 4.139580 33 H 3.336235 3.893187 7.470806 2.613154 2.076976 34 H 3.484117 2.309501 6.363095 3.368269 2.064104 35 H 4.400173 4.980568 6.980448 2.551025 5.228584 36 H 4.788516 3.938015 5.495601 3.125537 5.223745 37 H 3.802498 4.630087 7.112706 3.864777 5.974013 38 H 5.273275 4.628492 6.433456 0.978228 2.452533 39 H 6.523749 4.507530 4.507448 2.343811 3.891667 40 H 6.959802 2.577050 2.617551 5.860272 5.260950 41 H 8.402691 5.207466 2.604615 4.775093 5.498178 42 H 5.949306 3.486058 6.161383 4.895694 2.135761 43 H 2.456116 6.843356 11.158067 6.242336 6.753560 44 H 8.085114 6.443616 7.233754 4.639059 3.141382 45 H 4.452324 8.720726 12.729828 7.106960 8.006898 46 H 4.933396 7.471375 10.226405 4.011824 6.006891 47 H 6.797973 10.878521 14.598085 8.568336 9.664983 48 H 7.142285 9.926175 12.492497 6.260402 8.105043 6 7 8 9 10 6 N 0.000000 7 N 5.082856 0.000000 8 N 6.958726 2.263809 0.000000 9 N 7.636192 10.647899 12.625809 0.000000 10 C 3.246447 3.008336 4.530199 10.416530 0.000000 11 C 2.506490 4.487388 5.982657 10.084415 1.572142 12 C 3.577128 2.446822 3.626147 10.430997 1.555449 13 C 4.698686 3.481099 4.462697 11.874605 1.542793 14 C 3.052585 5.428814 7.080684 10.154334 2.572328 15 C 1.299711 4.913519 6.524995 8.897978 2.577394 16 C 5.544655 4.371107 4.750244 12.969003 2.585669 17 C 5.538260 3.773792 4.788810 12.287428 2.561036 18 C 1.385112 6.002765 7.770317 6.882655 4.473397 19 C 6.880934 5.304336 5.314468 14.275839 3.880143 20 C 6.876502 4.809296 5.345335 13.649402 3.858971 21 C 6.054658 2.209903 1.327682 12.239204 3.626922 22 C 2.321428 6.520279 7.995176 7.791910 4.858477 23 C 7.432155 5.461469 5.569535 14.561731 4.346838 24 C 2.464233 6.694958 8.592178 5.408592 5.579225 25 C 6.393148 1.327036 1.359178 11.666437 4.161316 26 C 3.757235 7.883645 9.668615 4.843050 6.874584 27 C 2.844761 6.474964 8.552153 4.844254 5.634520 28 C 4.895217 8.729786 10.578544 3.518439 7.973404 29 C 4.232639 7.476451 9.564720 3.519181 6.928013 30 C 5.092407 8.553667 10.536933 2.596004 8.003502 31 C 6.489997 9.678455 11.663658 1.164460 9.321935 32 H 3.335585 5.007893 6.148596 10.970441 2.149184 33 H 2.943416 2.743546 4.173259 9.449481 2.167399 34 H 4.066578 3.318751 3.933265 11.119838 2.199367 35 H 2.835201 5.330916 7.220995 9.381895 2.852184 36 H 4.090463 5.571904 7.053779 11.124557 2.789509 37 H 3.280782 6.428442 8.037837 10.196614 3.519208 38 H 3.798526 1.940367 4.074562 9.734018 1.947615 39 H 5.320743 3.615243 5.012669 11.599389 2.725089 40 H 7.607410 6.136975 5.869646 15.107590 4.741111 41 H 7.622444 5.384447 5.930596 14.070500 4.728763 42 H 6.411026 3.239224 2.154533 12.855275 4.031142 43 H 3.364555 7.386377 8.745471 7.759766 5.880177 44 H 7.095744 2.105592 2.153995 11.812895 4.998380 45 H 4.118776 8.309921 9.940139 5.643180 7.170048 46 H 2.466752 5.725230 7.888038 5.660810 4.850726 47 H 5.860283 9.682750 11.454691 3.501481 8.953221 48 H 4.860537 7.597904 9.745618 3.502746 7.248630 11 12 13 14 15 11 C 0.000000 12 C 2.560456 0.000000 13 C 2.543926 2.545908 0.000000 14 C 1.539933 3.928961 3.099537 0.000000 15 C 1.512371 2.924477 3.899751 2.498708 0.000000 16 C 3.178594 3.117757 1.398426 3.852834 4.512203 17 C 3.591909 3.660642 1.400784 3.660407 4.951381 18 C 3.694432 4.470396 5.950642 4.304348 2.232184 19 C 4.461412 4.423686 2.458432 4.875929 5.852656 20 C 4.768697 4.827893 2.447945 4.718415 6.205003 21 C 4.941863 2.547269 3.664566 6.171637 5.466028 22 C 3.933951 4.629727 6.240037 4.769674 2.452389 23 C 5.095692 5.109666 2.804110 5.215911 6.558925 24 C 4.961997 5.581007 7.087020 5.364654 3.597714 25 C 5.683142 3.496623 4.297543 6.626368 6.175602 26 C 6.195702 6.730652 8.387742 6.637310 4.748363 27 C 5.245704 5.816533 7.099989 5.424612 4.137875 28 C 7.390283 7.853476 9.493099 7.719531 5.998462 29 C 6.610767 7.082780 8.371863 6.700446 5.526157 30 C 7.575835 8.014175 9.493249 7.753745 6.330877 31 C 8.952947 9.335004 10.794122 9.064112 7.744065 32 H 1.092974 2.833009 2.643870 2.154435 2.110758 33 H 2.799536 1.091812 3.481138 4.161132 2.581749 34 H 2.786025 1.088981 2.836117 4.263940 3.150448 35 H 2.176578 4.211068 3.571035 1.090768 2.764225 36 H 2.180761 4.269144 2.731211 1.092557 3.453843 37 H 2.170653 4.723290 4.040274 1.093233 2.721574 38 H 3.237481 2.424029 2.757727 3.804130 3.773205 39 H 3.783479 3.896425 2.135132 3.672788 4.985042 40 H 5.169693 5.105364 3.433575 5.650225 6.488260 41 H 5.652173 5.735651 3.432738 5.424232 7.064317 42 H 5.133258 2.885563 3.959355 6.448189 5.654102 43 H 4.967921 5.514330 7.243369 5.806314 3.511997 44 H 6.531888 4.480330 5.101441 7.344759 7.011760 45 H 6.381437 6.918188 8.656801 6.935949 4.878733 46 H 4.595995 5.210083 6.254801 4.675477 3.732040 47 H 8.328395 8.759427 10.476917 8.689928 6.894139 48 H 7.072470 7.503953 8.617183 7.034128 6.154934 16 17 18 19 20 16 C 0.000000 17 C 2.375827 0.000000 18 C 6.677437 6.872463 0.000000 19 C 1.387751 2.790968 8.039882 0.000000 20 C 2.762320 1.394802 8.208179 2.430448 0.000000 21 C 3.812208 4.344829 6.845534 4.579251 5.036960 22 C 6.697728 7.350760 1.374829 8.049518 8.614577 23 C 2.371227 2.391678 8.696191 1.389573 1.388762 24 C 7.952496 7.855301 1.474245 9.308955 9.226836 25 C 4.970177 4.417695 7.263634 5.657935 5.164054 26 C 9.169806 9.218639 2.517071 10.539053 10.585846 27 C 8.153355 7.638006 2.491217 9.463484 9.015514 28 C 10.367286 10.216540 3.789657 11.730459 11.598125 29 C 9.476322 8.809756 3.773292 10.770307 10.178146 30 C 10.512356 10.040648 4.286674 11.843172 11.420473 31 C 11.859658 11.260958 5.718202 13.176874 12.632164 32 H 2.754954 3.865913 4.322164 3.985709 4.834880 33 H 4.148853 4.516390 3.637227 5.485045 5.773711 34 H 2.897381 4.134062 4.813430 4.174900 5.127995 35 H 4.585324 3.874664 4.130517 5.608802 5.028320 36 H 3.394175 3.039406 5.371910 4.180913 3.885365 37 H 4.568081 4.662556 4.310819 5.534490 5.612035 38 H 4.047428 2.932625 4.967923 5.109389 4.256602 39 H 3.356862 1.083033 6.675824 3.873961 2.149112 40 H 2.155507 3.873909 8.684038 1.083002 3.416498 41 H 3.846069 2.168072 8.981321 3.405668 1.083834 42 H 3.730079 4.820770 7.123892 4.420834 5.388639 43 H 7.617456 8.391527 2.219241 8.957198 9.641195 44 H 5.862786 4.980130 7.965265 6.451361 5.638261 45 H 9.294126 9.609403 2.748846 10.663721 10.949161 46 H 7.392972 6.679654 2.680936 8.659878 8.047112 47 H 11.297756 11.246073 4.663537 12.668797 12.625734 48 H 9.813068 8.889711 4.640098 11.054425 10.227221 21 22 23 24 25 21 C 0.000000 22 C 6.931952 0.000000 23 C 5.117235 8.894946 0.000000 24 C 7.816641 2.544276 9.854332 0.000000 25 C 2.097867 7.713162 5.717979 7.928816 0.000000 26 C 8.880677 3.034933 11.159432 1.407242 9.065414 27 C 7.945011 3.786072 9.818906 1.406671 7.696535 28 C 9.903520 4.420900 12.268432 2.432094 9.871413 29 C 9.070818 4.970166 11.057464 2.432504 8.625776 30 C 9.996065 5.232724 12.229479 2.812589 9.677036 31 C 11.214212 6.640470 13.503592 4.244132 10.742075 32 H 4.990255 4.227203 4.856383 5.705469 6.083848 33 H 3.210243 3.867614 6.151734 4.651616 3.881935 34 H 2.657075 4.659974 5.116828 6.066484 4.152081 35 H 6.446141 4.891402 5.766065 4.941039 6.570807 36 H 6.208088 5.793877 4.361871 6.430351 6.652164 37 H 7.051784 4.627520 5.972894 5.382714 7.641208 38 H 3.694473 5.722897 5.159691 5.648277 3.162819 39 H 4.721686 7.344399 3.376477 7.490541 4.349205 40 H 5.090295 8.542219 2.165239 10.016975 6.404066 41 H 5.818561 9.489708 2.147065 9.905570 5.631381 42 H 1.080637 7.004083 5.192170 8.212160 3.156709 43 H 7.677847 1.079877 9.866059 2.951237 8.526615 44 H 3.142548 8.529007 6.323867 8.487400 1.081097 45 H 9.059189 2.737714 11.400863 2.167486 9.471854 46 H 7.325717 4.053085 8.917366 2.150496 6.968851 47 H 10.765935 5.079140 13.257184 3.414188 10.794499 48 H 9.373946 5.911149 11.210759 3.414850 8.697645 26 27 28 29 30 26 C 0.000000 27 C 2.419401 0.000000 28 C 1.387662 2.794578 0.000000 29 C 2.794924 1.388597 2.431895 0.000000 30 C 2.418623 2.418263 1.406671 1.405461 0.000000 31 C 3.727151 3.727762 2.459201 2.459252 1.431544 32 H 6.829151 6.162580 8.100203 7.544652 8.420350 33 H 5.750347 4.938648 6.846087 6.177687 7.036828 34 H 7.108502 6.507991 8.322047 7.813871 8.640768 35 H 6.273927 4.747387 7.221695 5.936962 7.083532 36 H 7.720088 6.415952 8.787376 7.661356 8.768542 37 H 6.533793 5.598912 7.641522 6.855477 7.788565 38 H 6.985939 5.282292 7.835934 6.356659 7.567990 39 H 8.883976 7.093835 9.774641 8.173567 9.464672 40 H 11.187425 10.280818 12.427604 11.614847 12.630869 41 H 11.289781 9.565672 12.230737 10.652013 11.946837 42 H 9.207895 8.503352 10.311687 9.685781 10.535928 43 H 2.925039 4.328542 4.263262 5.330701 5.310188 44 H 9.621624 8.103317 10.313900 8.907781 9.991643 45 H 1.084321 3.408834 2.132166 3.879136 3.394123 46 H 3.398220 1.083160 3.877693 2.147452 3.402350 47 H 2.148392 3.878920 1.084349 3.414493 2.162264 48 H 3.879394 2.149784 3.414588 1.084475 2.160932 31 32 33 34 35 31 C 0.000000 32 H 9.823556 0.000000 33 H 8.353680 3.258905 0.000000 34 H 10.000496 2.631881 1.777990 0.000000 35 H 8.329216 3.064383 4.277904 4.772927 0.000000 36 H 10.053023 2.500153 4.733840 4.558260 1.775405 37 H 9.103591 2.479759 4.861027 4.904816 1.773600 38 H 8.733405 4.049864 2.615968 3.472829 3.505938 39 H 10.616338 4.325245 4.561070 4.596660 3.570790 40 H 13.991235 4.511590 6.158148 4.653548 6.478040 41 H 13.096757 5.812771 6.629534 6.128084 5.588622 42 H 11.800685 4.954331 3.594405 2.558232 6.879507 43 H 6.647332 5.160469 4.716506 5.449014 5.944334 44 H 10.957366 7.016392 4.777264 5.204439 7.169693 45 H 4.589373 6.860391 5.958382 7.134930 6.731903 46 H 4.603843 5.599087 4.449148 6.000590 3.899949 47 H 2.681802 8.976327 7.735251 9.162342 8.237488 48 H 2.681867 8.072937 6.662536 8.330669 6.156484 36 37 38 39 40 36 H 0.000000 37 H 1.771283 0.000000 38 H 4.014760 4.836927 0.000000 39 H 3.188789 4.731079 2.448545 0.000000 40 H 4.982978 6.179842 6.085705 4.956876 0.000000 41 H 4.551938 6.317367 4.805474 2.499185 4.304535 42 H 6.468566 7.228616 4.523017 5.375670 4.715019 43 H 6.825022 5.582359 6.722914 8.407055 9.381344 44 H 7.342515 8.390301 3.690120 4.747694 7.232620 45 H 8.022523 6.736155 7.516108 9.386218 11.222945 46 H 5.595535 4.998282 4.367498 6.078075 9.530648 47 H 9.768702 8.550063 8.867316 10.831222 13.327444 48 H 7.912659 7.274802 6.434572 8.147116 11.957429 41 42 43 44 45 41 H 0.000000 42 H 6.259355 0.000000 43 H 10.535455 7.678769 0.000000 44 H 5.921738 4.172509 9.343774 0.000000 45 H 11.723434 9.264047 2.263587 10.110900 0.000000 46 H 8.550625 7.948993 4.801970 7.351238 4.302596 47 H 13.280105 11.126633 4.710849 11.243745 2.453869 48 H 10.598350 10.079065 6.351765 8.858825 4.963583 46 47 48 46 H 0.000000 47 H 4.962039 0.000000 48 H 2.478689 4.310688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2698708 0.0622253 0.0589505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.3739631364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000188 0.000689 0.000969 Rot= 1.000000 -0.000093 -0.000094 -0.000007 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 471. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1635 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1650 1448. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44130428 A.U. after 10 cycles NFock= 10 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 -0.000126897 0.000010657 -0.000108929 2 9 0.000144255 -0.000149838 0.000023510 3 9 0.000150385 0.000035349 0.000060333 4 8 -0.000036182 -0.000312358 0.000080373 5 7 -0.000215396 -0.000471568 0.000096193 6 7 -0.000026828 -0.000141136 0.000179714 7 7 -0.000275362 0.000472244 0.000426916 8 7 0.000413326 -0.000321621 -0.000256361 9 7 -0.000215090 -0.000064932 0.000100818 10 6 0.000118830 0.000070912 -0.000044435 11 6 0.000015629 0.000029395 -0.000206182 12 6 0.000034151 0.000143626 0.000016262 13 6 0.000078309 0.000066145 -0.000167770 14 6 -0.000011719 0.000004226 -0.000030383 15 6 0.000171781 -0.000154847 0.000084507 16 6 -0.000003264 -0.000023971 -0.000005623 17 6 0.000066872 -0.000058778 0.000046535 18 6 -0.000068598 0.000171043 -0.000039425 19 6 0.000030078 0.000031139 -0.000030571 20 6 -0.000027799 -0.000052927 0.000082123 21 6 0.000230016 0.000152129 0.000166407 22 6 0.000101186 -0.000064160 0.000009982 23 6 -0.000193547 -0.000033839 -0.000134839 24 6 0.000112153 -0.000004621 -0.000031641 25 6 -0.000275075 0.000434418 -0.000383152 26 6 -0.000046756 0.000077310 -0.000184534 27 6 -0.000061202 -0.000035988 0.000036716 28 6 -0.000211633 -0.000006345 -0.000105350 29 6 0.000067311 -0.000075853 0.000267681 30 6 0.000012121 0.000013994 -0.000025467 31 6 0.000354848 0.000109820 -0.000151469 32 1 -0.000087313 -0.000103233 0.000167346 33 1 -0.000052270 0.000026431 -0.000044705 34 1 -0.000046907 -0.000019054 -0.000005918 35 1 -0.000050321 0.000053936 0.000139229 36 1 -0.000108178 0.000028739 -0.000027464 37 1 -0.000016511 -0.000038158 0.000016264 38 1 0.000009255 0.000164679 -0.000126526 39 1 0.000107658 0.000054151 0.000050602 40 1 -0.000001974 0.000003836 -0.000017769 41 1 -0.000017024 -0.000001944 0.000026001 42 1 -0.000050194 -0.000045981 0.000046868 43 1 0.000026603 -0.000011583 -0.000034156 44 1 -0.000013146 0.000056987 -0.000026907 45 1 -0.000026040 -0.000030673 0.000079286 46 1 -0.000076053 -0.000026059 0.000037046 47 1 0.000053851 0.000023590 -0.000038956 48 1 0.000042660 0.000014713 -0.000012181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472244 RMS 0.000139543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536487 RMS 0.000122863 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.66D-05 DEPred=-3.86D-05 R= 4.31D-01 Trust test= 4.31D-01 RLast= 7.26D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00304 0.00615 0.00718 0.00825 Eigenvalues --- 0.00952 0.01097 0.01154 0.01439 0.01572 Eigenvalues --- 0.01604 0.01651 0.01655 0.01710 0.01736 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02105 0.02114 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02259 0.02354 0.02427 Eigenvalues --- 0.02477 0.02500 0.02873 0.03737 0.04740 Eigenvalues --- 0.04840 0.05082 0.05479 0.05504 0.05604 Eigenvalues --- 0.05806 0.06631 0.07241 0.09337 0.12828 Eigenvalues --- 0.14771 0.15926 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16120 0.16942 Eigenvalues --- 0.17180 0.18537 0.19141 0.21869 0.22242 Eigenvalues --- 0.22367 0.22803 0.22995 0.23475 0.23640 Eigenvalues --- 0.23966 0.24148 0.24696 0.24746 0.24863 Eigenvalues --- 0.24990 0.25000 0.25000 0.25000 0.25046 Eigenvalues --- 0.25500 0.26722 0.27036 0.27933 0.28532 Eigenvalues --- 0.29212 0.31052 0.31859 0.32580 0.34405 Eigenvalues --- 0.34426 0.34526 0.34629 0.34861 0.35072 Eigenvalues --- 0.35218 0.35370 0.35415 0.35438 0.35526 Eigenvalues --- 0.35551 0.35605 0.35640 0.35868 0.35945 Eigenvalues --- 0.36015 0.38708 0.40521 0.41098 0.41786 Eigenvalues --- 0.42225 0.42423 0.43121 0.44381 0.44744 Eigenvalues --- 0.45779 0.46092 0.46511 0.46682 0.46955 Eigenvalues --- 0.47113 0.47526 0.47582 0.48160 0.50663 Eigenvalues --- 0.51332 0.52251 0.53556 0.54298 0.57752 Eigenvalues --- 0.60319 0.64401 1.25269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.41529943D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48111 0.29896 0.17096 0.06358 -0.01461 Iteration 1 RMS(Cart)= 0.01485634 RMS(Int)= 0.00002292 Iteration 2 RMS(Cart)= 0.00007200 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33970 -0.00009 0.00038 -0.00075 -0.00037 3.33933 R2 3.25807 0.00015 0.00007 0.00032 0.00039 3.25846 R3 2.57359 0.00009 0.00008 0.00006 0.00014 2.57373 R4 2.54922 -0.00016 -0.00018 -0.00002 -0.00021 2.54901 R5 2.67473 -0.00003 0.00014 -0.00037 -0.00023 2.67450 R6 1.84858 0.00017 0.00002 0.00008 0.00010 1.84869 R7 2.57488 0.00031 0.00056 -0.00057 -0.00001 2.57487 R8 2.75525 0.00032 -0.00007 0.00046 0.00040 2.75564 R9 2.54621 -0.00009 -0.00016 0.00021 0.00005 2.54626 R10 2.45610 -0.00016 -0.00003 -0.00021 -0.00025 2.45585 R11 2.61748 -0.00012 0.00045 -0.00097 -0.00052 2.61697 R12 2.50773 0.00003 -0.00016 0.00032 0.00016 2.50789 R13 2.50896 0.00012 0.00040 -0.00067 -0.00026 2.50869 R14 2.56847 -0.00028 0.00023 -0.00074 -0.00050 2.56797 R15 2.20051 -0.00025 0.00007 -0.00027 -0.00020 2.20031 R16 2.97092 0.00016 0.00133 -0.00171 -0.00038 2.97053 R17 2.93937 0.00027 0.00062 -0.00054 0.00008 2.93946 R18 2.91546 -0.00029 0.00027 -0.00121 -0.00094 2.91452 R19 2.91005 -0.00012 0.00023 -0.00068 -0.00045 2.90960 R20 2.85797 0.00008 0.00030 -0.00034 -0.00004 2.85793 R21 2.06542 0.00021 -0.00024 0.00074 0.00050 2.06592 R22 2.06323 -0.00005 -0.00011 0.00010 -0.00002 2.06321 R23 2.05788 0.00002 -0.00017 0.00045 0.00029 2.05816 R24 2.64264 -0.00009 -0.00002 -0.00018 -0.00021 2.64244 R25 2.64710 -0.00019 0.00028 -0.00076 -0.00048 2.64662 R26 2.06125 -0.00011 -0.00008 -0.00010 -0.00018 2.06107 R27 2.06463 0.00010 -0.00002 0.00026 0.00024 2.06488 R28 2.06591 0.00003 -0.00007 0.00020 0.00012 2.06603 R29 2.62247 0.00000 -0.00014 0.00021 0.00008 2.62255 R30 2.63579 0.00006 -0.00013 0.00027 0.00015 2.63594 R31 2.04664 0.00005 -0.00003 0.00013 0.00011 2.04674 R32 2.59805 -0.00000 -0.00022 0.00036 0.00014 2.59819 R33 2.78592 0.00001 0.00017 -0.00026 -0.00009 2.78583 R34 2.62591 0.00003 0.00017 -0.00021 -0.00004 2.62587 R35 2.04658 -0.00001 0.00006 -0.00012 -0.00006 2.04652 R36 2.62438 -0.00003 0.00014 -0.00024 -0.00010 2.62428 R37 2.04815 -0.00002 0.00009 -0.00019 -0.00009 2.04805 R38 2.04211 0.00007 0.00002 0.00011 0.00014 2.04225 R39 2.04067 -0.00001 0.00009 -0.00017 -0.00008 2.04060 R40 2.65930 -0.00014 0.00010 -0.00042 -0.00032 2.65898 R41 2.65822 -0.00015 0.00056 -0.00117 -0.00061 2.65761 R42 2.04298 0.00006 0.00013 -0.00009 0.00004 2.04301 R43 2.62230 -0.00000 -0.00018 0.00029 0.00011 2.62242 R44 2.04907 0.00009 -0.00003 0.00024 0.00021 2.04928 R45 2.62407 0.00008 -0.00027 0.00057 0.00029 2.62436 R46 2.04688 0.00004 -0.00018 0.00039 0.00021 2.04709 R47 2.65822 -0.00011 0.00032 -0.00074 -0.00042 2.65781 R48 2.04912 0.00002 0.00003 0.00001 0.00004 2.04916 R49 2.65594 -0.00011 0.00016 -0.00044 -0.00028 2.65565 R50 2.04936 0.00002 0.00008 -0.00010 -0.00001 2.04935 R51 2.70523 0.00015 -0.00027 0.00074 0.00047 2.70570 A1 1.55740 -0.00001 0.00031 -0.00052 -0.00021 1.55719 A2 1.87630 0.00022 0.00083 -0.00064 0.00019 1.87649 A3 2.09961 0.00052 0.00029 0.00048 0.00076 2.10037 A4 1.90707 -0.00039 -0.00022 -0.00049 -0.00071 1.90637 A5 2.27618 -0.00013 -0.00005 0.00006 0.00001 2.27619 A6 1.96260 0.00014 0.00032 -0.00016 0.00016 1.96276 A7 1.79155 0.00047 0.00138 -0.00097 0.00041 1.79195 A8 1.79174 0.00040 0.00178 -0.00182 -0.00004 1.79170 A9 1.87030 0.00003 0.00092 -0.00114 -0.00022 1.87008 A10 1.90359 0.00000 0.00057 0.00004 0.00061 1.90420 A11 1.93083 0.00002 -0.00060 0.00051 -0.00009 1.93074 A12 1.91815 0.00025 0.00016 0.00116 0.00132 1.91948 A13 1.91123 -0.00035 -0.00077 -0.00079 -0.00156 1.90967 A14 1.92886 0.00005 -0.00025 0.00019 -0.00005 1.92880 A15 1.94588 -0.00027 0.00019 -0.00151 -0.00131 1.94456 A16 1.97817 0.00028 0.00103 -0.00042 0.00061 1.97878 A17 1.85172 0.00002 -0.00048 0.00094 0.00047 1.85218 A18 1.91799 0.00002 0.00031 -0.00032 -0.00001 1.91798 A19 1.89603 0.00004 -0.00074 0.00072 -0.00002 1.89601 A20 1.86968 -0.00008 -0.00046 0.00080 0.00034 1.87001 A21 1.95377 0.00054 0.00052 0.00055 0.00107 1.95484 A22 1.88897 -0.00009 -0.00034 0.00066 0.00032 1.88929 A23 1.87423 -0.00026 -0.00010 -0.00054 -0.00063 1.87360 A24 1.89629 -0.00014 0.00028 -0.00070 -0.00042 1.89587 A25 1.94297 -0.00015 -0.00023 -0.00032 -0.00056 1.94242 A26 1.90648 0.00010 -0.00015 0.00040 0.00024 1.90672 A27 2.14669 -0.00009 0.00016 -0.00072 -0.00056 2.14613 A28 2.10926 -0.00002 -0.00009 0.00026 0.00018 2.10943 A29 2.02723 0.00012 -0.00007 0.00045 0.00038 2.02761 A30 1.92853 -0.00016 0.00015 -0.00111 -0.00095 1.92758 A31 1.93247 -0.00004 -0.00002 -0.00019 -0.00021 1.93226 A32 1.91784 0.00004 -0.00008 0.00042 0.00034 1.91818 A33 1.89914 0.00008 0.00002 0.00014 0.00016 1.89930 A34 1.89544 0.00007 0.00008 0.00028 0.00036 1.89580 A35 1.88954 0.00002 -0.00016 0.00050 0.00034 1.88988 A36 1.97879 -0.00003 -0.00049 0.00070 0.00020 1.97899 A37 2.10617 0.00013 0.00017 0.00015 0.00032 2.10649 A38 2.19761 -0.00010 0.00028 -0.00075 -0.00047 2.19714 A39 2.08146 -0.00009 0.00004 -0.00041 -0.00038 2.08108 A40 2.04000 0.00014 -0.00012 0.00071 0.00058 2.04058 A41 2.16173 -0.00006 0.00008 -0.00029 -0.00021 2.16152 A42 2.13354 -0.00005 0.00004 -0.00030 -0.00026 2.13329 A43 2.05918 -0.00009 -0.00010 -0.00028 -0.00038 2.05880 A44 2.09044 0.00014 0.00006 0.00058 0.00064 2.09108 A45 1.99867 -0.00005 -0.00002 -0.00012 -0.00014 1.99854 A46 2.07710 -0.00008 0.00061 -0.00131 -0.00070 2.07640 A47 2.20740 0.00013 -0.00059 0.00143 0.00084 2.20825 A48 2.04641 0.00001 -0.00001 0.00006 0.00005 2.04646 A49 2.11159 0.00001 0.00001 0.00004 0.00005 2.11164 A50 2.12519 -0.00002 -0.00001 -0.00010 -0.00010 2.12509 A51 2.06746 0.00002 -0.00003 0.00018 0.00015 2.06761 A52 2.12081 0.00002 0.00008 -0.00003 0.00005 2.12086 A53 2.09491 -0.00003 -0.00005 -0.00015 -0.00019 2.09472 A54 1.92973 0.00000 -0.00096 0.00148 0.00052 1.93024 A55 2.14356 -0.00000 0.00009 -0.00009 0.00000 2.14356 A56 2.20986 0.00000 0.00088 -0.00137 -0.00050 2.20936 A57 1.92729 -0.00006 -0.00012 0.00011 -0.00001 1.92728 A58 2.10436 0.00007 0.00021 -0.00011 0.00011 2.10447 A59 2.25152 -0.00001 -0.00009 -0.00000 -0.00010 2.25142 A60 2.06889 -0.00001 0.00007 -0.00013 -0.00006 2.06882 A61 2.08431 0.00005 -0.00005 0.00023 0.00018 2.08449 A62 2.12999 -0.00003 -0.00002 -0.00010 -0.00012 2.12987 A63 2.12452 0.00011 -0.00071 0.00153 0.00082 2.12534 A64 2.08891 -0.00008 0.00049 -0.00109 -0.00061 2.08830 A65 2.06975 -0.00002 0.00023 -0.00044 -0.00021 2.06954 A66 2.00466 -0.00049 -0.00198 0.00180 -0.00018 2.00448 A67 2.12242 0.00027 0.00085 -0.00057 0.00028 2.12270 A68 2.15610 0.00022 0.00113 -0.00124 -0.00011 2.15599 A69 2.11114 0.00002 -0.00014 0.00027 0.00013 2.11127 A70 2.10046 -0.00004 0.00009 -0.00032 -0.00023 2.10024 A71 2.07156 0.00002 0.00005 0.00005 0.00009 2.07166 A72 2.11128 -0.00004 -0.00003 -0.00013 -0.00016 2.11113 A73 2.07519 -0.00006 0.00024 -0.00076 -0.00052 2.07467 A74 2.09672 0.00010 -0.00021 0.00089 0.00067 2.09739 A75 2.09245 0.00009 -0.00020 0.00061 0.00041 2.09286 A76 2.09803 0.00002 -0.00017 0.00050 0.00033 2.09836 A77 2.09270 -0.00011 0.00037 -0.00111 -0.00074 2.09196 A78 2.09228 0.00012 -0.00034 0.00099 0.00065 2.09294 A79 2.09877 -0.00001 0.00001 0.00001 0.00002 2.09878 A80 2.09214 -0.00010 0.00033 -0.00100 -0.00067 2.09146 A81 2.08945 -0.00016 0.00048 -0.00130 -0.00083 2.08862 A82 2.09609 0.00006 -0.00023 0.00055 0.00032 2.09642 A83 2.09764 0.00010 -0.00025 0.00075 0.00050 2.09814 A84 3.14124 -0.00001 -0.00003 0.00003 0.00000 3.14124 A85 3.14126 -0.00001 -0.00003 -0.00058 -0.00061 3.14065 D1 0.00659 0.00000 0.00002 -0.00030 -0.00028 0.00631 D2 3.11275 0.00000 -0.00133 0.00242 0.00109 3.11384 D3 -0.00449 0.00002 0.00053 0.00022 0.00075 -0.00374 D4 3.13225 0.00001 0.00029 -0.00000 0.00029 3.13253 D5 -2.78903 -0.00025 -0.00088 -0.00186 -0.00274 -2.79177 D6 -0.71337 0.00006 0.00015 -0.00110 -0.00095 -0.71432 D7 1.41170 0.00014 -0.00017 -0.00050 -0.00067 1.41102 D8 3.11759 -0.00005 -0.00051 -0.00039 -0.00090 3.11669 D9 0.00088 -0.00012 -0.00115 -0.00255 -0.00369 -0.00281 D10 -0.99433 -0.00007 -0.00360 0.00408 0.00047 -0.99386 D11 1.09506 0.00003 -0.00316 0.00397 0.00081 1.09587 D12 -3.13195 -0.00004 -0.00357 0.00450 0.00092 -3.13102 D13 2.11641 0.00002 -0.00280 0.00674 0.00393 2.12034 D14 -2.07738 0.00012 -0.00236 0.00663 0.00427 -2.07311 D15 -0.02121 0.00005 -0.00277 0.00716 0.00438 -0.01682 D16 -0.00575 0.00011 0.00101 0.00248 0.00349 -0.00227 D17 -3.13823 0.00003 0.00090 -0.00003 0.00087 -3.13736 D18 -3.11913 0.00002 0.00027 0.00003 0.00030 -3.11882 D19 0.03158 -0.00006 0.00017 -0.00248 -0.00231 0.02927 D20 -0.00674 -0.00003 -0.00056 0.00029 -0.00027 -0.00701 D21 -3.11070 -0.00003 0.00087 -0.00262 -0.00175 -3.11245 D22 0.00322 0.00005 0.00100 -0.00012 0.00088 0.00411 D23 -3.13367 0.00002 0.00037 -0.00027 0.00011 -3.13356 D24 0.00429 0.00010 0.00096 0.00188 0.00284 0.00713 D25 -3.14091 0.00003 0.00045 0.00020 0.00065 -3.14026 D26 0.00777 -0.00004 -0.00038 -0.00123 -0.00162 0.00615 D27 3.13981 0.00004 -0.00028 0.00140 0.00112 3.14094 D28 -0.00762 -0.00004 -0.00038 -0.00047 -0.00085 -0.00847 D29 3.13766 0.00003 0.00014 0.00125 0.00139 3.13904 D30 -0.91590 0.00001 -0.00791 -0.00176 -0.00967 -0.92557 D31 1.25917 0.00004 -0.00654 -0.00372 -0.01026 1.24891 D32 -2.97715 0.00011 -0.00684 -0.00238 -0.00922 -2.98636 D33 -2.98213 -0.00014 -0.00922 -0.00178 -0.01100 -2.99314 D34 -0.80706 -0.00012 -0.00785 -0.00374 -0.01159 -0.81865 D35 1.23981 -0.00005 -0.00815 -0.00240 -0.01055 1.22926 D36 1.17912 -0.00014 -0.00852 -0.00225 -0.01078 1.16834 D37 -2.92899 -0.00012 -0.00715 -0.00421 -0.01137 -2.94036 D38 -0.88212 -0.00005 -0.00745 -0.00287 -0.01032 -0.89245 D39 1.14570 0.00010 0.00385 0.00147 0.00532 1.15102 D40 -0.93939 -0.00003 0.00377 0.00077 0.00454 -0.93485 D41 -3.03953 0.00003 0.00392 0.00094 0.00486 -3.03467 D42 -3.09192 0.00028 0.00540 0.00078 0.00618 -3.08574 D43 1.10618 0.00015 0.00531 0.00009 0.00540 1.11158 D44 -0.99396 0.00021 0.00547 0.00025 0.00572 -0.98824 D45 -0.98056 0.00004 0.00438 0.00068 0.00506 -0.97549 D46 -3.06565 -0.00009 0.00430 -0.00002 0.00428 -3.06136 D47 1.11740 -0.00003 0.00445 0.00015 0.00460 1.12200 D48 -3.09241 -0.00022 -0.00674 -0.00190 -0.00864 -3.10105 D49 0.05322 -0.00016 -0.00730 0.00092 -0.00638 0.04683 D50 1.13319 -0.00006 -0.00703 -0.00033 -0.00737 1.12582 D51 -2.00437 0.00001 -0.00760 0.00249 -0.00511 -2.00948 D52 -0.98228 -0.00017 -0.00658 -0.00139 -0.00796 -0.99025 D53 2.16334 -0.00011 -0.00714 0.00143 -0.00571 2.15763 D54 1.12534 0.00009 0.00274 -0.00082 0.00192 1.12726 D55 -0.98007 0.00013 0.00263 -0.00014 0.00249 -0.97758 D56 -3.06654 0.00010 0.00289 -0.00091 0.00198 -3.06456 D57 -1.08308 -0.00008 0.00101 0.00109 0.00211 -1.08098 D58 3.09469 -0.00005 0.00090 0.00177 0.00267 3.09737 D59 1.00822 -0.00007 0.00116 0.00101 0.00217 1.01039 D60 -3.12342 -0.00002 0.00182 -0.00010 0.00172 -3.12170 D61 1.05436 0.00001 0.00170 0.00058 0.00229 1.05665 D62 -1.03211 -0.00001 0.00196 -0.00018 0.00178 -1.03033 D63 1.96322 0.00010 0.00137 -0.00076 0.00062 1.96384 D64 -1.21853 0.00010 -0.00017 0.00236 0.00219 -1.21634 D65 -2.12987 -0.00004 0.00265 -0.00332 -0.00067 -2.13055 D66 0.97156 -0.00004 0.00110 -0.00020 0.00090 0.97246 D67 -0.07312 -0.00003 0.00167 -0.00219 -0.00051 -0.07363 D68 3.02831 -0.00003 0.00013 0.00093 0.00106 3.02938 D69 -0.00038 -0.00007 -0.00031 0.00035 0.00004 -0.00034 D70 3.14149 0.00002 -0.00019 0.00106 0.00087 -3.14083 D71 3.13736 -0.00013 0.00023 -0.00235 -0.00212 3.13523 D72 -0.00396 -0.00004 0.00035 -0.00164 -0.00129 -0.00526 D73 3.14153 -0.00002 0.00011 -0.00104 -0.00092 3.14061 D74 0.00769 -0.00005 -0.00043 -0.00059 -0.00102 0.00667 D75 0.00371 0.00004 -0.00041 0.00160 0.00119 0.00490 D76 -3.13014 0.00001 -0.00095 0.00205 0.00109 -3.12904 D77 -3.13989 0.00010 0.00008 0.00125 0.00133 -3.13856 D78 0.00221 0.00008 0.00012 0.00082 0.00094 0.00315 D79 0.00144 0.00001 -0.00004 0.00056 0.00052 0.00195 D80 -3.13965 -0.00001 0.00000 0.00012 0.00012 -3.13952 D81 -0.00103 -0.00001 0.00017 -0.00052 -0.00034 -0.00137 D82 -3.14107 -0.00002 -0.00005 -0.00039 -0.00045 -3.14151 D83 3.13268 0.00002 0.00072 -0.00097 -0.00025 3.13243 D84 -0.00736 0.00001 0.00050 -0.00085 -0.00035 -0.00771 D85 0.00184 -0.00005 -0.00096 -0.00011 -0.00108 0.00076 D86 -3.13437 -0.00003 -0.00070 0.00014 -0.00057 -3.13494 D87 3.13832 -0.00001 -0.00028 0.00004 -0.00024 3.13808 D88 0.00211 0.00000 -0.00002 0.00029 0.00027 0.00238 D89 -3.05107 -0.00001 0.00109 -0.00237 -0.00128 -3.05235 D90 0.09092 -0.00000 0.00128 -0.00249 -0.00120 0.08972 D91 0.09584 -0.00004 0.00037 -0.00253 -0.00216 0.09368 D92 -3.04536 -0.00004 0.00057 -0.00265 -0.00208 -3.04744 D93 3.14155 0.00001 0.00022 -0.00018 0.00004 3.14159 D94 0.00155 0.00002 -0.00023 0.00065 0.00042 0.00197 D95 -0.00055 0.00003 0.00017 0.00026 0.00043 -0.00012 D96 -3.14055 0.00004 -0.00027 0.00109 0.00082 -3.13973 D97 3.14146 -0.00001 -0.00028 0.00017 -0.00011 3.14134 D98 -0.00174 -0.00002 0.00016 -0.00067 -0.00050 -0.00225 D99 -0.00166 0.00000 -0.00007 0.00005 -0.00001 -0.00168 D100 3.13832 -0.00001 0.00038 -0.00079 -0.00041 3.13792 D101 -3.13682 0.00000 0.00014 -0.00009 0.00005 -3.13677 D102 0.01144 0.00000 0.00004 0.00003 0.00007 0.01152 D103 0.00437 -0.00000 -0.00005 0.00003 -0.00003 0.00435 D104 -3.13054 -0.00000 -0.00015 0.00015 -0.00001 -3.13055 D105 3.13782 -0.00000 -0.00011 0.00001 -0.00010 3.13772 D106 -0.00172 -0.00000 -0.00005 -0.00008 -0.00013 -0.00186 D107 -0.00338 0.00000 0.00008 -0.00011 -0.00003 -0.00341 D108 3.14026 0.00000 0.00014 -0.00020 -0.00006 3.14020 D109 -0.00244 0.00000 -0.00000 0.00006 0.00006 -0.00238 D110 -3.14065 -0.00000 -0.00007 0.00009 0.00002 -3.14063 D111 3.13259 0.00000 0.00010 -0.00006 0.00003 3.13262 D112 -0.00563 0.00000 0.00003 -0.00003 0.00000 -0.00563 D113 0.00047 0.00000 -0.00005 0.00010 0.00005 0.00052 D114 -3.13992 0.00000 0.00007 -0.00011 -0.00003 -3.13996 D115 3.13999 -0.00000 -0.00011 0.00019 0.00008 3.14007 D116 -0.00040 -0.00000 0.00002 -0.00002 -0.00000 -0.00040 D117 -0.00056 -0.00000 0.00003 -0.00006 -0.00003 -0.00059 D118 -3.14094 -0.00000 -0.00014 0.00014 -0.00000 -3.14094 D119 3.13767 0.00000 0.00010 -0.00010 0.00000 3.13767 D120 -0.00271 -0.00000 -0.00007 0.00010 0.00003 -0.00268 D121 0.00154 -0.00000 -0.00001 -0.00002 -0.00002 0.00151 D122 -3.14127 0.00000 0.00016 -0.00021 -0.00005 -3.14132 D123 -3.14126 -0.00000 -0.00013 0.00020 0.00006 -3.14119 D124 -0.00088 0.00000 0.00004 -0.00000 0.00003 -0.00084 Item Value Threshold Converged? Maximum Force 0.000536 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.059376 0.000006 NO RMS Displacement 0.014856 0.000004 NO Predicted change in Energy=-1.203799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762935 -1.778661 2.580246 2 9 0 -3.579683 -1.121755 1.749165 3 9 0 -7.046149 -1.127768 -1.420540 4 8 0 -0.877423 0.263347 -1.280150 5 7 0 -2.115439 2.065959 0.704761 6 7 0 1.549407 -1.024182 0.246374 7 7 0 -1.788223 2.769988 -0.414993 8 7 0 -3.449884 3.813964 0.713073 9 7 0 8.656268 1.015202 -1.659350 10 6 0 -1.570529 -0.220266 -0.144915 11 6 0 -0.894531 -1.578309 0.267076 12 6 0 -1.437009 0.812016 1.010993 13 6 0 -3.055586 -0.467613 -0.479738 14 6 0 -0.819804 -2.552772 -0.922669 15 6 0 0.478487 -1.404423 0.876819 16 6 0 -3.987103 -0.902228 0.468248 17 6 0 -3.541933 -0.269698 -1.778114 18 6 0 2.664135 -0.994227 1.067509 19 6 0 -5.326668 -1.131294 0.187073 20 6 0 -4.878733 -0.485776 -2.112719 21 6 0 -3.105966 2.705278 1.357202 22 6 0 2.424993 -1.371664 2.367784 23 6 0 -5.749152 -0.913066 -1.118584 24 6 0 3.957687 -0.572144 0.500213 25 6 0 -2.620401 3.802484 -0.363247 26 6 0 5.146956 -0.620547 1.250642 27 6 0 4.017207 -0.106206 -0.825372 28 6 0 6.354764 -0.213664 0.701622 29 6 0 5.220416 0.302524 -1.385606 30 6 0 6.400708 0.252668 -0.624473 31 6 0 7.644642 0.672805 -1.195564 32 1 0 -1.535987 -2.015465 1.036878 33 1 0 -0.377752 1.025659 1.167086 34 1 0 -1.865879 0.428100 1.935596 35 1 0 -0.169152 -2.153623 -1.701704 36 1 0 -1.812799 -2.723003 -1.345687 37 1 0 -0.418618 -3.514387 -0.591542 38 1 0 -1.058185 1.222314 -1.349037 39 1 0 -2.842387 0.055504 -2.538352 40 1 0 -6.008979 -1.466174 0.958519 41 1 0 -5.242734 -0.329037 -3.121443 42 1 0 -3.532058 2.337872 2.279912 43 1 0 3.114628 -1.427924 3.196810 44 1 0 -2.620282 4.569360 -1.125292 45 1 0 5.135609 -0.984582 2.272085 46 1 0 3.104670 -0.068185 -1.407872 47 1 0 7.264244 -0.256881 1.290549 48 1 0 5.252870 0.661289 -2.408497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.469961 0.000000 3 F 8.798395 4.697175 0.000000 4 O 4.665107 4.289225 6.325195 0.000000 5 N 5.155928 3.660097 6.247296 2.953297 0.000000 6 N 2.575797 5.345601 8.756307 3.142851 4.815619 7 N 6.014156 4.799850 6.621889 2.803802 1.362562 8 N 7.246492 5.044963 6.473496 4.816365 2.199167 9 N 9.385337 12.880336 15.849772 9.570808 11.078032 10 C 3.911541 2.904637 5.695015 1.415286 2.499140 11 C 2.852734 3.100817 6.394798 2.405389 3.868188 12 C 3.743517 2.979164 6.413858 2.421468 1.458224 13 C 5.065911 2.381299 4.152771 2.432973 2.950577 14 C 3.921061 4.099199 6.406707 2.839302 5.065558 15 C 1.767096 4.160484 7.872392 3.045072 4.336083 16 C 5.271767 1.361958 3.602243 3.753074 3.516987 17 C 6.309053 3.628928 3.625421 2.762556 3.695246 18 C 2.553090 6.282211 10.024861 4.431211 5.686884 19 C 6.574924 2.343540 2.353943 4.888101 4.560967 20 C 7.451436 4.123851 2.364098 4.155098 4.699504 21 C 6.047309 3.876109 6.158988 4.229072 1.347424 22 C 1.724304 6.041628 10.203599 5.185232 5.932826 23 C 7.539090 3.601962 1.348880 5.014358 5.040144 24 C 3.998582 7.659888 11.184026 5.219773 6.624522 25 C 7.159629 5.443402 6.709136 4.050206 2.100272 26 C 4.725327 8.755225 12.492571 6.593886 7.762583 27 C 4.998562 8.085315 11.126351 4.929585 6.683484 28 C 6.103031 10.030713 13.598663 7.513953 8.771604 29 C 6.318896 9.449713 12.349720 6.098877 7.829055 30 C 6.795661 10.350429 13.540949 7.307614 8.807931 31 C 8.223400 11.742118 14.802433 8.532316 10.040483 32 H 2.779047 2.341529 6.098262 3.315917 4.135709 33 H 3.341018 3.899046 7.469979 2.611466 2.077385 34 H 3.492282 2.318173 6.365499 3.368265 2.063933 35 H 4.398235 4.960339 6.958773 2.553644 5.232971 36 H 4.789481 3.906914 5.471594 3.130097 5.218245 37 H 3.803820 4.603903 7.092768 3.867293 5.974937 38 H 5.268927 4.631572 6.433017 0.978283 2.459189 39 H 6.523998 4.506921 4.507910 2.342510 3.884349 40 H 6.970399 2.577834 2.617281 5.859670 5.263080 41 H 8.407064 5.207394 2.604487 4.774643 5.491431 42 H 5.956762 3.500426 6.168699 4.901508 2.135847 43 H 2.456345 6.855889 11.164740 6.232178 6.765437 44 H 8.091634 6.447615 7.220301 4.647934 3.141811 45 H 4.454862 8.732042 12.729934 7.094523 8.021222 46 H 4.930977 7.467092 10.205979 3.997911 6.022236 47 H 6.800451 10.888024 14.590949 8.553705 9.680764 48 H 7.141458 9.923677 12.467665 6.245961 8.121420 6 7 8 9 10 6 N 0.000000 7 N 5.096362 0.000000 8 N 6.972688 2.263523 0.000000 9 N 7.635336 10.663728 12.649917 0.000000 10 C 3.245518 3.010308 4.532453 10.411882 0.000000 11 C 2.506056 4.491279 5.983757 10.082420 1.571938 12 C 3.588167 2.447537 3.626584 10.442522 1.555493 13 C 4.694994 3.477422 4.462082 11.864138 1.542298 14 C 3.052279 5.433907 7.080135 10.152294 2.570812 15 C 1.299581 4.922648 6.533795 8.897350 2.577719 16 C 5.542295 4.370395 4.753000 12.963720 2.584738 17 C 5.530781 3.764743 4.784431 12.266262 2.560510 18 C 1.384839 6.015864 7.786241 6.883257 4.472289 19 C 6.877164 5.301233 5.315503 14.266717 3.879274 20 C 6.868492 4.799326 5.339895 13.625518 3.858363 21 C 6.067562 2.209368 1.327542 12.259939 3.629426 22 C 2.321158 6.530568 8.008932 7.793826 4.858351 23 C 7.425929 5.454254 5.566544 14.543960 4.346135 24 C 2.463450 6.709913 8.611351 5.409255 5.576843 25 C 6.407467 1.327118 1.358911 11.688117 4.163221 26 C 3.756839 7.897265 9.688113 4.843449 6.872585 27 C 2.842773 6.491836 8.572748 4.844993 5.630171 28 C 4.894451 8.743984 10.599672 3.518696 7.970379 29 C 4.230818 7.493430 9.586906 3.519649 6.923117 30 C 5.091547 8.569678 10.559642 2.596147 7.999642 31 C 6.489287 9.694659 11.687527 1.164354 9.317769 32 H 3.335745 5.007206 6.144110 10.969807 2.149550 33 H 2.960321 2.745011 4.173580 9.465853 2.167117 34 H 4.077593 3.318997 3.932901 11.134806 2.199122 35 H 2.832682 5.340315 7.225403 9.377168 2.850494 36 H 4.089630 5.571332 7.046310 11.120878 2.786438 37 H 3.282735 6.434311 8.037122 10.198576 3.518183 38 H 3.793629 1.949536 4.085239 9.721615 1.947676 39 H 5.311146 3.603934 5.006679 11.572067 2.724373 40 H 7.604715 6.135664 5.872739 15.102315 4.740220 41 H 7.613054 5.372380 5.923030 14.040191 4.728280 42 H 6.423392 3.238857 2.154201 12.877210 4.033789 43 H 3.364223 7.396320 8.760090 7.762791 5.880159 44 H 7.110238 2.105846 2.153706 11.835449 5.000364 45 H 4.118970 8.322057 9.958276 5.643612 7.169264 46 H 2.463596 5.742947 7.907697 5.661909 4.845170 47 H 5.859899 9.696286 11.475966 3.501119 8.950704 48 H 4.858476 7.615620 9.768393 3.502798 7.242908 11 12 13 14 15 11 C 0.000000 12 C 2.561513 0.000000 13 C 2.541955 2.545491 0.000000 14 C 1.539694 3.929605 3.089142 0.000000 15 C 1.512350 2.932530 3.899684 2.498484 0.000000 16 C 3.171996 3.120285 1.398317 3.832849 4.512275 17 C 3.592214 3.657858 1.400530 3.654340 4.949752 18 C 3.694042 4.481639 5.948656 4.304382 2.231967 19 C 4.455340 4.425465 2.458235 4.854271 5.852365 20 C 4.767695 4.825692 2.447615 4.707823 6.203311 21 C 4.942462 2.547492 3.666623 6.170206 5.474369 22 C 3.933817 4.639440 6.241990 4.769780 2.452128 23 C 5.092145 5.109362 2.803899 5.198604 6.557938 24 C 4.960922 5.592812 7.082177 5.363945 3.597131 25 C 5.685847 3.497405 4.293796 6.629055 6.184880 26 C 6.195505 6.742275 8.384469 6.637696 4.748559 27 C 5.242681 5.827851 7.090451 5.421423 4.135863 28 C 7.389409 7.865078 9.487613 7.719078 5.998269 29 C 6.607682 7.093982 8.360976 6.697110 5.524321 30 C 7.574157 8.026047 9.484791 7.752110 6.330287 31 C 8.951218 9.346907 10.784612 9.062321 7.743605 32 H 1.093237 2.829331 2.646724 2.154401 2.111184 33 H 2.803164 1.091803 3.480329 4.167452 2.592817 34 H 2.784448 1.089134 2.837524 4.260229 3.158354 35 H 2.175605 4.214404 3.559120 1.090671 2.762158 36 H 2.180492 4.265151 2.716831 1.092685 3.453719 37 H 2.170741 4.724723 4.030996 1.093298 2.722652 38 H 3.237606 2.425200 2.757017 3.806558 3.770351 39 H 3.786015 3.891689 2.134712 3.674830 4.982267 40 H 5.162194 5.108406 3.433399 5.625575 6.488274 41 H 5.652398 5.732588 3.432407 5.416817 7.062218 42 H 5.132692 2.885762 3.964018 6.444474 5.661971 43 H 4.967828 5.523816 7.246431 5.806475 3.511716 44 H 6.535345 4.481236 5.096796 7.348982 7.021175 45 H 6.382410 6.929461 8.656527 6.937767 4.879735 46 H 4.591245 5.220394 6.242574 4.670127 3.728563 47 H 8.328221 8.771117 10.472689 8.690298 6.894528 48 H 7.068594 7.514660 8.603777 7.029597 6.152658 16 17 18 19 20 16 C 0.000000 17 C 2.375797 0.000000 18 C 6.678813 6.865696 0.000000 19 C 1.387791 2.790982 8.040328 0.000000 20 C 2.762215 1.394879 8.201660 2.430304 0.000000 21 C 3.818473 4.344048 6.860344 4.584757 5.036455 22 C 6.703997 7.348945 1.374904 8.056148 8.614181 23 C 2.371280 2.391803 8.693042 1.389552 1.388708 24 C 7.951708 7.843886 1.474197 9.306447 9.215053 25 C 4.969262 4.408371 7.278860 5.654104 5.152659 26 C 9.171833 9.208325 2.517455 10.539869 10.575671 27 C 8.147152 7.620699 2.490459 9.454303 8.996616 28 C 10.367391 10.202785 3.789973 11.728710 11.583869 29 C 9.469245 8.789781 3.772785 10.759652 10.155931 30 C 10.508779 10.022967 4.287135 11.836608 11.401139 31 C 11.855231 11.241314 5.718912 13.168953 12.610251 32 H 2.751473 3.872428 4.322602 3.984117 4.840853 33 H 4.151209 4.512670 3.652797 5.486770 5.770649 34 H 2.902149 4.133729 4.826760 4.179246 5.128481 35 H 4.566337 3.864022 4.127984 5.586824 5.013063 36 H 3.366479 3.032425 5.371696 4.150923 3.872141 37 H 4.547594 4.657366 4.313586 5.511291 5.601704 38 H 4.049044 2.929028 4.960687 5.110679 4.254100 39 H 3.356675 1.083089 6.665279 3.874026 2.149617 40 H 2.155547 3.873891 8.686628 1.082969 3.416304 41 H 3.845912 2.168128 8.972645 3.405427 1.083784 42 H 3.739978 4.823597 7.139020 4.431220 5.392748 43 H 7.626008 8.390540 2.219226 8.966716 9.642229 44 H 5.860533 4.969114 7.980409 6.445485 5.624057 45 H 9.299703 9.602859 2.749414 10.669022 10.943599 46 H 7.383001 6.659956 2.679391 8.646473 8.025330 47 H 11.299798 11.233446 4.664164 12.669384 12.612950 48 H 9.802925 8.866379 4.639493 11.039789 10.200619 21 22 23 24 25 21 C 0.000000 22 C 6.945087 0.000000 23 C 5.119410 8.898411 0.000000 24 C 7.833972 2.544839 9.846799 0.000000 25 C 2.097517 7.725693 5.709293 7.946959 0.000000 26 C 8.898494 3.036654 11.154550 1.407071 9.082933 27 C 7.962893 3.785865 9.804018 1.406349 7.716816 28 C 9.922470 4.422687 12.259979 2.432088 9.890246 29 C 9.089821 4.970435 11.039945 2.432250 8.647158 30 C 10.015946 5.234345 12.215653 2.813110 9.697929 31 C 11.234907 6.642442 13.487573 4.244902 10.763770 32 H 4.985263 4.227902 4.859224 5.705405 6.081515 33 H 3.209426 3.878687 6.151007 4.668375 3.883574 34 H 2.656670 4.673063 5.119233 6.080685 4.152162 35 H 6.449085 4.888944 5.745904 4.937643 6.578396 36 H 6.200332 5.794382 4.338470 6.429001 6.648261 37 H 7.050084 4.629795 5.954766 5.385237 7.644381 38 H 3.703555 5.716294 5.159276 5.639041 3.173260 39 H 4.718698 7.338410 3.376855 7.474478 4.338227 40 H 5.097788 8.551423 2.165131 10.017173 6.402209 41 H 5.816451 9.487503 2.146857 9.890563 5.617271 42 H 1.080710 7.018179 5.199411 8.229933 3.156341 43 H 7.691769 1.079837 9.871895 2.952074 8.539422 44 H 3.142208 8.541203 6.312438 8.505704 1.081116 45 H 9.076102 2.739786 11.400867 2.167287 9.487710 46 H 7.342325 4.051740 8.898746 2.149978 6.989260 47 H 10.785179 5.081488 13.250772 3.414284 10.812940 48 H 9.393004 5.911230 11.188698 3.414593 8.720008 26 27 28 29 30 26 C 0.000000 27 C 2.418825 0.000000 28 C 1.387723 2.794177 0.000000 29 C 2.794147 1.388752 2.430990 0.000000 30 C 2.418771 2.418724 1.406451 1.405311 0.000000 31 C 3.727616 3.728563 2.459457 2.459695 1.431793 32 H 6.830317 6.160456 8.100792 7.542578 8.419955 33 H 5.765360 4.956478 6.861439 6.195049 7.053702 34 H 7.123811 6.520669 8.337477 7.826987 8.655703 35 H 6.271178 4.741885 7.218094 5.931274 7.079104 36 H 7.720067 6.411499 8.786201 7.656469 8.765641 37 H 6.537857 5.598833 7.644982 6.855513 7.790700 38 H 6.975547 5.272457 7.824260 6.345722 7.556474 39 H 8.868096 7.072092 9.754869 8.148536 9.441219 40 H 11.191752 10.274054 12.429678 11.607003 12.627771 41 H 11.275893 9.542961 12.211924 10.624947 11.922373 42 H 9.226968 8.521016 10.332017 9.704868 10.556674 43 H 2.927420 4.328919 4.266013 5.331728 5.312713 44 H 9.638993 8.124477 10.332782 8.930296 10.013137 45 H 1.084433 3.408313 2.132371 3.878470 3.394305 46 H 3.397608 1.083272 3.877401 2.148093 3.403018 47 H 2.148662 3.878539 1.084369 3.413498 2.161630 48 H 3.878610 2.149929 3.413583 1.084468 2.160380 31 32 33 34 35 31 C 0.000000 32 H 9.823164 0.000000 33 H 8.370509 3.256823 0.000000 34 H 10.015690 2.624410 1.778260 0.000000 35 H 8.324677 3.063847 4.287342 4.772224 0.000000 36 H 10.049738 2.500770 4.735594 4.549624 1.775533 37 H 9.105690 2.479321 4.868928 4.901448 1.773802 38 H 8.721509 4.050197 2.613913 3.474473 3.508803 39 H 10.590653 4.333343 4.554766 4.594410 3.567409 40 H 13.987018 4.507273 6.161449 4.659209 6.453910 41 H 13.068938 5.820278 6.625310 6.127809 5.575483 42 H 11.822437 4.947825 3.593039 2.557721 6.880111 43 H 6.650341 5.161273 4.726158 5.462686 5.941826 44 H 10.979834 7.015026 4.779305 5.204632 7.179052 45 H 4.589855 6.862845 5.971535 7.150505 6.730389 46 H 4.604942 5.595034 4.467009 6.010943 3.892723 47 H 2.681377 8.977807 7.749855 9.178476 8.234475 48 H 2.681774 8.069956 6.679930 8.342788 6.149927 36 37 38 39 40 36 H 0.000000 37 H 1.771655 0.000000 38 H 4.016836 4.839337 0.000000 39 H 3.194151 4.733798 2.441165 0.000000 40 H 4.949435 6.152235 6.087950 4.956905 0.000000 41 H 4.544099 6.310225 4.801932 2.499906 4.304219 42 H 6.458581 7.224105 4.531422 5.375920 4.727788 43 H 6.825763 5.584691 6.715718 8.401112 9.394233 44 H 7.340242 8.395188 3.700396 4.735078 7.228638 45 H 8.024384 6.741640 7.506397 9.373926 11.232062 46 H 5.588687 4.995625 4.358694 6.054814 9.519074 47 H 9.768531 8.554530 8.855409 10.812125 13.332332 48 H 7.906116 7.273471 6.423910 8.118930 11.945381 41 42 43 44 45 41 H 0.000000 42 H 6.262064 0.000000 43 H 10.534390 7.694178 0.000000 44 H 5.903911 4.172084 9.356131 0.000000 45 H 11.714515 9.282630 2.266281 10.126316 0.000000 46 H 8.525463 7.964610 4.801259 7.373042 4.301927 47 H 13.262555 11.147722 4.714284 11.262004 2.454393 48 H 10.566302 10.097874 6.352665 8.882914 4.962910 46 47 48 46 H 0.000000 47 H 4.961768 0.000000 48 H 2.479545 4.309478 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690195 0.0622086 0.0589921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2408716649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000933 -0.000879 -0.002041 Rot= 1.000000 -0.000024 0.000060 -0.000059 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1630 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3094 379. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44131382 A.U. after 9 cycles NFock= 9 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 0.000019091 0.000007590 -0.000079765 2 9 -0.000011573 0.000015933 0.000039067 3 9 0.000077160 0.000026649 0.000023356 4 8 -0.000033766 0.000181334 0.000000370 5 7 0.000022333 -0.000055498 0.000126481 6 7 -0.000071821 -0.000088698 0.000100381 7 7 -0.000321652 0.000035165 -0.000068069 8 7 0.000330934 -0.000277714 -0.000095296 9 7 -0.000014185 -0.000021348 0.000005910 10 6 0.000015664 0.000056368 -0.000001448 11 6 0.000014564 -0.000093306 0.000020943 12 6 0.000037697 0.000043270 0.000112008 13 6 -0.000041557 -0.000005294 -0.000051558 14 6 -0.000004936 -0.000113043 -0.000081772 15 6 -0.000093544 0.000073974 0.000040613 16 6 -0.000080258 -0.000013849 0.000008340 17 6 -0.000056939 0.000046114 -0.000040167 18 6 -0.000011780 -0.000010103 0.000096815 19 6 0.000093059 0.000012638 0.000081050 20 6 0.000023045 -0.000001259 0.000022369 21 6 -0.000169013 -0.000226714 0.000319331 22 6 0.000110721 0.000018494 -0.000007941 23 6 -0.000095048 -0.000028898 -0.000089335 24 6 0.000086848 -0.000036435 0.000079512 25 6 0.000159814 0.000441968 -0.000330839 26 6 0.000056646 0.000021190 0.000014764 27 6 0.000047290 0.000080954 -0.000226395 28 6 -0.000059893 -0.000054179 0.000101270 29 6 -0.000061790 -0.000017604 0.000011670 30 6 -0.000002845 0.000007518 -0.000072074 31 6 -0.000034128 0.000030113 0.000011886 32 1 0.000047606 0.000003448 -0.000017967 33 1 0.000005647 0.000011931 0.000031407 34 1 -0.000026055 -0.000014262 -0.000033979 35 1 -0.000007169 -0.000001654 0.000020099 36 1 0.000044676 -0.000026637 0.000001411 37 1 -0.000010762 0.000008424 -0.000018548 38 1 -0.000036375 -0.000016602 -0.000064743 39 1 0.000005424 0.000019013 0.000021166 40 1 -0.000016107 -0.000008058 0.000002762 41 1 -0.000016024 0.000002546 -0.000017566 42 1 -0.000010779 -0.000057590 0.000014434 43 1 0.000047287 -0.000013090 0.000002334 44 1 0.000008998 0.000019198 -0.000045314 45 1 -0.000003495 0.000002222 0.000025136 46 1 0.000044828 0.000010829 0.000016208 47 1 0.000006383 -0.000009131 0.000028617 48 1 -0.000014224 0.000014082 -0.000036932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441968 RMS 0.000090838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417354 RMS 0.000068936 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.54D-06 DEPred=-1.20D-05 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 6.0087D-01 1.2563D-01 Trust test= 7.93D-01 RLast= 4.19D-02 DXMaxT set to 3.57D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00242 0.00341 0.00607 0.00690 0.00736 Eigenvalues --- 0.00945 0.01088 0.01167 0.01451 0.01567 Eigenvalues --- 0.01590 0.01648 0.01658 0.01686 0.01734 Eigenvalues --- 0.01899 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02113 0.02115 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02228 0.02239 0.02294 0.02416 0.02448 Eigenvalues --- 0.02497 0.02642 0.02923 0.03777 0.04746 Eigenvalues --- 0.04897 0.05096 0.05469 0.05512 0.05601 Eigenvalues --- 0.05789 0.06575 0.07580 0.09323 0.12846 Eigenvalues --- 0.14438 0.15951 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16045 0.16149 0.17006 Eigenvalues --- 0.17307 0.18902 0.19020 0.21849 0.22250 Eigenvalues --- 0.22534 0.22820 0.23157 0.23544 0.23713 Eigenvalues --- 0.24094 0.24459 0.24655 0.24860 0.24967 Eigenvalues --- 0.24991 0.25000 0.25000 0.25030 0.25284 Eigenvalues --- 0.25529 0.26836 0.27649 0.28388 0.28744 Eigenvalues --- 0.29942 0.31056 0.31837 0.33144 0.34419 Eigenvalues --- 0.34503 0.34541 0.34627 0.34837 0.35043 Eigenvalues --- 0.35294 0.35348 0.35434 0.35439 0.35530 Eigenvalues --- 0.35600 0.35624 0.35654 0.35863 0.35975 Eigenvalues --- 0.36120 0.38401 0.40572 0.41119 0.41777 Eigenvalues --- 0.42336 0.42378 0.43041 0.44644 0.45196 Eigenvalues --- 0.45732 0.46108 0.46507 0.46753 0.46967 Eigenvalues --- 0.47060 0.47558 0.47799 0.48442 0.50891 Eigenvalues --- 0.51426 0.52236 0.53697 0.54508 0.59132 Eigenvalues --- 0.60858 0.64397 1.25062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.62947386D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86762 0.27592 0.00544 -0.10789 -0.00099 RFO-DIIS coefs: -0.04010 Iteration 1 RMS(Cart)= 0.00530171 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33933 -0.00000 -0.00026 0.00011 -0.00015 3.33918 R2 3.25846 0.00006 -0.00025 0.00040 0.00015 3.25861 R3 2.57373 0.00003 -0.00019 0.00021 0.00002 2.57375 R4 2.54901 -0.00008 0.00032 -0.00039 -0.00007 2.54895 R5 2.67450 0.00007 0.00022 -0.00010 0.00012 2.67462 R6 1.84869 -0.00001 0.00000 0.00003 0.00004 1.84872 R7 2.57487 0.00028 -0.00014 0.00048 0.00034 2.57521 R8 2.75564 -0.00009 0.00008 -0.00007 0.00001 2.75566 R9 2.54626 -0.00012 -0.00010 -0.00006 -0.00016 2.54610 R10 2.45585 -0.00003 0.00022 -0.00025 -0.00003 2.45583 R11 2.61697 0.00010 0.00001 0.00002 0.00003 2.61700 R12 2.50789 -0.00009 -0.00001 -0.00006 -0.00007 2.50782 R13 2.50869 0.00014 0.00011 0.00003 0.00014 2.50883 R14 2.56797 0.00008 0.00008 -0.00008 -0.00000 2.56797 R15 2.20031 -0.00002 0.00005 -0.00010 -0.00004 2.20027 R16 2.97053 0.00026 -0.00047 0.00096 0.00049 2.97102 R17 2.93946 -0.00004 -0.00021 0.00014 -0.00007 2.93939 R18 2.91452 0.00010 0.00007 -0.00003 0.00004 2.91456 R19 2.90960 0.00014 0.00001 0.00020 0.00021 2.90981 R20 2.85793 0.00010 -0.00004 0.00024 0.00020 2.85812 R21 2.06592 -0.00004 -0.00004 0.00006 0.00001 2.06593 R22 2.06321 0.00001 0.00003 -0.00001 0.00002 2.06323 R23 2.05816 -0.00002 -0.00005 0.00007 0.00003 2.05819 R24 2.64244 0.00007 0.00010 -0.00003 0.00007 2.64251 R25 2.64662 0.00004 -0.00000 -0.00005 -0.00005 2.64657 R26 2.06107 -0.00002 0.00008 -0.00015 -0.00007 2.06100 R27 2.06488 -0.00004 -0.00005 0.00003 -0.00002 2.06486 R28 2.06603 -0.00002 -0.00001 0.00000 -0.00000 2.06603 R29 2.62255 -0.00006 0.00006 -0.00011 -0.00005 2.62249 R30 2.63594 -0.00001 0.00005 -0.00002 0.00003 2.63597 R31 2.04674 -0.00001 -0.00002 0.00003 0.00001 2.04675 R32 2.59819 -0.00008 0.00006 -0.00012 -0.00006 2.59813 R33 2.78583 0.00006 -0.00005 0.00013 0.00008 2.78591 R34 2.62587 0.00007 -0.00009 0.00015 0.00006 2.62593 R35 2.04652 0.00001 -0.00001 0.00002 0.00001 2.04653 R36 2.62428 -0.00000 -0.00006 0.00002 -0.00004 2.62424 R37 2.04805 0.00002 -0.00002 0.00003 0.00001 2.04807 R38 2.04225 0.00003 -0.00005 0.00013 0.00008 2.04232 R39 2.04060 0.00003 -0.00002 0.00006 0.00004 2.04064 R40 2.65898 0.00000 0.00011 -0.00015 -0.00005 2.65893 R41 2.65761 0.00019 -0.00005 0.00017 0.00013 2.65774 R42 2.04301 0.00005 -0.00004 0.00013 0.00009 2.04310 R43 2.62242 -0.00010 0.00004 -0.00014 -0.00010 2.62231 R44 2.04928 0.00002 -0.00007 0.00015 0.00008 2.04936 R45 2.62436 -0.00010 0.00004 -0.00009 -0.00005 2.62431 R46 2.04709 -0.00005 0.00000 -0.00004 -0.00004 2.04705 R47 2.65781 0.00011 0.00001 0.00006 0.00007 2.65788 R48 2.04916 0.00002 -0.00003 0.00007 0.00004 2.04920 R49 2.65565 0.00002 0.00004 -0.00006 -0.00002 2.65563 R50 2.04935 0.00004 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Maximum Force 0.000417 0.000002 NO RMS Force 0.000069 0.000001 NO Maximum Displacement 0.024180 0.000006 NO RMS Displacement 0.005301 0.000004 NO Predicted change in Energy=-2.806057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760902 -1.780700 2.576622 2 9 0 -3.574471 -1.123839 1.750743 3 9 0 -7.051173 -1.127903 -1.407745 4 8 0 -0.882057 0.262907 -1.286394 5 7 0 -2.113603 2.065791 0.700595 6 7 0 1.549755 -1.024101 0.244587 7 7 0 -1.789334 2.768465 -0.421084 8 7 0 -3.444072 3.816234 0.712022 9 7 0 8.659425 1.015905 -1.651070 10 6 0 -1.571603 -0.221041 -0.149059 11 6 0 -0.894148 -1.579049 0.261631 12 6 0 -1.435470 0.811535 1.006234 13 6 0 -3.057613 -0.468588 -0.479567 14 6 0 -0.817163 -2.552173 -0.929208 15 6 0 0.478019 -1.404681 0.873409 16 6 0 -3.986037 -0.903810 0.471226 17 6 0 -3.548211 -0.269377 -1.776114 18 6 0 2.663611 -0.994488 1.066944 19 6 0 -5.326471 -1.132708 0.194220 20 6 0 -4.886071 -0.485415 -2.106556 21 6 0 -3.101170 2.706847 1.355640 22 6 0 2.423250 -1.373302 2.366560 23 6 0 -5.753178 -0.913632 -1.109955 24 6 0 3.957831 -0.571951 0.501397 25 6 0 -2.618096 3.803539 -0.366975 26 6 0 5.145843 -0.619341 1.253833 27 6 0 4.019226 -0.106448 -0.824325 28 6 0 6.354292 -0.212144 0.706597 29 6 0 5.223140 0.302607 -1.382731 30 6 0 6.402207 0.253624 -0.619666 31 6 0 7.646863 0.674203 -1.188875 32 1 0 -1.535712 -2.017992 1.030337 33 1 0 -0.375830 1.024563 1.160623 34 1 0 -1.863291 0.428188 1.931577 35 1 0 -0.166265 -2.151206 -1.707054 36 1 0 -1.809488 -2.723244 -1.353428 37 1 0 -0.415048 -3.513669 -0.598868 38 1 0 -1.064667 1.221495 -1.355940 39 1 0 -2.851134 0.056803 -2.538205 40 1 0 -6.006333 -1.468072 0.967625 41 1 0 -5.253441 -0.327761 -3.113923 42 1 0 -3.525329 2.340583 2.279741 43 1 0 3.112149 -1.430577 3.196156 44 1 0 -2.618904 4.570106 -1.129399 45 1 0 5.132945 -0.982752 2.275521 46 1 0 3.107607 -0.069057 -1.408266 47 1 0 7.262827 -0.254569 1.297077 48 1 0 5.257088 0.661010 -2.405732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461951 0.000000 3 F 8.793739 4.697181 0.000000 4 O 4.668891 4.289098 6.325114 0.000000 5 N 5.155361 3.662061 6.246949 2.952156 0.000000 6 N 2.575484 5.341923 8.758821 3.148651 4.814101 7 N 6.015385 4.801414 6.621339 2.801738 1.362742 8 N 7.244599 5.049779 6.476811 4.814948 2.198711 9 N 9.385150 12.877075 15.858058 9.578094 11.076585 10 C 3.911835 2.904440 5.694943 1.415348 2.499055 11 C 2.852900 3.099807 6.395256 2.406103 3.868413 12 C 3.742974 2.979143 6.412864 2.421446 1.458231 13 C 5.063891 2.381339 4.152677 2.432920 2.950765 14 C 3.921263 4.101831 6.412520 2.838391 5.065827 15 C 1.767017 4.155871 7.872039 3.048837 4.334806 16 C 5.266409 1.361971 3.602194 3.753019 3.518117 17 C 6.308634 3.628982 3.625397 2.762522 3.693940 18 C 2.552951 6.276781 10.025912 4.437455 5.685182 19 C 6.569007 2.343575 2.353914 4.888024 4.561725 20 C 7.449713 4.123910 2.364063 4.155091 4.698439 21 C 6.045203 3.879985 6.159881 4.228197 1.347340 22 C 1.724384 6.034411 10.201484 5.190983 5.931765 23 C 7.534978 3.602019 1.348845 5.014299 5.039996 24 C 3.998498 7.655130 11.187139 5.226634 6.622664 25 C 7.160036 5.447792 6.712265 4.049104 2.100949 26 C 4.725065 8.749019 12.494392 6.600507 7.759869 27 C 4.998623 8.082716 11.132721 4.936852 6.682484 28 C 6.102735 10.025057 13.602042 7.520800 8.768938 29 C 6.318877 9.447295 12.357417 6.106087 7.827954 30 C 6.795517 10.346514 13.547071 7.314719 8.806024 31 C 8.223258 11.738512 14.809719 8.539389 10.038591 32 H 2.778803 2.339879 6.095638 3.316173 4.137629 33 H 3.341664 3.898099 7.469259 2.612332 2.077411 34 H 3.490223 2.317246 6.362909 3.368305 2.063908 35 H 4.398499 4.962632 6.966972 2.552891 5.231822 36 H 4.789634 3.912689 5.479354 3.127574 5.219804 37 H 3.803916 4.605856 7.098191 3.866951 5.975288 38 H 5.273606 4.631542 6.431221 0.978303 2.458137 39 H 6.525694 4.506906 4.507970 2.342386 3.881986 40 H 6.962907 2.577929 2.617210 5.859615 5.264298 41 H 8.406287 5.207461 2.604441 4.774698 5.489829 42 H 5.953561 3.504921 6.169240 4.901117 2.135926 43 H 2.456577 6.847934 11.161569 6.238175 6.764681 44 H 8.092615 6.452080 7.224250 4.646853 3.142579 45 H 4.454451 8.724356 12.729503 7.100644 8.017884 46 H 4.931133 7.466061 10.213812 4.005305 6.022118 47 H 6.800099 10.881566 14.593470 8.560447 9.677670 48 H 7.141532 9.922620 12.477558 6.253039 8.120945 6 7 8 9 10 6 N 0.000000 7 N 5.096684 0.000000 8 N 6.970340 2.262721 0.000000 9 N 7.635611 10.665876 12.645976 0.000000 10 C 3.246958 3.009743 4.532901 10.414414 0.000000 11 C 2.506177 4.490918 5.984484 10.082806 1.572195 12 C 3.586256 2.447862 3.626191 10.440783 1.555457 13 C 4.696896 3.477135 4.464184 11.868662 1.542317 14 C 3.052065 5.432540 7.081730 10.151748 2.571378 15 C 1.299567 4.922576 6.531983 8.897620 2.578254 16 C 5.541735 4.371192 4.757155 12.965229 2.584651 17 C 5.535530 3.762743 4.784755 12.275747 2.560590 18 C 1.384855 6.016874 7.782854 6.883246 4.473692 19 C 6.877269 5.301800 5.320110 14.269791 3.879177 20 C 6.872985 4.797742 5.341154 13.636052 3.858418 21 C 6.065106 2.209402 1.327616 12.256067 3.629907 22 C 2.321143 6.532309 8.005888 7.793558 4.859516 23 C 7.428312 5.453846 5.569848 14.551256 4.346099 24 C 2.463579 6.711130 8.607480 5.409195 5.578608 25 C 6.407113 1.327084 1.358909 11.687698 4.164118 26 C 3.756895 7.898054 9.682692 4.843320 6.873924 27 C 2.843052 6.493620 8.570217 4.845063 5.632626 28 C 4.894518 8.744961 10.594140 3.518571 7.971953 29 C 4.231085 7.495333 9.584057 3.519781 6.925654 30 C 5.091739 8.571185 10.555321 2.596132 8.001776 31 C 6.489513 9.696250 11.683091 1.164331 9.320021 32 H 3.335466 5.008105 6.146654 10.969745 2.149720 33 H 2.957029 2.746085 4.172383 9.462639 2.167180 34 H 4.074795 3.319244 3.932562 11.131412 2.199006 35 H 2.832666 5.337719 7.225392 9.376915 2.850941 36 H 4.089652 5.570327 7.050016 11.120611 2.787134 37 H 3.281740 6.433154 8.038712 10.196580 3.518714 38 H 3.799946 1.947360 4.082977 9.730743 1.947936 39 H 5.317904 3.600380 5.004886 11.584466 2.724411 40 H 7.603575 6.136761 5.878299 15.103383 4.740137 41 H 7.618921 5.370105 5.923206 14.053940 4.728397 42 H 6.420235 3.239014 2.154505 12.871452 4.034604 43 H 3.364232 7.398711 8.756940 7.762291 5.881409 44 H 7.110605 2.106135 2.154080 11.836603 5.001299 45 H 4.118938 8.322335 9.951885 5.643476 7.170059 46 H 2.463927 5.745093 7.906681 5.662048 4.848062 47 H 5.859958 9.697033 11.469587 3.500880 8.952072 48 H 4.858817 7.617891 9.766576 3.503051 7.245799 11 12 13 14 15 11 C 0.000000 12 C 2.561710 0.000000 13 C 2.542259 2.545126 0.000000 14 C 1.539803 3.929729 3.092429 0.000000 15 C 1.512455 2.930989 3.899681 2.498732 0.000000 16 C 3.171696 3.119941 1.398354 3.836675 4.510036 17 C 3.593285 3.656980 1.400502 3.658829 4.951708 18 C 3.694305 4.479718 5.949847 4.304276 2.232157 19 C 4.455250 4.424854 2.458203 4.859098 5.850417 20 C 4.768626 4.824747 2.447578 4.713136 6.204732 21 C 4.943350 2.547322 3.667870 6.172075 5.472459 22 C 3.934233 4.638289 6.241699 4.769916 2.452429 23 C 5.092563 5.108528 2.803841 5.204010 6.557643 24 C 4.961193 5.590759 7.084450 5.363626 3.597349 25 C 5.686774 3.498055 4.296152 6.629822 6.184661 26 C 6.195725 6.739614 8.385947 6.637692 4.748691 27 C 5.243005 5.826435 7.094481 5.420630 4.136164 28 C 7.389608 7.862448 9.489821 7.718896 5.998379 29 C 6.608008 7.092479 8.365484 6.696321 5.524597 30 C 7.574442 8.023964 9.488383 7.751620 6.330502 31 C 8.951536 9.344846 10.788647 9.061825 7.743843 32 H 1.093244 2.831405 2.645117 2.154409 2.110898 33 H 2.802791 1.091812 3.480184 4.165958 2.590903 34 H 2.785132 1.089149 2.836235 4.261575 3.156083 35 H 2.175523 4.213152 3.563401 1.090636 2.762461 36 H 2.180699 4.266446 2.721199 1.092674 3.453998 37 H 2.170886 4.724934 4.033596 1.093296 2.722682 38 H 3.238621 2.425989 2.756129 3.805776 3.774477 39 H 3.787465 3.890600 2.134634 3.678676 4.985810 40 H 5.161896 5.107924 3.433406 5.630340 6.485346 41 H 5.653629 5.731543 3.432394 5.422319 7.064574 42 H 5.134140 2.885709 3.965347 6.447524 5.659644 43 H 4.968289 5.523013 7.245849 5.806557 3.512046 44 H 6.536196 4.481997 5.099332 7.349367 7.021413 45 H 6.382568 6.926372 8.656796 6.938094 4.879782 46 H 4.591588 5.219655 6.247563 4.668959 3.728895 47 H 8.328424 8.768212 10.474434 8.690315 6.894627 48 H 7.068974 7.513621 8.609318 7.028598 6.152994 16 17 18 19 20 16 C 0.000000 17 C 2.375864 0.000000 18 C 6.676895 6.869898 0.000000 19 C 1.387764 2.791015 8.038792 0.000000 20 C 2.762258 1.394896 8.205362 2.430331 0.000000 21 C 3.821259 4.343459 6.856816 4.587270 5.036190 22 C 6.700125 7.351105 1.374873 8.052026 8.615294 23 C 2.371290 2.391801 8.694123 1.389585 1.388689 24 C 7.950854 7.849795 1.474241 9.306292 9.220820 25 C 4.973226 4.409017 7.278298 5.658337 5.154123 26 C 9.169768 9.213557 2.517368 10.538297 10.580617 27 C 8.148526 7.628797 2.490624 9.456886 9.005112 28 C 10.366109 10.209147 3.789860 11.728180 11.590266 29 C 9.471090 8.798779 3.772871 10.762955 10.165681 30 C 10.509297 10.031038 4.287136 11.838337 11.409744 31 C 11.856240 11.250106 5.718921 13.171382 12.619878 32 H 2.749200 3.870914 4.322409 3.981542 4.838780 33 H 4.150601 4.512505 3.650144 5.486037 5.770335 34 H 2.900500 4.131891 4.823322 4.177131 5.126245 35 H 4.570729 3.870867 4.128106 5.592845 5.021059 36 H 3.372991 3.036986 5.371724 4.158629 3.878201 37 H 4.550651 4.661336 4.312695 5.515437 5.606558 38 H 4.048439 2.926984 4.967999 5.109622 4.252070 39 H 3.356703 1.083094 6.671936 3.874065 2.149719 40 H 2.155550 3.873930 8.683437 1.082975 3.416312 41 H 3.845963 2.168168 8.977967 3.405449 1.083792 42 H 3.742868 4.823107 7.134182 4.433650 5.392354 43 H 7.621482 8.392393 2.219213 8.961622 9.642801 44 H 5.864708 4.970155 7.980827 6.450192 5.626115 45 H 9.296104 9.606618 2.749255 10.665537 10.946717 46 H 7.385735 6.668984 2.679593 8.650606 8.034915 47 H 11.297810 11.239363 4.664036 12.667986 12.618786 48 H 9.806166 8.876673 4.639641 11.044858 10.212124 21 22 23 24 25 21 C 0.000000 22 C 6.941814 0.000000 23 C 5.120564 8.896709 0.000000 24 C 7.830054 2.544786 9.849716 0.000000 25 C 2.098451 7.725740 5.712483 7.946181 0.000000 26 C 8.893094 3.036303 11.156288 1.407046 9.081169 27 C 7.960333 3.786002 9.809842 1.406415 7.716943 28 C 9.917032 4.422314 12.263065 2.431994 9.888478 29 C 9.086979 4.970437 11.046864 2.432242 8.647154 30 C 10.011709 5.234170 12.221140 2.813065 9.696990 31 C 11.230602 6.642254 13.494019 4.244865 10.762790 32 H 4.988044 4.227825 4.856694 5.705246 6.083934 33 H 3.208674 3.878001 6.150447 4.665196 3.883815 34 H 2.656376 4.670011 5.116896 6.077100 4.152838 35 H 6.449375 4.889280 5.753409 4.937557 6.577711 36 H 6.204304 5.794543 4.345879 6.428873 6.650251 37 H 7.051962 4.629349 5.959617 5.383898 7.645176 38 H 3.702199 5.723246 5.157655 5.647269 3.171457 39 H 4.716703 7.343095 3.376907 7.483082 4.336656 40 H 5.101027 8.545400 2.165140 10.015236 6.407120 41 H 5.815334 9.490018 2.146828 9.898369 5.617687 42 H 1.080751 7.013278 5.200314 8.224539 3.157280 43 H 7.688375 1.079858 9.869339 2.951973 8.539765 44 H 3.143204 8.542197 6.316283 8.506097 1.081164 45 H 9.069728 2.739208 11.400609 2.167294 9.485251 46 H 7.341234 4.052001 8.905942 2.150023 6.990347 47 H 10.778954 5.081030 13.253096 3.414211 10.810640 48 H 9.391157 5.911331 11.197521 3.414624 8.720695 26 27 28 29 30 26 C 0.000000 27 C 2.418898 0.000000 28 C 1.387668 2.794178 0.000000 29 C 2.794178 1.388723 2.431001 0.000000 30 C 2.418784 2.418706 1.406488 1.405299 0.000000 31 C 3.727623 3.728548 2.459505 2.459695 1.431801 32 H 6.830034 6.160447 8.100498 7.542557 8.419817 33 H 5.761943 4.953355 6.857852 6.191796 7.050217 34 H 7.119313 6.518039 8.333022 7.824188 8.652038 35 H 6.271519 4.741158 7.218264 5.930605 7.078873 36 H 7.720159 6.411044 8.786161 7.656010 8.765392 37 H 6.537059 5.596675 7.643838 6.853289 7.788960 38 H 6.983555 5.281289 7.832646 6.354652 7.565255 39 H 8.876281 7.082787 9.764268 8.160235 9.452187 40 H 11.188087 10.275063 12.427008 11.608641 12.627573 41 H 11.283059 9.553721 12.220851 10.637347 11.933711 42 H 9.219700 8.517247 10.324636 9.700658 10.550731 43 H 2.926882 4.329016 4.265440 5.331643 5.312393 44 H 9.638539 8.125761 10.332426 8.931594 10.013605 45 H 1.084473 3.408420 2.132381 3.878542 3.394372 46 H 3.397645 1.083251 3.877381 2.148085 3.402999 47 H 2.148616 3.878561 1.084391 3.413523 2.161673 48 H 3.878670 2.149916 3.413626 1.084498 2.160392 31 32 33 34 35 31 C 0.000000 32 H 9.823060 0.000000 33 H 8.366989 3.258749 0.000000 34 H 10.012031 2.627421 1.778362 0.000000 35 H 8.324447 3.063730 4.284040 4.772086 0.000000 36 H 10.049493 2.500933 4.735176 4.552546 1.775517 37 H 9.103889 2.479364 4.867535 4.902937 1.773774 38 H 8.730304 4.050985 2.616556 3.474896 3.507923 39 H 10.602350 4.332389 4.554670 4.592680 3.574162 40 H 13.987480 4.504752 6.160604 4.657231 6.459642 41 H 13.081575 5.818357 6.625074 6.125492 5.584227 42 H 11.816345 4.951440 3.592169 2.557507 6.881425 43 H 6.649980 5.161245 4.726215 5.459777 5.942119 44 H 10.980326 7.017179 4.779796 5.205383 7.178102 45 H 4.589916 6.862448 5.968158 7.145373 6.731107 46 H 4.604934 5.595136 4.464250 6.009295 3.891382 47 H 2.681428 8.977478 7.746218 9.173591 8.234892 48 H 2.681780 8.070052 6.676887 8.340638 6.148940 36 37 38 39 40 36 H 0.000000 37 H 1.771608 0.000000 38 H 4.014441 4.839106 0.000000 39 H 3.196464 4.737490 2.438385 0.000000 40 H 4.957444 6.156365 6.087099 4.956951 0.000000 41 H 4.549559 6.315501 4.799638 2.500084 4.304206 42 H 6.464238 7.227205 4.530495 5.374271 4.731054 43 H 6.825850 5.584138 6.723159 8.405709 9.386931 44 H 7.341546 8.395585 3.698670 4.733769 7.234070 45 H 8.024709 6.741503 7.513761 9.380732 11.226292 46 H 5.587982 4.992952 4.367624 6.066234 9.521869 47 H 9.768646 8.553719 8.863658 10.821208 13.328606 48 H 7.905505 7.270888 6.432791 8.131781 11.948940 41 42 43 44 45 41 H 0.000000 42 H 6.260834 0.000000 43 H 10.536432 7.688796 0.000000 44 H 5.904932 4.173082 9.357542 0.000000 45 H 11.719732 9.274173 2.265333 10.125160 0.000000 46 H 8.537172 7.962637 4.801506 7.375128 4.301990 47 H 13.270993 11.139334 4.713558 11.261167 2.454385 48 H 10.580662 10.094823 6.352688 8.884891 4.963012 46 47 48 46 H 0.000000 47 H 4.961769 0.000000 48 H 2.479557 4.309532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2692328 0.0622033 0.0589643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.1138968065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000161 -0.000371 0.000730 Rot= 1.000000 0.000042 -0.000021 0.000013 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2451 779. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3220 2916. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44131651 A.U. after 8 cycles NFock= 8 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 0.000004256 0.000005746 0.000009269 2 9 -0.000029562 0.000001614 0.000028234 3 9 0.000053985 0.000007224 0.000010468 4 8 0.000043403 -0.000012624 0.000041118 5 7 -0.000077498 -0.000058204 -0.000154578 6 7 -0.000053572 0.000036823 0.000011963 7 7 0.000062287 0.000034508 0.000012216 8 7 0.000037454 -0.000037705 0.000049518 9 7 0.000018032 0.000034885 -0.000014666 10 6 0.000004313 0.000071190 -0.000052459 11 6 0.000007160 -0.000065574 0.000048234 12 6 0.000048008 0.000034473 0.000060085 13 6 -0.000024832 -0.000029597 -0.000015519 14 6 0.000003835 -0.000029836 -0.000046091 15 6 -0.000014999 -0.000030488 -0.000006168 16 6 -0.000077731 -0.000004028 -0.000018556 17 6 -0.000046976 0.000005279 -0.000038647 18 6 -0.000000363 -0.000043163 0.000033145 19 6 0.000080021 -0.000001330 0.000072229 20 6 0.000030938 0.000011965 0.000006949 21 6 -0.000014521 0.000075079 0.000126092 22 6 0.000031407 0.000009578 -0.000021352 23 6 -0.000079612 0.000000943 -0.000052462 24 6 0.000033755 -0.000009057 0.000045225 25 6 -0.000027236 -0.000039541 -0.000026112 26 6 0.000035422 -0.000001071 0.000039635 27 6 0.000036566 0.000045138 -0.000147329 28 6 0.000005994 -0.000028031 0.000077804 29 6 -0.000051830 0.000001329 -0.000023000 30 6 -0.000011303 0.000035502 -0.000046866 31 6 -0.000058197 -0.000068283 0.000040110 32 1 0.000048292 0.000032283 -0.000032173 33 1 -0.000005584 0.000016182 0.000027044 34 1 -0.000003743 0.000001289 -0.000033544 35 1 -0.000002336 -0.000006222 -0.000005080 36 1 0.000013841 0.000001616 0.000005099 37 1 -0.000015229 0.000014413 -0.000002157 38 1 -0.000012464 0.000014130 0.000007785 39 1 -0.000008065 -0.000001127 0.000007056 40 1 -0.000013746 -0.000005923 0.000001976 41 1 -0.000012364 0.000002977 -0.000013439 42 1 -0.000003133 -0.000019208 -0.000014887 43 1 0.000013948 -0.000010286 0.000000326 44 1 0.000006750 -0.000014178 0.000000489 45 1 0.000006076 0.000012183 -0.000003902 46 1 0.000035681 0.000007529 0.000008359 47 1 -0.000002892 -0.000006650 0.000017457 48 1 -0.000013632 0.000008251 -0.000018901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154578 RMS 0.000038547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127877 RMS 0.000025165 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.69D-06 DEPred=-2.81D-06 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 6.0087D-01 4.9617D-02 Trust test= 9.58D-01 RLast= 1.65D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00358 0.00515 0.00632 0.00719 Eigenvalues --- 0.00938 0.01075 0.01172 0.01458 0.01536 Eigenvalues --- 0.01580 0.01653 0.01662 0.01732 0.01748 Eigenvalues --- 0.01903 0.02014 0.02020 0.02085 0.02091 Eigenvalues --- 0.02109 0.02118 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02189 0.02196 0.02227 Eigenvalues --- 0.02228 0.02239 0.02324 0.02433 0.02446 Eigenvalues --- 0.02498 0.02884 0.03070 0.03774 0.04779 Eigenvalues --- 0.04891 0.05102 0.05461 0.05513 0.05617 Eigenvalues --- 0.05797 0.06680 0.07542 0.09367 0.12860 Eigenvalues --- 0.14699 0.15972 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16019 0.16056 0.16151 0.17010 Eigenvalues --- 0.17301 0.18617 0.19018 0.21896 0.22284 Eigenvalues --- 0.22557 0.23000 0.23166 0.23588 0.23915 Eigenvalues --- 0.24112 0.24364 0.24697 0.24897 0.24962 Eigenvalues --- 0.24999 0.25000 0.25014 0.25085 0.25479 Eigenvalues --- 0.25904 0.26760 0.27615 0.28127 0.28909 Eigenvalues --- 0.30090 0.31033 0.31833 0.32967 0.34418 Eigenvalues --- 0.34521 0.34597 0.34659 0.34791 0.35053 Eigenvalues --- 0.35240 0.35358 0.35429 0.35438 0.35534 Eigenvalues --- 0.35587 0.35622 0.35654 0.35870 0.36009 Eigenvalues --- 0.36033 0.38504 0.40646 0.41124 0.41789 Eigenvalues --- 0.42372 0.42432 0.43475 0.44699 0.45187 Eigenvalues --- 0.45739 0.46113 0.46527 0.46886 0.46906 Eigenvalues --- 0.47102 0.47563 0.47816 0.48394 0.50756 Eigenvalues --- 0.51519 0.52165 0.53678 0.54665 0.58865 Eigenvalues --- 0.61416 0.64576 1.25255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.31412824D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53472 -0.19519 -0.19686 -0.06965 -0.00903 RFO-DIIS coefs: -0.02594 -0.03805 Iteration 1 RMS(Cart)= 0.00225226 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33918 0.00002 -0.00052 0.00036 -0.00016 3.33902 R2 3.25861 0.00002 -0.00001 0.00012 0.00010 3.25871 R3 2.57375 0.00002 -0.00014 0.00015 0.00001 2.57376 R4 2.54895 -0.00006 0.00023 -0.00030 -0.00007 2.54888 R5 2.67462 -0.00002 0.00029 -0.00027 0.00002 2.67464 R6 1.84872 0.00001 0.00008 -0.00003 0.00005 1.84878 R7 2.57521 -0.00001 0.00017 -0.00012 0.00005 2.57526 R8 2.75566 -0.00003 0.00031 -0.00034 -0.00003 2.75563 R9 2.54610 0.00004 -0.00025 0.00025 -0.00000 2.54610 R10 2.45583 0.00001 0.00014 -0.00011 0.00003 2.45586 R11 2.61700 0.00005 -0.00011 0.00014 0.00002 2.61702 R12 2.50782 -0.00002 -0.00001 -0.00003 -0.00004 2.50778 R13 2.50883 -0.00005 0.00021 -0.00027 -0.00006 2.50877 R14 2.56797 0.00004 -0.00010 0.00012 0.00002 2.56798 R15 2.20027 0.00003 -0.00004 0.00003 -0.00001 2.20026 R16 2.97102 0.00008 -0.00015 0.00043 0.00028 2.97130 R17 2.93939 0.00002 -0.00009 0.00003 -0.00006 2.93933 R18 2.91456 0.00013 -0.00031 0.00068 0.00036 2.91492 R19 2.90981 0.00004 -0.00005 0.00023 0.00018 2.90999 R20 2.85812 0.00002 0.00012 0.00001 0.00013 2.85825 R21 2.06593 -0.00006 0.00010 -0.00019 -0.00010 2.06584 R22 2.06323 0.00000 0.00000 0.00002 0.00002 2.06325 R23 2.05819 -0.00003 0.00010 -0.00016 -0.00006 2.05814 R24 2.64251 0.00007 0.00005 0.00015 0.00019 2.64270 R25 2.64657 0.00005 -0.00020 0.00022 0.00001 2.64658 R26 2.06100 -0.00000 -0.00005 0.00001 -0.00004 2.06096 R27 2.06486 -0.00002 0.00005 -0.00009 -0.00003 2.06482 R28 2.06603 -0.00002 0.00003 -0.00007 -0.00004 2.06599 R29 2.62249 -0.00005 0.00005 -0.00015 -0.00010 2.62239 R30 2.63597 -0.00002 0.00013 -0.00011 0.00002 2.63599 R31 2.04675 -0.00001 0.00002 -0.00004 -0.00001 2.04674 R32 2.59813 -0.00003 0.00006 -0.00010 -0.00003 2.59810 R33 2.78591 0.00004 -0.00002 0.00015 0.00013 2.78605 R34 2.62593 0.00005 -0.00005 0.00015 0.00010 2.62603 R35 2.04653 0.00001 -0.00002 0.00005 0.00003 2.04655 R36 2.62424 0.00000 -0.00011 0.00006 -0.00005 2.62419 R37 2.04807 0.00002 -0.00004 0.00008 0.00004 2.04810 R38 2.04232 -0.00001 0.00005 -0.00004 0.00001 2.04233 R39 2.04064 0.00001 -0.00001 0.00004 0.00003 2.04066 R40 2.65893 0.00003 -0.00003 0.00005 0.00002 2.65896 R41 2.65774 0.00013 -0.00016 0.00039 0.00024 2.65798 R42 2.04310 -0.00001 0.00005 -0.00005 0.00000 2.04311 R43 2.62231 -0.00005 0.00001 -0.00014 -0.00013 2.62218 R44 2.04936 -0.00001 0.00005 -0.00002 0.00002 2.04938 R45 2.62431 -0.00007 0.00010 -0.00021 -0.00011 2.62419 R46 2.04705 -0.00003 0.00004 -0.00013 -0.00008 2.04696 R47 2.65788 0.00008 -0.00008 0.00022 0.00014 2.65802 R48 2.04920 0.00001 0.00001 0.00003 0.00004 2.04924 R49 2.65563 0.00003 -0.00007 0.00010 0.00003 2.65566 R50 2.04940 0.00002 -0.00001 0.00008 0.00007 2.04947 R51 2.70571 -0.00006 0.00010 -0.00018 -0.00008 2.70563 A1 1.55743 0.00002 0.00016 -0.00004 0.00012 1.55755 A2 1.87677 -0.00002 -0.00009 -0.00016 -0.00024 1.87653 A3 2.10061 0.00001 0.00039 -0.00025 0.00014 2.10075 A4 1.90631 0.00005 -0.00015 0.00036 0.00021 1.90652 A5 2.27602 -0.00006 -0.00022 -0.00009 -0.00031 2.27571 A6 1.96301 0.00001 -0.00001 0.00012 0.00011 1.96312 A7 1.79262 -0.00004 0.00034 -0.00041 -0.00007 1.79256 A8 1.79275 0.00002 0.00030 -0.00003 0.00027 1.79302 A9 1.87059 -0.00002 0.00000 -0.00003 -0.00003 1.87057 A10 1.90415 -0.00001 0.00011 -0.00051 -0.00041 1.90375 A11 1.93060 0.00002 -0.00003 0.00019 0.00016 1.93075 A12 1.91949 0.00000 0.00038 -0.00030 0.00008 1.91957 A13 1.90976 0.00002 -0.00012 0.00031 0.00019 1.90995 A14 1.92841 -0.00001 -0.00032 0.00033 0.00001 1.92842 A15 1.94486 0.00000 -0.00012 0.00020 0.00008 1.94494 A16 1.97905 -0.00000 0.00031 -0.00022 0.00009 1.97914 A17 1.85210 -0.00000 0.00017 -0.00020 -0.00004 1.85206 A18 1.91806 0.00000 0.00005 0.00003 0.00008 1.91814 A19 1.89588 0.00000 -0.00026 0.00027 0.00001 1.89589 A20 1.86950 -0.00001 -0.00017 -0.00007 -0.00024 1.86926 A21 1.95477 -0.00002 0.00023 -0.00045 -0.00022 1.95455 A22 1.88931 0.00000 0.00008 -0.00004 0.00004 1.88934 A23 1.87354 0.00000 -0.00030 0.00016 -0.00014 1.87340 A24 1.89599 0.00002 0.00016 0.00011 0.00026 1.89626 A25 1.94228 0.00000 -0.00020 0.00015 -0.00005 1.94223 A26 1.90685 -0.00000 0.00005 0.00007 0.00012 1.90696 A27 2.14593 0.00004 -0.00043 0.00041 -0.00002 2.14591 A28 2.10955 -0.00001 0.00026 -0.00019 0.00007 2.10962 A29 2.02769 -0.00003 0.00018 -0.00022 -0.00004 2.02765 A30 1.92737 0.00002 -0.00006 0.00007 0.00001 1.92738 A31 1.93242 -0.00000 0.00000 0.00001 0.00001 1.93243 A32 1.91825 -0.00001 0.00007 -0.00010 -0.00003 1.91822 A33 1.89934 -0.00000 -0.00003 0.00005 0.00002 1.89936 A34 1.89580 0.00000 -0.00000 0.00005 0.00005 1.89585 A35 1.88982 -0.00000 0.00003 -0.00008 -0.00006 1.88977 A36 1.97871 -0.00002 -0.00001 -0.00010 -0.00012 1.97859 A37 2.10667 0.00003 0.00007 0.00014 0.00021 2.10689 A38 2.19720 -0.00001 -0.00007 -0.00002 -0.00009 2.19711 A39 2.08108 0.00004 -0.00011 0.00023 0.00012 2.08119 A40 2.04065 -0.00005 0.00024 -0.00034 -0.00010 2.04055 A41 2.16146 0.00001 -0.00013 0.00011 -0.00001 2.16145 A42 2.13324 0.00002 -0.00008 0.00012 0.00004 2.13328 A43 2.05871 -0.00001 0.00013 -0.00019 -0.00006 2.05865 A44 2.09121 -0.00001 -0.00005 0.00007 0.00002 2.09123 A45 1.99853 -0.00000 0.00002 -0.00003 -0.00001 1.99852 A46 2.07650 0.00006 -0.00007 0.00028 0.00021 2.07671 A47 2.20814 -0.00006 0.00005 -0.00026 -0.00020 2.20794 A48 2.04647 0.00001 -0.00005 0.00006 0.00001 2.04648 A49 2.11168 0.00001 -0.00001 0.00007 0.00007 2.11174 A50 2.12504 -0.00001 0.00006 -0.00014 -0.00008 2.12496 A51 2.06761 -0.00000 -0.00006 0.00004 -0.00002 2.06759 A52 2.12089 0.00001 -0.00007 0.00011 0.00004 2.12093 A53 2.09469 -0.00001 0.00013 -0.00015 -0.00002 2.09466 A54 1.92966 -0.00004 -0.00008 -0.00022 -0.00030 1.92936 A55 2.14377 0.00001 0.00011 0.00001 0.00012 2.14388 A56 2.20974 0.00003 -0.00003 0.00022 0.00019 2.20992 A57 1.92707 -0.00000 -0.00015 0.00005 -0.00010 1.92696 A58 2.10469 0.00001 0.00005 0.00006 0.00011 2.10480 A59 2.25142 -0.00001 0.00011 -0.00011 -0.00001 2.25141 A60 2.06878 0.00000 -0.00012 0.00008 -0.00004 2.06875 A61 2.08451 -0.00000 -0.00002 0.00004 0.00001 2.08452 A62 2.12989 -0.00000 0.00014 -0.00012 0.00002 2.12992 A63 2.12519 -0.00008 0.00014 -0.00040 -0.00026 2.12493 A64 2.08840 0.00005 -0.00005 0.00022 0.00018 2.08857 A65 2.06959 0.00003 -0.00009 0.00018 0.00009 2.06968 A66 2.00341 0.00002 -0.00041 0.00029 -0.00013 2.00328 A67 2.12318 -0.00002 0.00023 -0.00026 -0.00004 2.12315 A68 2.15658 0.00001 0.00019 -0.00003 0.00016 2.15674 A69 2.11124 -0.00002 0.00004 -0.00009 -0.00005 2.11119 A70 2.10023 0.00002 -0.00001 0.00008 0.00007 2.10030 A71 2.07170 -0.00000 -0.00003 0.00002 -0.00002 2.07168 A72 2.11107 -0.00001 0.00003 -0.00008 -0.00005 2.11102 A73 2.07467 0.00002 0.00000 0.00007 0.00007 2.07474 A74 2.09745 -0.00001 -0.00003 0.00001 -0.00002 2.09743 A75 2.09290 -0.00002 0.00009 -0.00013 -0.00004 2.09286 A76 2.09833 -0.00001 -0.00001 -0.00005 -0.00005 2.09828 A77 2.09195 0.00003 -0.00009 0.00018 0.00009 2.09204 A78 2.09296 -0.00003 0.00009 -0.00016 -0.00007 2.09289 A79 2.09876 0.00000 -0.00004 0.00000 -0.00003 2.09873 A80 2.09146 0.00003 -0.00005 0.00015 0.00010 2.09156 A81 2.08861 0.00006 -0.00016 0.00028 0.00012 2.08873 A82 2.09643 -0.00003 0.00010 -0.00019 -0.00008 2.09635 A83 2.09815 -0.00002 0.00005 -0.00009 -0.00004 2.09811 A84 3.14087 0.00002 -0.00016 0.00165 0.00149 3.14236 A85 3.14174 -0.00004 0.00039 -0.00270 -0.00231 3.13943 D1 0.00671 -0.00001 0.00014 -0.00055 -0.00042 0.00629 D2 3.11301 -0.00000 -0.00018 0.00005 -0.00014 3.11288 D3 -0.00379 0.00000 0.00014 0.00008 0.00021 -0.00358 D4 3.13277 0.00001 0.00014 0.00038 0.00051 3.13328 D5 -2.79356 0.00001 -0.00247 0.00096 -0.00150 -2.79506 D6 -0.71583 -0.00000 -0.00196 0.00031 -0.00165 -0.71748 D7 1.40889 -0.00001 -0.00230 0.00050 -0.00181 1.40709 D8 3.11894 -0.00001 0.00110 -0.00017 0.00093 3.11988 D9 -0.00083 -0.00003 -0.00004 -0.00110 -0.00114 -0.00197 D10 -0.99216 -0.00001 0.00206 -0.00001 0.00205 -0.99012 D11 1.09769 0.00001 0.00244 -0.00017 0.00226 1.09995 D12 -3.12908 0.00000 0.00237 -0.00002 0.00234 -3.12673 D13 2.12238 0.00002 0.00348 0.00115 0.00462 2.12700 D14 -2.07096 0.00004 0.00386 0.00098 0.00484 -2.06612 D15 -0.01454 0.00003 0.00379 0.00113 0.00492 -0.00962 D16 -0.00392 0.00002 0.00017 0.00058 0.00074 -0.00317 D17 -3.13828 0.00000 -0.00015 0.00026 0.00011 -3.13817 D18 -3.12079 -0.00001 -0.00114 -0.00047 -0.00161 -3.12240 D19 0.02803 -0.00002 -0.00146 -0.00078 -0.00225 0.02579 D20 -0.00764 0.00001 -0.00037 0.00087 0.00050 -0.00715 D21 -3.11178 0.00001 -0.00004 0.00023 0.00019 -3.11159 D22 0.00472 -0.00001 0.00049 -0.00082 -0.00033 0.00438 D23 -3.13348 -0.00001 0.00002 -0.00035 -0.00034 -3.13381 D24 0.00538 0.00003 -0.00010 0.00131 0.00121 0.00659 D25 -3.14054 0.00001 0.00009 0.00035 0.00044 -3.14010 D26 0.00669 0.00000 -0.00021 0.00021 0.00000 0.00669 D27 3.14072 0.00002 0.00013 0.00053 0.00066 3.14138 D28 -0.00766 -0.00002 0.00020 -0.00099 -0.00079 -0.00845 D29 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D30 -0.92160 -0.00002 -0.00090 -0.00011 -0.00101 -0.92261 D31 1.25345 -0.00002 -0.00069 -0.00007 -0.00077 1.25268 D32 -2.98235 -0.00002 -0.00063 -0.00041 -0.00104 -2.98340 D33 -2.98941 0.00000 -0.00124 0.00069 -0.00055 -2.98996 D34 -0.81437 0.00001 -0.00103 0.00072 -0.00031 -0.81467 D35 1.23302 -0.00000 -0.00096 0.00038 -0.00058 1.23244 D36 1.17249 0.00000 -0.00100 0.00028 -0.00073 1.17177 D37 -2.93564 0.00001 -0.00080 0.00031 -0.00049 -2.93613 D38 -0.88826 -0.00000 -0.00073 -0.00003 -0.00076 -0.88902 D39 1.14919 0.00002 -0.00028 0.00036 0.00007 1.14926 D40 -0.93674 0.00002 -0.00062 0.00061 -0.00001 -0.93675 D41 -3.03672 0.00001 -0.00065 0.00036 -0.00029 -3.03701 D42 -3.08697 -0.00000 -0.00000 -0.00015 -0.00015 -3.08712 D43 1.11029 -0.00001 -0.00033 0.00010 -0.00024 1.11005 D44 -0.98969 -0.00002 -0.00037 -0.00015 -0.00052 -0.99021 D45 -0.97686 0.00001 -0.00011 0.00025 0.00014 -0.97672 D46 -3.06279 0.00001 -0.00045 0.00050 0.00006 -3.06273 D47 1.12042 0.00000 -0.00048 0.00025 -0.00023 1.12019 D48 -3.10128 0.00002 -0.00054 0.00080 0.00027 -3.10102 D49 0.04579 0.00001 -0.00052 0.00022 -0.00030 0.04549 D50 1.12499 0.00002 -0.00045 0.00054 0.00009 1.12508 D51 -2.01112 0.00001 -0.00043 -0.00004 -0.00048 -2.01160 D52 -0.99090 0.00001 -0.00064 0.00050 -0.00014 -0.99104 D53 2.15617 0.00000 -0.00062 -0.00008 -0.00070 2.15547 D54 1.12737 0.00000 0.00036 0.00042 0.00079 1.12815 D55 -0.97749 -0.00000 0.00045 0.00030 0.00075 -0.97674 D56 -3.06454 0.00001 0.00036 0.00047 0.00083 -3.06370 D57 -1.08151 -0.00000 0.00002 0.00054 0.00055 -1.08095 D58 3.09683 -0.00000 0.00010 0.00042 0.00051 3.09734 D59 1.00977 0.00000 0.00002 0.00058 0.00060 1.01037 D60 -3.12159 0.00000 0.00034 0.00045 0.00080 -3.12079 D61 1.05675 -0.00000 0.00042 0.00033 0.00076 1.05750 D62 -1.03031 0.00001 0.00034 0.00050 0.00084 -1.02946 D63 1.96332 -0.00000 -0.00039 -0.00021 -0.00059 1.96272 D64 -1.21826 0.00000 -0.00074 0.00047 -0.00027 -1.21853 D65 -2.13040 -0.00000 -0.00027 -0.00009 -0.00036 -2.13076 D66 0.97121 0.00000 -0.00063 0.00059 -0.00004 0.97117 D67 -0.07388 0.00000 -0.00065 0.00021 -0.00044 -0.07432 D68 3.02773 0.00001 -0.00101 0.00089 -0.00012 3.02761 D69 -0.00047 0.00000 -0.00012 -0.00022 -0.00033 -0.00081 D70 -3.14120 -0.00001 -0.00014 -0.00021 -0.00035 -3.14155 D71 3.13588 0.00001 -0.00013 0.00034 0.00021 3.13609 D72 -0.00484 0.00001 -0.00015 0.00034 0.00019 -0.00465 D73 3.14083 0.00001 0.00005 0.00029 0.00034 3.14117 D74 0.00689 0.00001 0.00016 0.00013 0.00029 0.00718 D75 0.00436 -0.00001 0.00007 -0.00026 -0.00019 0.00417 D76 -3.12958 -0.00000 0.00017 -0.00042 -0.00024 -3.12982 D77 -3.13882 -0.00001 0.00010 -0.00019 -0.00009 -3.13892 D78 0.00292 -0.00001 0.00002 -0.00011 -0.00009 0.00283 D79 0.00192 -0.00000 0.00012 -0.00019 -0.00008 0.00184 D80 -3.13952 0.00000 0.00004 -0.00011 -0.00007 -3.13959 D81 -0.00107 0.00000 0.00004 0.00004 0.00008 -0.00100 D82 -3.14142 0.00000 -0.00002 0.00005 0.00003 -3.14139 D83 3.13272 0.00000 -0.00006 0.00020 0.00013 3.13285 D84 -0.00763 0.00000 -0.00013 0.00021 0.00009 -0.00754 D85 0.00047 0.00000 -0.00037 0.00039 0.00001 0.00048 D86 -3.13555 -0.00000 -0.00038 0.00005 -0.00032 -3.13587 D87 3.13836 -0.00000 0.00014 -0.00012 0.00001 3.13837 D88 0.00235 -0.00001 0.00014 -0.00046 -0.00032 0.00202 D89 -3.05363 -0.00002 -0.00154 -0.00150 -0.00304 -3.05668 D90 0.08861 -0.00002 -0.00149 -0.00144 -0.00293 0.08568 D91 0.09181 -0.00002 -0.00207 -0.00097 -0.00304 0.08876 D92 -3.04913 -0.00002 -0.00203 -0.00091 -0.00294 -3.05207 D93 -3.14136 -0.00000 0.00012 -0.00009 0.00003 -3.14134 D94 0.00173 -0.00000 0.00001 -0.00005 -0.00005 0.00168 D95 0.00008 -0.00000 0.00019 -0.00017 0.00002 0.00010 D96 -3.14001 -0.00000 0.00008 -0.00013 -0.00005 -3.14007 D97 3.14098 0.00000 -0.00019 0.00017 -0.00003 3.14095 D98 -0.00213 0.00000 -0.00008 0.00013 0.00005 -0.00208 D99 -0.00184 0.00000 -0.00013 0.00015 0.00002 -0.00182 D100 3.13824 0.00000 -0.00002 0.00011 0.00009 3.13833 D101 -3.13681 -0.00000 -0.00008 -0.00008 -0.00016 -3.13697 D102 0.01138 -0.00001 -0.00017 -0.00022 -0.00040 0.01098 D103 0.00414 -0.00000 -0.00013 -0.00014 -0.00027 0.00387 D104 -3.13086 -0.00001 -0.00022 -0.00028 -0.00050 -3.13136 D105 3.13774 0.00000 0.00006 0.00007 0.00014 3.13788 D106 -0.00183 0.00000 0.00005 0.00004 0.00010 -0.00174 D107 -0.00322 0.00000 0.00011 0.00013 0.00024 -0.00298 D108 3.14039 0.00000 0.00010 0.00010 0.00020 3.14059 D109 -0.00228 0.00000 0.00006 0.00003 0.00009 -0.00219 D110 -3.14064 -0.00000 -0.00001 0.00000 -0.00001 -3.14065 D111 3.13282 0.00000 0.00016 0.00017 0.00032 3.13315 D112 -0.00553 0.00000 0.00008 0.00014 0.00022 -0.00531 D113 0.00046 -0.00000 -0.00003 -0.00001 -0.00004 0.00042 D114 -3.13998 -0.00000 -0.00004 -0.00003 -0.00007 -3.14005 D115 3.14001 0.00000 -0.00002 0.00002 0.00000 3.14001 D116 -0.00043 -0.00000 -0.00003 0.00000 -0.00003 -0.00046 D117 -0.00056 0.00000 0.00002 0.00010 0.00012 -0.00044 D118 -3.14104 0.00000 -0.00002 0.00007 0.00005 -3.14099 D119 3.13781 0.00000 0.00010 0.00012 0.00022 3.13802 D120 -0.00267 0.00000 0.00005 0.00009 0.00015 -0.00252 D121 0.00147 -0.00000 -0.00004 -0.00010 -0.00014 0.00132 D122 -3.14125 -0.00000 0.00000 -0.00008 -0.00007 -3.14132 D123 -3.14128 -0.00000 -0.00003 -0.00009 -0.00011 -3.14139 D124 -0.00081 -0.00000 0.00002 -0.00006 -0.00004 -0.00085 Item Value Threshold Converged? Maximum Force 0.000128 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.012502 0.000006 NO RMS Displacement 0.002252 0.000004 NO Predicted change in Energy=-6.261216D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761479 -1.780058 2.576608 2 9 0 -3.575591 -1.125547 1.749887 3 9 0 -7.051216 -1.127287 -1.409607 4 8 0 -0.881860 0.263982 -1.285312 5 7 0 -2.114919 2.065268 0.701232 6 7 0 1.549924 -1.023788 0.244502 7 7 0 -1.792255 2.767165 -0.421428 8 7 0 -3.442961 3.817216 0.715232 9 7 0 8.659503 1.015992 -1.651941 10 6 0 -1.571881 -0.220972 -0.148682 11 6 0 -0.893935 -1.579019 0.261633 12 6 0 -1.436438 0.811243 1.006972 13 6 0 -3.057883 -0.468737 -0.479954 14 6 0 -0.816975 -2.552063 -0.929395 15 6 0 0.478288 -1.404535 0.873423 16 6 0 -3.986646 -0.904626 0.470353 17 6 0 -3.548220 -0.268433 -1.776439 18 6 0 2.664004 -0.994258 1.066579 19 6 0 -5.326949 -1.133312 0.192808 20 6 0 -4.886002 -0.484236 -2.107400 21 6 0 -3.099777 2.707917 1.358788 22 6 0 2.423911 -1.372920 2.366269 23 6 0 -5.753322 -0.913252 -1.111367 24 6 0 3.958336 -0.571976 0.500914 25 6 0 -2.620165 3.802831 -0.366183 26 6 0 5.145599 -0.616294 1.254742 27 6 0 4.020588 -0.109817 -0.826071 28 6 0 6.354205 -0.209669 0.707610 29 6 0 5.224682 0.298661 -1.384362 30 6 0 6.403010 0.252519 -0.619954 31 6 0 7.647899 0.672435 -1.189037 32 1 0 -1.535170 -2.018174 1.030420 33 1 0 -0.376964 1.024652 1.162056 34 1 0 -1.864786 0.427576 1.931903 35 1 0 -0.165743 -2.151233 -1.707003 36 1 0 -1.809233 -2.722757 -1.353877 37 1 0 -0.415336 -3.513733 -0.599046 38 1 0 -1.066152 1.222266 -1.355010 39 1 0 -2.850968 0.058481 -2.538045 40 1 0 -6.007090 -1.469260 0.965733 41 1 0 -5.253171 -0.325760 -3.114732 42 1 0 -3.522123 2.342535 2.284075 43 1 0 3.113077 -1.430478 3.195644 44 1 0 -2.622151 4.568833 -1.129175 45 1 0 5.131943 -0.976633 2.277522 46 1 0 3.109554 -0.074631 -1.410977 47 1 0 7.262161 -0.249696 1.299183 48 1 0 5.259317 0.654394 -2.408307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463410 0.000000 3 F 8.795124 4.697060 0.000000 4 O 4.668307 4.289453 6.325506 0.000000 5 N 5.155311 3.662586 6.246204 2.951512 0.000000 6 N 2.575327 5.342980 8.759360 3.148373 4.814763 7 N 6.015564 4.800843 6.618151 2.800185 1.362768 8 N 7.243722 5.051634 6.479395 4.815277 2.198457 9 N 9.384951 12.878515 15.858091 9.577972 11.078203 10 C 3.911844 2.904768 5.695125 1.415358 2.498827 11 C 2.853054 3.100293 6.396031 2.406209 3.868447 12 C 3.742919 2.979774 6.412759 2.421078 1.458215 13 C 5.064549 2.381515 4.152668 2.433219 2.950519 14 C 3.921679 4.101641 6.412982 2.839190 5.065901 15 C 1.766933 4.156916 7.872897 3.048621 4.335194 16 C 5.267578 1.361976 3.602140 3.753358 3.518087 17 C 6.309321 3.629100 3.625352 2.762996 3.693151 18 C 2.552895 6.278271 10.026698 4.437084 5.686149 19 C 6.570368 2.343461 2.353904 4.888362 4.561419 20 C 7.450713 4.123969 2.364018 4.155577 4.697583 21 C 6.044361 3.882628 6.163332 4.228858 1.347339 22 C 1.724437 6.036153 10.202725 5.190531 5.932492 23 C 7.536255 3.601993 1.348809 5.014707 5.039353 24 C 3.998483 7.656790 11.187881 5.226560 6.624169 25 C 7.159901 5.447889 6.710365 4.048451 2.100898 26 C 4.724636 8.750066 12.494885 6.599774 7.759657 27 C 4.998972 8.085122 11.133760 4.938079 6.686412 28 C 6.102284 10.026266 13.602571 7.520420 8.769347 29 C 6.319061 9.449692 12.358464 6.107443 7.832008 30 C 6.795311 10.348317 13.547826 7.315200 8.808332 31 C 8.222991 11.740389 14.810524 8.540075 10.041201 32 H 2.778847 2.340456 6.097063 3.316273 4.137508 33 H 3.341169 3.898733 7.469266 2.612116 2.077433 34 H 3.490926 2.317795 6.362573 3.367994 2.063771 35 H 4.398503 4.962780 6.967542 2.554195 5.232377 36 H 4.790194 3.912090 5.479690 3.128152 5.219397 37 H 3.804642 4.605228 7.098382 3.867782 5.975329 38 H 5.273690 4.631403 6.429959 0.978330 2.457376 39 H 6.526076 4.507035 4.507938 2.342852 3.880964 40 H 6.964556 2.577833 2.617132 5.859976 5.264204 41 H 8.407279 5.207538 2.604393 4.775242 5.488827 42 H 5.952360 3.509388 6.175552 4.902233 2.135998 43 H 2.456711 6.849925 11.163024 6.237763 6.765669 44 H 8.092602 6.451667 7.220876 4.645938 3.142533 45 H 4.453752 8.724776 12.729767 7.099207 8.015913 46 H 4.931812 7.469045 10.215152 4.007722 6.027911 47 H 6.799463 10.882423 14.593850 8.559706 9.677099 48 H 7.141883 9.925440 12.478822 6.255205 8.126449 6 7 8 9 10 6 N 0.000000 7 N 5.097543 0.000000 8 N 6.970352 2.262617 0.000000 9 N 7.635661 10.668646 12.645948 0.000000 10 C 3.247271 3.008640 4.533680 10.414945 0.000000 11 C 2.506196 4.490308 5.985202 10.082858 1.572343 12 C 3.587068 2.447971 3.625896 10.442211 1.555426 13 C 4.697318 3.475097 4.466112 11.869082 1.542508 14 C 3.052191 5.431702 7.082960 10.151686 2.571650 15 C 1.299583 4.922914 6.532067 8.897680 2.578509 16 C 5.542455 4.369516 4.759344 12.966032 2.584894 17 C 5.535868 3.759564 4.786652 12.275738 2.560813 18 C 1.384867 6.018365 7.782593 6.883129 4.474098 19 C 6.877939 5.299534 5.322600 14.270369 3.879371 20 C 6.873406 4.794307 5.343418 13.635939 3.858664 21 C 6.065226 2.209591 1.327586 12.255928 3.631160 22 C 2.321130 6.533576 8.005225 7.793300 4.859868 23 C 7.428863 5.450829 5.572394 14.551417 4.346317 24 C 2.463804 6.713410 8.607563 5.409011 5.579290 25 C 6.407716 1.327061 1.358918 11.689763 4.163796 26 C 3.757062 7.898807 9.680415 4.843624 6.873893 27 C 2.843528 6.498454 8.573318 4.844485 5.634440 28 C 4.894729 8.746489 10.592465 3.519108 7.972214 29 C 4.231538 7.500544 9.587312 3.519113 6.927495 30 C 5.092021 8.574685 10.556179 2.596084 8.002822 31 C 6.489800 9.700187 11.684308 1.164326 9.321204 32 H 3.335307 5.007337 6.147422 10.969621 2.149783 33 H 2.958193 2.747148 4.171139 9.464480 2.167358 34 H 4.076031 3.319202 3.931995 11.133321 2.198919 35 H 2.832493 5.337497 7.227017 9.376530 2.851578 36 H 4.089652 5.568572 7.051350 11.120321 2.787070 37 H 3.282324 6.432505 8.039692 10.197044 3.518906 38 H 3.800928 1.945639 4.082755 9.732373 1.947800 39 H 5.318056 3.596930 5.006233 11.584168 2.724557 40 H 7.604412 6.134847 5.880845 15.104226 4.740383 41 H 7.619304 5.366378 5.925348 14.053560 4.728671 42 H 6.420097 3.239213 2.154581 12.870274 4.036498 43 H 3.364236 7.400385 8.756276 7.761903 5.881858 44 H 7.111301 2.106096 2.154181 11.839413 5.000667 45 H 4.119012 8.321351 9.947397 5.644016 7.169292 46 H 2.464539 5.751760 7.912186 5.661224 4.850838 47 H 5.860139 9.697650 11.466491 3.501952 8.951952 48 H 4.859351 7.624707 9.771877 3.502015 7.248271 11 12 13 14 15 11 C 0.000000 12 C 2.561873 0.000000 13 C 2.542705 2.545267 0.000000 14 C 1.539898 3.930023 3.092557 0.000000 15 C 1.512523 2.931498 3.900237 2.498936 0.000000 16 C 3.172260 3.120212 1.398457 3.836685 4.510876 17 C 3.593968 3.656870 1.400509 3.659528 4.952299 18 C 3.694430 4.480738 5.950456 4.304403 2.232262 19 C 4.455896 4.424955 2.458237 4.859224 5.851288 20 C 4.769431 4.824632 2.447619 4.713871 6.205470 21 C 4.944422 2.547124 3.670675 6.173682 5.472695 22 C 3.934472 4.639025 6.242483 4.770233 2.452558 23 C 5.093331 5.108496 2.803867 5.204453 6.558484 24 C 4.961444 5.592225 7.085202 5.363779 3.597590 25 C 5.686681 3.498051 4.295443 6.629734 6.184957 26 C 6.195891 6.739619 8.386182 6.638520 4.748739 27 C 5.243490 5.829883 7.096011 5.420080 4.136722 28 C 7.389827 7.862951 9.490249 7.719613 5.998467 29 C 6.608513 7.095896 8.367062 6.695912 5.525100 30 C 7.574769 8.025958 9.489378 7.751749 6.330745 31 C 8.951894 9.347026 10.789756 9.061947 7.744086 32 H 1.093194 2.831237 2.645873 2.154464 2.110737 33 H 2.803056 1.091824 3.480479 4.166614 2.591469 34 H 2.785459 1.089119 2.836180 4.261829 3.157057 35 H 2.175597 4.213857 3.563834 1.090615 2.762414 36 H 2.180776 4.266350 2.720932 1.092656 3.454176 37 H 2.170931 4.725184 4.033514 1.093276 2.723132 38 H 3.238888 2.425904 2.755396 3.806415 3.775088 39 H 3.788085 3.890333 2.134599 3.679649 4.986228 40 H 5.162573 5.108156 3.433494 5.630388 6.486358 41 H 5.654507 5.731376 3.432461 5.423279 7.065321 42 H 5.135779 2.885468 3.969713 6.449907 5.659837 43 H 4.968564 5.523919 7.246772 5.806825 3.512193 44 H 6.535838 4.482022 5.097888 7.348860 7.021698 45 H 6.382623 6.924914 8.656494 6.939448 4.879662 46 H 4.592247 5.224681 6.249752 4.667678 3.729703 47 H 8.328596 8.767931 10.474570 8.691370 6.894626 48 H 7.069599 7.518103 8.611375 7.027793 6.153632 16 17 18 19 20 16 C 0.000000 17 C 2.375928 0.000000 18 C 6.677923 6.870320 0.000000 19 C 1.387711 2.791026 8.039785 0.000000 20 C 2.762314 1.394908 8.205904 2.430368 0.000000 21 C 3.824437 4.346194 6.856578 4.590734 5.039335 22 C 6.701420 7.351753 1.374855 8.053395 8.616166 23 C 2.371299 2.391775 8.694906 1.389637 1.388661 24 C 7.952001 7.850278 1.474312 9.307338 9.221351 25 C 4.972646 4.407414 7.279239 5.657265 5.152165 26 C 9.170403 9.213661 2.517255 10.538940 10.580853 27 C 8.150352 7.629890 2.490919 9.458441 9.006073 28 C 10.366892 10.209406 3.789726 11.728917 11.590597 29 C 9.472931 8.799950 3.773038 10.764521 10.166693 30 C 10.510599 10.031740 4.287075 11.839469 11.410394 31 C 11.857627 11.250926 5.718817 13.172581 12.620616 32 H 2.750164 3.872006 4.322357 3.982733 4.840141 33 H 4.150948 4.512614 3.651383 5.486219 5.770400 34 H 2.900548 4.131608 4.824971 4.177008 5.125926 35 H 4.571018 3.871810 4.127810 5.593164 5.021956 36 H 3.372616 3.037489 5.371794 4.158472 3.878824 37 H 4.550308 4.661887 4.313281 5.515195 5.607123 38 H 4.047827 2.925824 4.969018 5.108706 4.250823 39 H 3.356754 1.083087 6.672068 3.874069 2.149736 40 H 2.155553 3.873956 8.684680 1.082990 3.416322 41 H 3.846038 2.168219 8.978414 3.405496 1.083810 42 H 3.748256 4.827588 7.133348 4.439854 5.397764 43 H 7.622978 8.393142 2.219206 8.963223 9.643802 44 H 5.863368 4.967464 7.982027 6.448103 5.622763 45 H 9.296220 9.606320 2.749076 10.665786 10.946654 46 H 7.388121 6.670613 2.680020 8.652601 8.036274 47 H 11.298299 11.239402 4.663853 12.668486 12.618942 48 H 9.808418 8.878264 4.639885 11.046751 10.213449 21 22 23 24 25 21 C 0.000000 22 C 6.941137 0.000000 23 C 5.124045 8.897887 0.000000 24 C 7.830109 2.544705 9.850494 0.000000 25 C 2.098663 7.726409 5.710815 7.947797 0.000000 26 C 8.890862 3.035714 11.156753 1.407059 9.080923 27 C 7.963218 3.786270 9.811026 1.406540 7.721394 28 C 9.915348 4.421710 12.263602 2.431908 9.889009 29 C 9.089885 4.970486 11.048069 2.432263 8.652024 30 C 10.012360 5.233814 12.221985 2.812928 9.699835 31 C 11.231524 6.641817 13.494931 4.244686 10.766133 32 H 4.989164 4.227903 4.858077 5.705302 6.083734 33 H 3.207148 3.878580 6.150541 4.667028 3.884037 34 H 2.655865 4.671550 5.116642 6.079111 4.152606 35 H 6.451276 4.889133 5.753992 4.937305 6.578211 36 H 6.206148 5.794917 4.346142 6.428917 6.649545 37 H 7.053245 4.630065 5.959787 5.384502 7.645103 38 H 3.702363 5.723937 5.156488 5.648826 3.170497 39 H 4.718763 7.343402 3.376883 7.483272 4.334791 40 H 5.104485 8.547079 2.165153 10.016531 6.406262 41 H 5.818306 9.490812 2.146804 9.898757 5.615381 42 H 1.080757 7.011895 5.206479 8.223825 3.157508 43 H 7.687646 1.079873 9.870709 2.951789 8.540737 44 H 3.143420 8.543144 6.313305 8.508109 1.081166 45 H 9.065385 2.738313 11.400771 2.167357 9.483018 46 H 7.346425 4.052560 8.907504 2.150141 6.996856 47 H 10.775936 5.080253 13.253448 3.414141 10.810033 48 H 9.395872 5.911524 11.199009 3.414689 8.727495 26 27 28 29 30 26 C 0.000000 27 C 2.419080 0.000000 28 C 1.387598 2.794264 0.000000 29 C 2.794327 1.388663 2.431165 0.000000 30 C 2.418761 2.418616 1.406565 1.405313 0.000000 31 C 3.727517 3.728410 2.459475 2.459642 1.431759 32 H 6.829953 6.160749 8.100440 7.542844 8.419885 33 H 5.761943 4.957634 6.858477 6.195945 7.052644 34 H 7.119951 6.521721 8.334074 7.827821 8.654425 35 H 6.272027 4.740126 7.218708 5.929819 7.078715 36 H 7.720866 6.410371 8.786755 7.655446 8.765378 37 H 6.538783 5.596035 7.645318 6.852800 7.789411 38 H 6.984050 5.284804 7.833680 6.358341 7.567635 39 H 8.876127 7.083605 9.764291 8.161176 9.452662 40 H 11.188992 10.276818 12.427985 11.610392 12.628915 41 H 11.283223 9.554435 12.221087 10.638115 11.934189 42 H 9.216485 8.519362 10.321862 9.702651 10.550346 43 H 2.925943 4.329193 4.264458 5.331533 5.311772 44 H 9.638804 8.130660 10.333578 8.937130 10.017155 45 H 1.084486 3.408632 2.132319 3.878707 3.394377 46 H 3.397784 1.083207 3.877422 2.147981 3.402880 47 H 2.148536 3.878668 1.084410 3.413712 2.161816 48 H 3.878854 2.149870 3.413843 1.084532 2.160496 31 32 33 34 35 31 C 0.000000 32 H 9.823142 0.000000 33 H 8.369594 3.258460 0.000000 34 H 10.014559 2.627359 1.778421 0.000000 35 H 8.324325 3.063743 4.285132 4.772698 0.000000 36 H 10.049470 2.501284 4.735440 4.552366 1.775499 37 H 9.104276 2.479089 4.868254 4.903114 1.773773 38 H 8.732957 4.051014 2.617184 3.474644 3.509292 39 H 10.602969 4.333332 4.554660 4.592301 3.575458 40 H 13.988874 4.505948 6.160882 4.657269 6.459872 41 H 13.082137 5.819801 6.625098 6.125128 5.585336 42 H 11.816138 4.953324 3.589954 2.556923 6.883890 43 H 6.649231 5.161374 4.726894 5.461550 5.941893 44 H 10.984509 7.016698 4.780358 5.205171 7.178239 45 H 4.589825 6.862249 5.966361 7.144612 6.732132 46 H 4.604773 5.595644 4.470428 6.014243 3.889406 47 H 2.681484 8.977348 7.745902 9.173887 8.235700 48 H 2.681840 8.070472 6.682233 8.345162 6.147735 36 37 38 39 40 36 H 0.000000 37 H 1.771542 0.000000 38 H 4.014396 4.839910 0.000000 39 H 3.197303 4.738431 2.437116 0.000000 40 H 4.957202 6.155982 6.086299 4.956971 0.000000 41 H 4.550485 6.316367 4.798347 2.500158 4.304205 42 H 6.467292 7.229134 4.530975 5.377750 4.737390 43 H 6.826219 5.584741 6.723947 8.406070 9.388901 44 H 7.340206 8.395174 3.697519 4.730809 7.232221 45 H 8.025954 6.744171 7.513111 9.380193 11.226822 46 H 5.586618 4.991142 4.372825 6.067604 9.524019 47 H 9.769594 8.555769 8.864097 10.821029 13.329350 48 H 7.904517 7.269691 6.437661 8.133183 11.950983 41 42 43 44 45 41 H 0.000000 42 H 6.266054 0.000000 43 H 10.537331 7.687162 0.000000 44 H 5.900996 4.173323 9.358880 0.000000 45 H 11.719669 9.268753 2.263790 10.123426 0.000000 46 H 8.538209 7.967134 4.802008 7.381979 4.302173 47 H 13.271096 11.135101 4.712294 11.261207 2.454265 48 H 10.581689 10.098612 6.352740 8.892500 4.963212 46 47 48 46 H 0.000000 47 H 4.961831 0.000000 48 H 2.479441 4.309785 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691947 0.0621871 0.0589592 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.9668730907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000001 -0.000044 -0.000113 Rot= 1.000000 -0.000059 0.000001 0.000004 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2543 2106. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2869 1694. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44131701 A.U. after 8 cycles NFock= 8 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 0.000014063 -0.000035534 0.000056889 2 9 0.000000640 0.000010018 0.000007521 3 9 0.000026834 0.000001661 0.000002195 4 8 0.000001350 -0.000095098 0.000002771 5 7 0.000030403 -0.000043825 -0.000055693 6 7 -0.000004118 -0.000002103 -0.000035414 7 7 -0.000067439 -0.000047526 0.000021365 8 7 -0.000096820 0.000030554 -0.000000814 9 7 0.000074386 -0.000052002 0.000001089 10 6 0.000054218 0.000044378 -0.000072078 11 6 -0.000009551 -0.000028772 0.000037082 12 6 0.000015679 0.000004245 0.000050882 13 6 -0.000004113 -0.000022866 0.000064488 14 6 0.000003617 0.000016071 0.000005405 15 6 0.000005961 0.000041833 -0.000055476 16 6 -0.000006181 0.000010603 -0.000038228 17 6 -0.000017430 -0.000005035 -0.000016777 18 6 0.000004044 -0.000001642 0.000000730 19 6 0.000030885 -0.000003806 0.000022836 20 6 0.000036440 0.000014395 -0.000006326 21 6 0.000023290 0.000079835 -0.000030417 22 6 -0.000018516 0.000002681 -0.000014631 23 6 -0.000058318 -0.000001937 -0.000005938 24 6 -0.000017362 0.000003175 0.000002947 25 6 0.000048830 0.000020484 0.000099069 26 6 -0.000008186 -0.000004319 0.000034656 27 6 0.000012296 -0.000004784 -0.000008491 28 6 0.000035479 -0.000007793 0.000005438 29 6 -0.000008952 0.000005983 -0.000039622 30 6 0.000042162 -0.000054379 0.000033700 31 6 -0.000131070 0.000114617 -0.000017376 32 1 0.000001705 0.000014593 -0.000022393 33 1 -0.000001580 -0.000015907 0.000016021 34 1 -0.000000748 -0.000003904 0.000000852 35 1 0.000004835 0.000001209 -0.000016803 36 1 0.000002546 0.000006417 0.000004115 37 1 -0.000001166 0.000006331 0.000000044 38 1 0.000000117 0.000020837 -0.000002448 39 1 -0.000005723 -0.000004382 -0.000004678 40 1 -0.000003070 -0.000001749 -0.000001576 41 1 -0.000003515 0.000002657 -0.000002557 42 1 0.000007505 -0.000009960 -0.000017025 43 1 -0.000012672 -0.000011710 -0.000001353 44 1 -0.000002382 -0.000008095 0.000012707 45 1 0.000006723 0.000014337 -0.000019071 46 1 0.000003074 0.000004237 0.000001846 47 1 -0.000006593 -0.000003007 -0.000004113 48 1 -0.000001578 -0.000001013 0.000004649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131070 RMS 0.000032044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112074 RMS 0.000022204 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= -5.04D-07 DEPred=-6.26D-07 R= 8.05D-01 Trust test= 8.05D-01 RLast= 1.28D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00221 0.00254 0.00366 0.00623 0.00713 Eigenvalues --- 0.00940 0.01058 0.01171 0.01455 0.01477 Eigenvalues --- 0.01582 0.01652 0.01701 0.01735 0.01899 Eigenvalues --- 0.02011 0.02017 0.02082 0.02090 0.02095 Eigenvalues --- 0.02117 0.02128 0.02130 0.02137 0.02163 Eigenvalues --- 0.02168 0.02186 0.02189 0.02200 0.02227 Eigenvalues --- 0.02237 0.02242 0.02330 0.02431 0.02444 Eigenvalues --- 0.02645 0.02897 0.03718 0.03993 0.04783 Eigenvalues --- 0.04898 0.05225 0.05513 0.05617 0.05670 Eigenvalues --- 0.05792 0.06656 0.07890 0.09361 0.12856 Eigenvalues --- 0.14674 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16011 0.16035 0.16058 0.16138 0.17043 Eigenvalues --- 0.17449 0.18854 0.19136 0.21883 0.22246 Eigenvalues --- 0.22541 0.23003 0.23177 0.23596 0.24058 Eigenvalues --- 0.24082 0.24596 0.24799 0.24873 0.24957 Eigenvalues --- 0.25000 0.25005 0.25028 0.25077 0.25556 Eigenvalues --- 0.26227 0.26764 0.27523 0.28477 0.29153 Eigenvalues --- 0.30874 0.31718 0.32333 0.33339 0.34419 Eigenvalues --- 0.34521 0.34606 0.34652 0.34855 0.35096 Eigenvalues --- 0.35221 0.35421 0.35434 0.35454 0.35541 Eigenvalues --- 0.35576 0.35618 0.35647 0.35876 0.36020 Eigenvalues --- 0.36363 0.38959 0.40676 0.41120 0.41744 Eigenvalues --- 0.42393 0.42750 0.43339 0.44756 0.45053 Eigenvalues --- 0.45949 0.46100 0.46493 0.46734 0.46948 Eigenvalues --- 0.47155 0.47515 0.47766 0.48354 0.51017 Eigenvalues --- 0.51830 0.52163 0.53682 0.54679 0.59753 Eigenvalues --- 0.61454 0.64745 1.25587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.36579486D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91702 0.71466 -0.38939 -0.19687 -0.04653 RFO-DIIS coefs: 0.02933 -0.02034 -0.00789 Iteration 1 RMS(Cart)= 0.00152814 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33902 0.00004 -0.00026 0.00020 -0.00006 3.33896 R2 3.25871 -0.00002 0.00011 -0.00007 0.00003 3.25875 R3 2.57376 0.00001 -0.00002 0.00003 0.00001 2.57377 R4 2.54888 -0.00003 0.00002 -0.00006 -0.00004 2.54884 R5 2.67464 -0.00002 0.00013 -0.00014 -0.00001 2.67463 R6 1.84878 0.00002 0.00006 -0.00002 0.00004 1.84881 R7 2.57526 -0.00007 0.00024 -0.00027 -0.00003 2.57523 R8 2.75563 0.00005 0.00017 -0.00011 0.00006 2.75569 R9 2.54610 0.00005 -0.00016 0.00018 0.00002 2.54612 R10 2.45586 0.00000 0.00000 0.00000 0.00001 2.45586 R11 2.61702 0.00001 -0.00007 0.00004 -0.00003 2.61699 R12 2.50778 0.00003 -0.00002 0.00003 0.00001 2.50779 R13 2.50877 -0.00001 0.00013 -0.00016 -0.00003 2.50874 R14 2.56798 -0.00002 -0.00009 0.00006 -0.00004 2.56795 R15 2.20026 0.00005 -0.00005 0.00005 -0.00000 2.20025 R16 2.97130 -0.00003 0.00017 -0.00016 0.00001 2.97131 R17 2.93933 0.00006 -0.00001 0.00003 0.00002 2.93935 R18 2.91492 -0.00000 -0.00023 0.00028 0.00005 2.91497 R19 2.90999 -0.00002 0.00001 0.00001 0.00002 2.91001 R20 2.85825 -0.00002 0.00013 -0.00011 0.00002 2.85828 R21 2.06584 -0.00002 0.00008 -0.00009 -0.00001 2.06583 R22 2.06325 -0.00000 -0.00000 0.00001 0.00001 2.06326 R23 2.05814 0.00000 0.00009 -0.00009 0.00000 2.05814 R24 2.64270 -0.00003 0.00001 0.00003 0.00004 2.64274 R25 2.64658 0.00002 -0.00014 0.00012 -0.00002 2.64655 R26 2.06096 0.00001 -0.00007 0.00006 -0.00001 2.06095 R27 2.06482 -0.00001 0.00004 -0.00005 -0.00001 2.06481 R28 2.06599 -0.00000 0.00003 -0.00003 -0.00001 2.06598 R29 2.62239 -0.00001 0.00000 -0.00004 -0.00004 2.62235 R30 2.63599 -0.00002 0.00007 -0.00006 0.00001 2.63601 R31 2.04674 -0.00000 0.00002 -0.00002 0.00000 2.04674 R32 2.59810 0.00001 0.00000 0.00000 0.00001 2.59811 R33 2.78605 -0.00000 0.00002 0.00002 0.00004 2.78609 R34 2.62603 0.00002 0.00000 0.00004 0.00005 2.62608 R35 2.04655 0.00000 -0.00001 0.00002 0.00001 2.04656 R36 2.62419 0.00002 -0.00006 0.00004 -0.00002 2.62417 R37 2.04810 0.00000 -0.00002 0.00003 0.00001 2.04811 R38 2.04233 -0.00002 0.00007 -0.00007 -0.00000 2.04233 R39 2.04066 -0.00001 0.00001 -0.00001 -0.00000 2.04066 R40 2.65896 0.00002 -0.00007 0.00007 0.00000 2.65896 R41 2.65798 0.00001 -0.00007 0.00011 0.00005 2.65802 R42 2.04311 -0.00001 0.00007 -0.00008 -0.00001 2.04310 R43 2.62218 0.00002 -0.00003 -0.00000 -0.00003 2.62215 R44 2.04938 -0.00002 0.00007 -0.00007 0.00000 2.04938 R45 2.62419 -0.00001 0.00004 -0.00007 -0.00002 2.62417 R46 2.04696 -0.00000 0.00002 -0.00004 -0.00002 2.04695 R47 2.65802 0.00001 -0.00004 0.00007 0.00003 2.65805 R48 2.04924 -0.00001 0.00002 -0.00001 0.00001 2.04925 R49 2.65566 0.00001 -0.00006 0.00006 -0.00000 2.65565 R50 2.04947 -0.00001 0.00002 -0.00000 0.00002 2.04949 R51 2.70563 -0.00003 0.00009 -0.00011 -0.00002 2.70562 A1 1.55755 -0.00002 0.00014 -0.00014 0.00000 1.55756 A2 1.87653 0.00001 0.00020 -0.00031 -0.00011 1.87642 A3 2.10075 0.00007 0.00035 -0.00017 0.00018 2.10093 A4 1.90652 -0.00005 -0.00020 0.00018 -0.00003 1.90650 A5 2.27571 -0.00002 -0.00013 -0.00000 -0.00014 2.27557 A6 1.96312 -0.00003 0.00014 -0.00013 0.00001 1.96313 A7 1.79256 0.00001 0.00056 -0.00055 0.00000 1.79256 A8 1.79302 -0.00008 0.00064 -0.00066 -0.00001 1.79301 A9 1.87057 -0.00004 0.00022 -0.00029 -0.00007 1.87049 A10 1.90375 0.00007 0.00019 -0.00009 0.00010 1.90384 A11 1.93075 -0.00000 -0.00011 0.00019 0.00008 1.93083 A12 1.91957 -0.00002 0.00032 -0.00032 -0.00000 1.91957 A13 1.90995 0.00002 -0.00022 0.00016 -0.00006 1.90988 A14 1.92842 -0.00003 -0.00038 0.00034 -0.00004 1.92838 A15 1.94494 -0.00000 -0.00009 0.00005 -0.00004 1.94490 A16 1.97914 -0.00000 0.00035 -0.00034 0.00001 1.97915 A17 1.85206 -0.00000 0.00009 -0.00010 -0.00000 1.85206 A18 1.91814 -0.00000 0.00006 -0.00005 0.00001 1.91815 A19 1.89589 0.00000 -0.00019 0.00023 0.00004 1.89593 A20 1.86926 0.00001 -0.00025 0.00023 -0.00002 1.86924 A21 1.95455 0.00009 0.00025 -0.00017 0.00008 1.95463 A22 1.88934 -0.00000 0.00007 0.00005 0.00012 1.88946 A23 1.87340 -0.00004 -0.00022 0.00006 -0.00016 1.87324 A24 1.89626 -0.00002 0.00006 0.00002 0.00008 1.89634 A25 1.94223 -0.00003 -0.00024 0.00012 -0.00012 1.94211 A26 1.90696 0.00001 0.00009 -0.00007 0.00001 1.90697 A27 2.14591 0.00001 -0.00031 0.00025 -0.00006 2.14585 A28 2.10962 -0.00000 0.00017 -0.00012 0.00005 2.10967 A29 2.02765 -0.00000 0.00014 -0.00013 0.00001 2.02766 A30 1.92738 0.00002 -0.00023 0.00020 -0.00002 1.92736 A31 1.93243 -0.00001 0.00004 -0.00007 -0.00002 1.93240 A32 1.91822 -0.00001 0.00010 -0.00011 -0.00001 1.91821 A33 1.89936 -0.00000 0.00002 -0.00001 0.00002 1.89937 A34 1.89585 -0.00000 0.00005 -0.00001 0.00004 1.89589 A35 1.88977 0.00001 0.00002 -0.00002 0.00000 1.88977 A36 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-0.00032 0.00627 D25 -3.14010 0.00000 -0.00001 0.00017 0.00015 -3.13995 D26 0.00669 -0.00002 -0.00007 -0.00030 -0.00038 0.00631 D27 3.14138 -0.00001 0.00002 0.00002 0.00005 3.14142 D28 -0.00845 0.00004 0.00036 0.00009 0.00044 -0.00801 D29 3.13835 -0.00000 -0.00012 0.00007 -0.00004 3.13830 D30 -0.92261 0.00002 -0.00015 -0.00001 -0.00016 -0.92277 D31 1.25268 0.00001 0.00013 -0.00030 -0.00017 1.25251 D32 -2.98340 0.00002 0.00007 -0.00026 -0.00019 -2.98359 D33 -2.98996 -0.00003 -0.00068 0.00044 -0.00024 -2.99020 D34 -0.81467 -0.00003 -0.00041 0.00016 -0.00025 -0.81492 D35 1.23244 -0.00003 -0.00046 0.00019 -0.00027 1.23217 D36 1.17177 0.00001 -0.00028 0.00013 -0.00015 1.17162 D37 -2.93613 0.00000 -0.00000 -0.00015 -0.00015 -2.93629 D38 -0.88902 0.00001 -0.00005 -0.00012 -0.00017 -0.88920 D39 1.14926 0.00004 -0.00009 0.00044 0.00035 1.14961 D40 -0.93675 0.00000 -0.00038 0.00048 0.00010 -0.93665 D41 -3.03701 0.00003 -0.00037 0.00048 0.00011 -3.03690 D42 -3.08712 0.00002 0.00046 -0.00014 0.00032 -3.08680 D43 1.11005 -0.00002 0.00018 -0.00011 0.00007 1.11012 D44 -0.99021 0.00001 0.00019 -0.00011 0.00008 -0.99013 D45 -0.97672 0.00002 0.00016 0.00006 0.00021 -0.97651 D46 -3.06273 -0.00002 -0.00012 0.00009 -0.00003 -3.06277 D47 1.12019 0.00000 -0.00012 0.00010 -0.00002 1.12017 D48 -3.10102 -0.00002 0.00048 0.00000 0.00048 -3.10054 D49 0.04549 -0.00002 0.00026 0.00018 0.00043 0.04592 D50 1.12508 0.00002 0.00042 0.00015 0.00056 1.12564 D51 -2.01160 0.00002 0.00019 0.00032 0.00051 -2.01109 D52 -0.99104 0.00005 0.00040 0.00023 0.00063 -0.99041 D53 2.15547 0.00005 0.00018 0.00040 0.00058 2.15605 D54 1.12815 -0.00000 0.00050 -0.00030 0.00020 1.12835 D55 -0.97674 -0.00000 0.00059 -0.00039 0.00021 -0.97653 D56 -3.06370 0.00000 0.00048 -0.00025 0.00022 -3.06348 D57 -1.08095 0.00001 0.00006 0.00014 0.00020 -1.08075 D58 3.09734 0.00000 0.00016 0.00005 0.00021 3.09755 D59 1.01037 0.00001 0.00004 0.00019 0.00023 1.01060 D60 -3.12079 -0.00001 0.00044 -0.00025 0.00019 -3.12060 D61 1.05750 -0.00001 0.00054 -0.00033 0.00020 1.05771 D62 -1.02946 -0.00000 0.00042 -0.00020 0.00022 -1.02924 D63 1.96272 0.00001 -0.00014 -0.00003 -0.00017 1.96256 D64 -1.21853 0.00000 -0.00078 0.00054 -0.00023 -1.21877 D65 -2.13076 -0.00000 0.00005 -0.00025 -0.00020 -2.13096 D66 0.97117 -0.00001 -0.00059 0.00032 -0.00027 0.97090 D67 -0.07432 0.00001 -0.00029 0.00013 -0.00016 -0.07448 D68 3.02761 0.00000 -0.00093 0.00070 -0.00022 3.02738 D69 -0.00081 0.00001 0.00004 -0.00012 -0.00008 -0.00088 D70 -3.14155 -0.00000 -0.00015 0.00008 -0.00007 3.14157 D71 3.13609 0.00001 0.00025 -0.00028 -0.00003 3.13606 D72 -0.00465 0.00000 0.00006 -0.00008 -0.00002 -0.00467 D73 3.14117 0.00000 0.00003 0.00004 0.00007 3.14124 D74 0.00718 0.00000 0.00011 -0.00004 0.00008 0.00726 D75 0.00417 -0.00000 -0.00018 0.00020 0.00002 0.00419 D76 -3.12982 0.00000 -0.00010 0.00012 0.00003 -3.12979 D77 -3.13892 -0.00001 -0.00011 0.00012 0.00001 -3.13891 D78 0.00283 -0.00001 -0.00012 0.00012 -0.00000 0.00283 D79 0.00184 -0.00000 0.00007 -0.00008 -0.00000 0.00184 D80 -3.13959 0.00000 0.00006 -0.00007 -0.00001 -3.13961 D81 -0.00100 0.00000 0.00016 -0.00016 -0.00000 -0.00100 D82 -3.14139 0.00000 0.00002 -0.00002 -0.00000 -3.14140 D83 3.13285 -0.00000 0.00007 -0.00008 -0.00001 3.13284 D84 -0.00754 -0.00000 -0.00007 0.00006 -0.00001 -0.00755 D85 0.00048 0.00000 -0.00046 0.00055 0.00010 0.00057 D86 -3.13587 -0.00000 -0.00049 0.00024 -0.00024 -3.13612 D87 3.13837 0.00001 0.00012 0.00004 0.00016 3.13853 D88 0.00202 -0.00000 0.00009 -0.00027 -0.00018 0.00184 D89 -3.05668 -0.00001 -0.00096 -0.00091 -0.00187 -3.05855 D90 0.08568 -0.00002 -0.00085 -0.00103 -0.00189 0.08379 D91 0.08876 -0.00001 -0.00156 -0.00037 -0.00194 0.08682 D92 -3.05207 -0.00002 -0.00146 -0.00049 -0.00195 -3.05402 D93 -3.14134 -0.00000 0.00017 -0.00018 -0.00001 -3.14135 D94 0.00168 0.00000 -0.00010 0.00012 0.00002 0.00171 D95 0.00010 -0.00000 0.00018 -0.00018 -0.00000 0.00009 D96 -3.14007 -0.00000 -0.00009 0.00012 0.00003 -3.14003 D97 3.14095 0.00000 -0.00028 0.00030 0.00002 3.14097 D98 -0.00208 0.00000 -0.00001 -0.00001 -0.00002 -0.00210 D99 -0.00182 0.00000 -0.00014 0.00016 0.00002 -0.00180 D100 3.13833 -0.00000 0.00013 -0.00015 -0.00002 3.13831 D101 -3.13697 -0.00000 -0.00001 -0.00012 -0.00014 -3.13711 D102 0.01098 -0.00001 -0.00008 -0.00019 -0.00027 0.01071 D103 0.00387 -0.00000 -0.00012 -0.00000 -0.00012 0.00375 D104 -3.13136 -0.00000 -0.00018 -0.00007 -0.00026 -3.13162 D105 3.13788 0.00000 -0.00000 0.00011 0.00011 3.13799 D106 -0.00174 0.00000 -0.00000 0.00009 0.00009 -0.00165 D107 -0.00298 0.00000 0.00010 -0.00000 0.00010 -0.00288 D108 3.14059 0.00000 0.00010 -0.00002 0.00008 3.14067 D109 -0.00219 0.00000 0.00007 0.00003 0.00009 -0.00210 D110 -3.14065 -0.00000 -0.00001 -0.00001 -0.00002 -3.14066 D111 3.13315 0.00000 0.00013 0.00010 0.00022 3.13337 D112 -0.00531 0.00000 0.00005 0.00006 0.00011 -0.00520 D113 0.00042 -0.00000 -0.00003 -0.00002 -0.00005 0.00037 D114 -3.14005 0.00000 -0.00002 -0.00001 -0.00002 -3.14007 D115 3.14001 -0.00000 -0.00003 0.00000 -0.00003 3.13998 D116 -0.00046 0.00000 -0.00002 0.00001 -0.00001 -0.00046 D117 -0.00044 -0.00000 0.00001 -0.00005 -0.00004 -0.00048 D118 -3.14099 -0.00001 -0.00006 -0.00003 -0.00010 -3.14108 D119 3.13802 -0.00000 0.00008 -0.00001 0.00007 3.13810 D120 -0.00252 -0.00000 0.00001 0.00000 0.00001 -0.00251 D121 0.00132 0.00000 -0.00003 0.00004 0.00001 0.00133 D122 -3.14132 0.00001 0.00004 0.00003 0.00007 -3.14125 D123 -3.14139 0.00000 -0.00004 0.00003 -0.00001 -3.14140 D124 -0.00085 0.00000 0.00003 0.00002 0.00005 -0.00080 Item Value Threshold Converged? Maximum Force 0.000112 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.008302 0.000006 NO RMS Displacement 0.001528 0.000004 NO Predicted change in Energy=-5.635799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761522 -1.779875 2.576383 2 9 0 -3.575908 -1.124859 1.749617 3 9 0 -7.050950 -1.127609 -1.410499 4 8 0 -0.881645 0.264423 -1.285183 5 7 0 -2.115769 2.065106 0.701847 6 7 0 1.549992 -1.023709 0.244275 7 7 0 -1.794206 2.767160 -0.421012 8 7 0 -3.442821 3.817802 0.718129 9 7 0 8.661120 1.013013 -1.651054 10 6 0 -1.571882 -0.220773 -0.148793 11 6 0 -0.893861 -1.578842 0.261351 12 6 0 -1.436859 0.811175 1.007162 13 6 0 -3.057817 -0.468722 -0.480357 14 6 0 -0.816812 -2.551667 -0.929865 15 6 0 0.478340 -1.404378 0.873223 16 6 0 -3.986750 -0.904330 0.469943 17 6 0 -3.547909 -0.268847 -1.776987 18 6 0 2.664047 -0.994056 1.066355 19 6 0 -5.326980 -1.133109 0.192227 20 6 0 -4.885638 -0.484762 -2.108121 21 6 0 -3.099301 2.708210 1.360963 22 6 0 2.423938 -1.372574 2.366089 23 6 0 -5.753132 -0.913452 -1.112113 24 6 0 3.958420 -0.571872 0.500653 25 6 0 -2.621304 3.803400 -0.364232 26 6 0 5.145276 -0.613997 1.255250 27 6 0 4.021104 -0.112072 -0.827156 28 6 0 6.353922 -0.207661 0.708027 29 6 0 5.225245 0.296119 -1.385521 30 6 0 6.403170 0.252122 -0.620372 31 6 0 7.648081 0.671846 -1.189527 32 1 0 -1.535085 -2.018135 1.030060 33 1 0 -0.377470 1.024793 1.162581 34 1 0 -1.865348 0.427074 1.931848 35 1 0 -0.165421 -2.150731 -1.707277 36 1 0 -1.809027 -2.722159 -1.354518 37 1 0 -0.415342 -3.513442 -0.599630 38 1 0 -1.066842 1.222526 -1.355235 39 1 0 -2.850496 0.057812 -2.538557 40 1 0 -6.007288 -1.468837 0.965106 41 1 0 -5.252642 -0.326620 -3.115570 42 1 0 -3.520724 2.342702 2.286620 43 1 0 3.113119 -1.430218 3.195444 44 1 0 -2.623901 4.569580 -1.127040 45 1 0 5.131268 -0.972264 2.278755 46 1 0 3.110367 -0.078519 -1.412601 47 1 0 7.261571 -0.245964 1.300195 48 1 0 5.260224 0.650001 -2.410106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463842 0.000000 3 F 8.795191 4.697048 0.000000 4 O 4.668066 4.289425 6.325645 0.000000 5 N 5.155247 3.661381 6.245914 2.951917 0.000000 6 N 2.575305 5.343327 8.759297 3.148236 4.815388 7 N 6.015949 4.799365 6.616772 2.800581 1.362752 8 N 7.243176 5.050899 6.481261 4.816574 2.198471 9 N 9.384833 12.879438 15.859045 9.579072 11.080812 10 C 3.911797 2.904730 5.695125 1.415353 2.498929 11 C 2.853082 3.100712 6.395971 2.406147 3.868521 12 C 3.742842 2.979093 6.412643 2.421166 1.458246 13 C 5.064596 2.381537 4.152639 2.433305 2.950482 14 C 3.921807 4.102196 6.412756 2.839158 5.066002 15 C 1.766902 4.157297 7.872877 3.048471 4.335446 16 C 5.267803 1.361980 3.602116 3.753416 3.517371 17 C 6.309218 3.629115 3.625339 2.763189 3.693640 18 C 2.552900 6.278614 10.026655 4.436827 5.686649 19 C 6.570567 2.343456 2.353898 4.888439 4.560720 20 C 7.450658 4.123986 2.364003 4.155774 4.697863 21 C 6.043683 3.882090 6.165228 4.229915 1.347350 22 C 1.724456 6.036519 10.202752 5.190225 5.932647 23 C 7.536339 3.602013 1.348788 5.014851 5.039114 24 C 3.998510 7.657140 11.187831 5.226359 6.624946 25 C 7.159866 5.446776 6.710536 4.049558 2.100894 26 C 4.724613 8.750111 12.494717 6.599183 7.759294 27 C 4.999052 8.085796 11.133822 4.938470 6.688735 28 C 6.102258 10.026349 13.602392 7.519919 8.769332 29 C 6.319119 9.450321 12.358503 6.107797 7.834342 30 C 6.795326 10.348668 13.547743 7.315098 8.809512 31 C 8.222999 11.740726 14.810415 8.539987 10.042472 32 H 2.778900 2.341081 6.097059 3.316233 4.137363 33 H 3.341002 3.898156 7.469198 2.612261 2.077550 34 H 3.490916 2.316834 6.362295 3.368000 2.063677 35 H 4.398466 4.963260 6.967450 2.554233 5.232687 36 H 4.790366 3.912658 5.479369 3.128021 5.219256 37 H 3.804907 4.605808 7.097958 3.867775 5.975407 38 H 5.273987 4.630954 6.429288 0.978349 2.458002 39 H 6.525824 4.507036 4.507943 2.343076 3.881916 40 H 6.964893 2.577865 2.617091 5.860052 5.263267 41 H 8.407166 5.207559 2.604375 4.775485 5.489353 42 H 5.951238 3.509331 6.178531 4.903240 2.135992 43 H 2.456727 6.850310 11.163090 6.237465 6.765840 44 H 8.092713 6.450435 7.220601 4.647025 3.142517 45 H 4.453707 8.724574 12.729540 7.098322 8.014475 46 H 4.931904 7.469988 10.215330 4.008741 6.031460 47 H 6.799425 10.882343 14.593609 8.559010 9.676445 48 H 7.141967 9.926261 12.478948 6.255932 8.129702 6 7 8 9 10 6 N 0.000000 7 N 5.098722 0.000000 8 N 6.970865 2.262614 0.000000 9 N 7.636010 10.672577 12.648529 0.000000 10 C 3.247354 3.008533 4.534540 10.416014 0.000000 11 C 2.506169 4.490431 5.985784 10.083286 1.572349 12 C 3.587489 2.448113 3.625912 10.443947 1.555435 13 C 4.697341 3.474358 4.467536 11.870112 1.542536 14 C 3.052052 5.431773 7.083922 10.151761 2.571629 15 C 1.299586 4.923539 6.532283 8.897957 2.578536 16 C 5.542625 4.368168 4.759830 12.967014 2.584894 17 C 5.535695 3.759186 4.789295 12.276784 2.560862 18 C 1.384851 6.019554 7.782614 6.883134 4.474108 19 C 6.878039 5.297985 5.323358 14.271316 3.879358 20 C 6.873250 4.793567 5.346164 13.636968 3.858709 21 C 6.065488 2.209566 1.327568 12.257791 3.631984 22 C 2.321117 6.534377 8.004664 7.793003 4.859821 23 C 7.428834 5.449552 5.574234 14.552402 4.346337 24 C 2.463820 6.715006 8.607840 5.408983 5.579362 25 C 6.408664 1.327067 1.358898 11.693385 4.164333 26 C 3.757127 7.899272 9.679089 4.843028 6.873585 27 C 2.843491 6.501751 8.575663 4.845036 5.635023 28 C 4.894767 8.747359 10.591536 3.518305 7.971993 29 C 4.231509 7.503934 9.589733 3.519898 6.928031 30 C 5.092023 8.576838 10.556951 2.596074 8.002966 31 C 6.489790 9.702461 11.685217 1.164324 9.321352 32 H 3.335273 5.007175 6.147757 10.969906 2.149781 33 H 2.958844 2.747864 4.170710 9.466403 2.167431 34 H 4.076423 3.319189 3.931739 11.134947 2.198840 35 H 2.832204 5.337890 7.228231 9.376581 2.851621 36 H 4.089484 5.568148 7.052392 11.120405 2.786924 37 H 3.282298 6.432661 8.040476 10.196884 3.518879 38 H 3.801556 1.946208 4.084064 9.734713 1.947737 39 H 5.317720 3.597264 5.009429 11.585223 2.724598 40 H 7.604618 6.133111 5.880989 15.105167 4.740387 41 H 7.619076 5.365901 5.928653 14.054615 4.728738 42 H 6.419974 3.239182 2.154565 12.871312 4.037403 43 H 3.364225 7.401255 8.755522 7.761330 5.881829 44 H 7.112438 2.106083 2.154170 11.843795 5.001119 45 H 4.119137 8.320711 9.944612 5.643100 7.168678 46 H 2.464425 5.756385 7.916161 5.662082 4.851896 47 H 5.860204 9.697864 11.464598 3.500519 8.951541 48 H 4.859307 7.629145 9.775675 3.503431 7.249100 11 12 13 14 15 11 C 0.000000 12 C 2.561886 0.000000 13 C 2.542677 2.545261 0.000000 14 C 1.539909 3.930043 3.092382 0.000000 15 C 1.512534 2.931655 3.900261 2.498963 0.000000 16 C 3.172450 3.119856 1.398478 3.836886 4.511065 17 C 3.593728 3.657112 1.400497 3.658932 4.952144 18 C 3.694417 4.481048 5.950464 4.304349 2.232259 19 C 4.456007 4.424635 2.458227 4.859323 5.851417 20 C 4.769244 4.824781 2.447611 4.713357 6.205350 21 C 4.944888 2.547083 3.672203 6.174460 5.472731 22 C 3.934497 4.639095 6.242504 4.770329 2.452553 23 C 5.093296 5.108412 2.803859 5.204251 6.558492 24 C 4.961439 5.592710 7.085238 5.363656 3.597614 25 C 5.687173 3.498149 4.295935 6.630461 6.185470 26 C 6.195962 6.739226 8.385952 6.638960 4.748783 27 C 5.243390 5.831506 7.096379 5.419189 4.136728 28 C 7.389859 7.862810 9.490061 7.719875 5.998490 29 C 6.608413 7.097454 8.367403 6.695070 5.525100 30 C 7.574730 8.026672 9.489442 7.751462 6.330753 31 C 8.951838 9.347780 10.789814 9.061615 7.744084 32 H 1.093188 2.831106 2.645893 2.154502 2.110729 33 H 2.803175 1.091830 3.480531 4.166823 2.591719 34 H 2.785327 1.089119 2.836048 4.261658 3.157179 35 H 2.175587 4.213978 3.563768 1.090610 2.762327 36 H 2.180765 4.266203 2.720591 1.092652 3.454190 37 H 2.170932 4.725207 4.033265 1.093272 2.723254 38 H 3.238971 2.426323 2.754944 3.806309 3.775478 39 H 3.787683 3.890764 2.134574 3.678743 4.985919 40 H 5.162800 5.107743 3.433507 5.630673 6.486599 41 H 5.654257 5.731640 3.432462 5.422613 7.065139 42 H 5.136208 2.885322 3.971718 6.450718 5.659577 43 H 4.968589 5.524013 7.246823 5.806907 3.512184 44 H 6.536341 4.482131 5.098134 7.349600 7.022331 45 H 6.382792 6.923720 8.656060 6.940419 4.879753 46 H 4.592050 5.227243 6.250427 4.666072 3.729673 47 H 8.328675 8.767331 10.474243 8.691933 6.894668 48 H 7.069454 7.520280 8.611927 7.026532 6.153628 16 17 18 19 20 16 C 0.000000 17 C 2.375945 0.000000 18 C 6.678088 6.870147 0.000000 19 C 1.387690 2.791030 8.039897 0.000000 20 C 2.762328 1.394914 8.205755 2.430379 0.000000 21 C 3.825170 4.348660 6.856365 4.591756 5.041886 22 C 6.701608 7.351616 1.374859 8.053555 8.616071 23 C 2.371306 2.391774 8.694891 1.389661 1.388652 24 C 7.952182 7.850124 1.474333 9.307457 9.221206 25 C 4.972224 4.408817 7.279910 5.656806 5.153319 26 C 9.170327 9.213310 2.517266 10.538864 10.580558 27 C 8.150820 7.629989 2.490961 9.458770 9.006099 28 C 10.366848 10.209080 3.789722 11.728852 11.590305 29 C 9.473367 8.800038 3.773061 10.764824 10.166704 30 C 10.510786 10.031608 4.287080 11.839578 11.410240 31 C 11.857802 11.250787 5.718814 13.172673 12.620446 32 H 2.750446 3.871819 4.322356 3.982926 4.840001 33 H 4.150683 4.512898 3.651826 5.485962 5.770600 34 H 2.900025 4.131680 4.825361 4.176523 5.125909 35 H 4.571253 3.871379 4.127569 5.593331 5.021610 36 H 3.372779 3.036599 5.371718 4.158545 3.878066 37 H 4.550429 4.661174 4.313403 5.515180 5.606424 38 H 4.047303 2.925366 4.969594 5.108075 4.250279 39 H 3.356764 1.083088 6.671732 3.874073 2.149758 40 H 2.155557 3.873964 8.684913 1.082993 3.416318 41 H 3.846055 2.168238 8.978192 3.405507 1.083815 42 H 3.749761 4.830510 7.132629 4.441880 5.401046 43 H 7.623192 8.393042 2.219216 8.963418 9.643744 44 H 5.862713 4.968561 7.982946 6.447306 5.623553 45 H 9.295949 9.605830 2.749103 10.665572 10.946266 46 H 7.388843 6.670955 2.680044 8.653118 8.036471 47 H 11.298119 11.238970 4.663856 12.668316 12.618571 48 H 9.809035 8.878532 4.639918 11.047195 10.213589 21 22 23 24 25 21 C 0.000000 22 C 6.940407 0.000000 23 C 5.125949 8.897931 0.000000 24 C 7.830102 2.544722 9.850479 0.000000 25 C 2.098624 7.726567 5.711074 7.948823 0.000000 26 C 8.889392 3.035635 11.156585 1.407061 9.080523 27 C 7.965050 3.786373 9.811173 1.406564 7.724429 28 C 9.914235 4.421647 12.263434 2.431889 9.889036 29 C 9.091723 4.970557 11.048194 2.432264 8.655194 30 C 10.012743 5.233820 12.221950 2.812911 9.701460 31 C 11.232008 6.641817 13.494876 4.244661 10.767915 32 H 4.989449 4.227954 4.858101 5.705308 6.083929 33 H 3.206496 3.878619 6.150510 4.667700 3.884148 34 H 2.655584 4.671753 5.116402 6.079678 4.152473 35 H 6.452213 4.889031 5.753920 4.936984 6.579271 36 H 6.207056 5.795024 4.345820 6.428750 6.650066 37 H 7.053829 4.630369 5.959412 5.384537 7.645774 38 H 3.703496 5.724364 5.155854 5.649552 3.171648 39 H 4.721522 7.343107 3.376891 7.482956 4.337009 40 H 5.104979 8.547374 2.165153 10.016765 6.405350 41 H 5.821204 9.490653 2.146789 9.898529 5.617016 42 H 1.080756 7.010607 5.209373 8.223261 3.157469 43 H 7.686746 1.079871 9.870791 2.951811 8.540823 44 H 3.143384 8.543526 6.313157 8.509458 1.081164 45 H 9.062588 2.738158 11.400510 2.167379 9.481283 46 H 7.349727 4.052686 8.907807 2.150147 7.001458 47 H 10.773974 5.080164 13.253199 3.414131 10.809203 48 H 9.398875 5.911630 11.199250 3.414701 8.732010 26 27 28 29 30 26 C 0.000000 27 C 2.419113 0.000000 28 C 1.387583 2.794273 0.000000 29 C 2.794348 1.388649 2.431183 0.000000 30 C 2.418764 2.418602 1.406581 1.405311 0.000000 31 C 3.727514 3.728378 2.459491 2.459617 1.431750 32 H 6.830047 6.160647 8.100491 7.542736 8.419851 33 H 5.761506 4.959735 6.858367 6.197920 7.053582 34 H 7.119724 6.523274 8.334089 7.829343 8.655220 35 H 6.272291 4.738960 7.218799 5.928734 7.078239 36 H 7.721241 6.409454 8.786952 7.654538 8.765016 37 H 6.539712 5.594921 7.645985 6.851759 7.789224 38 H 6.984115 5.286512 7.833915 6.359992 7.568539 39 H 8.875623 7.083548 9.763816 8.161120 9.452383 40 H 11.189040 10.277240 12.428039 11.610785 12.629130 41 H 11.282879 9.554331 12.220735 10.637997 11.933940 42 H 9.214411 8.520604 10.320123 9.703871 10.550109 43 H 2.925787 4.329348 4.264351 5.331656 5.311794 44 H 9.638719 8.134119 10.333964 8.940827 10.019241 45 H 1.084487 3.408676 2.132295 3.878730 3.394376 46 H 3.397797 1.083197 3.877421 2.147975 3.402868 47 H 2.148528 3.878682 1.084415 3.413729 2.161832 48 H 3.878884 2.149861 3.413871 1.084541 2.160505 31 32 33 34 35 31 C 0.000000 32 H 9.823090 0.000000 33 H 8.370570 3.258381 0.000000 34 H 10.015400 2.627041 1.778432 0.000000 35 H 8.323811 3.063751 4.285440 4.772637 0.000000 36 H 10.049049 2.501381 4.735482 4.552038 1.775502 37 H 9.104032 2.479044 4.868511 4.902914 1.773788 38 H 8.733876 4.051020 2.617963 3.474949 3.509324 39 H 10.602690 4.333000 4.555144 4.592537 3.574677 40 H 13.989070 4.506278 6.160523 4.656687 6.460187 41 H 13.081866 5.819596 6.625421 6.125214 5.584844 42 H 11.815988 4.953646 3.588927 2.556514 6.884781 43 H 6.649250 5.161428 4.726925 5.461808 5.941771 44 H 10.986804 7.016879 4.780621 5.205051 7.179371 45 H 4.589817 6.862460 5.964920 7.143608 6.732916 46 H 4.604743 5.595438 4.473685 6.016536 3.887375 47 H 2.681507 8.977456 7.745237 9.173474 8.236094 48 H 2.681818 8.070311 6.684920 8.347218 6.146194 36 37 38 39 40 36 H 0.000000 37 H 1.771537 0.000000 38 H 4.013898 4.839915 0.000000 39 H 3.196067 4.737433 2.436849 0.000000 40 H 4.957506 6.156189 6.085674 4.956979 0.000000 41 H 4.549549 6.315478 4.797870 2.500207 4.304192 42 H 6.468432 7.229679 4.532046 5.380730 4.738906 43 H 6.826330 5.585020 6.724418 8.405814 9.389234 44 H 7.340655 8.395900 3.698551 4.732840 7.230965 45 H 8.026861 6.745930 7.512626 9.379558 11.226740 46 H 5.585037 4.989012 4.375509 6.067804 9.524605 47 H 9.770097 8.556912 8.863985 10.820453 13.329303 48 H 7.903166 7.268021 6.439899 8.133325 11.951500 41 42 43 44 45 41 H 0.000000 42 H 6.269647 0.000000 43 H 10.537209 7.685621 0.000000 44 H 5.902313 4.173290 9.359212 0.000000 45 H 11.719266 9.265314 2.263398 10.121963 0.000000 46 H 8.538241 7.969812 4.802205 7.387029 4.302201 47 H 13.270682 11.132480 4.712121 11.260706 2.454237 48 H 10.581674 10.100966 6.352917 8.897685 4.963243 46 47 48 46 H 0.000000 47 H 4.961834 0.000000 48 H 2.479444 4.309811 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691762 0.0621770 0.0589596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.9090120439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000012 -0.000033 0.000019 Rot= 1.000000 -0.000036 0.000002 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1353 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3397 2511. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44131744 A.U. after 7 cycles NFock= 7 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 0.000019966 -0.000022664 0.000068922 2 9 -0.000003424 0.000001207 0.000003097 3 9 0.000012693 0.000000894 -0.000001955 4 8 -0.000022701 -0.000049528 0.000000850 5 7 0.000037083 -0.000029874 -0.000042685 6 7 -0.000007778 0.000003076 -0.000038687 7 7 -0.000028138 -0.000033766 0.000036450 8 7 -0.000073058 0.000060927 0.000028088 9 7 0.000030507 0.000034541 -0.000046100 10 6 0.000042652 0.000034947 -0.000059857 11 6 -0.000005082 -0.000026355 0.000037446 12 6 -0.000001402 -0.000001701 0.000038422 13 6 -0.000000138 -0.000017297 0.000085706 14 6 0.000000993 0.000019529 0.000018662 15 6 0.000005854 0.000035850 -0.000076975 16 6 0.000011239 0.000015576 -0.000047033 17 6 -0.000013654 -0.000005052 -0.000015920 18 6 0.000018256 0.000009799 0.000006303 19 6 0.000011068 -0.000004487 0.000007695 20 6 0.000037835 0.000015664 -0.000013422 21 6 0.000000723 0.000038857 -0.000038264 22 6 -0.000025775 -0.000010778 -0.000019937 23 6 -0.000040537 -0.000006338 0.000014574 24 6 -0.000032617 0.000005087 -0.000007371 25 6 0.000022830 -0.000019219 0.000044203 26 6 -0.000014774 -0.000010669 0.000026497 27 6 0.000005074 -0.000020698 0.000015926 28 6 0.000061286 0.000010368 -0.000000432 29 6 -0.000010202 0.000013525 -0.000031442 30 6 -0.000013259 0.000016598 -0.000021125 31 6 -0.000029603 -0.000053030 0.000083189 32 1 -0.000006502 0.000010691 -0.000020870 33 1 -0.000002186 -0.000013253 0.000006342 34 1 0.000012588 -0.000002082 0.000002954 35 1 0.000006211 -0.000000600 -0.000019557 36 1 0.000002996 0.000004479 0.000002597 37 1 0.000002527 0.000004467 -0.000000905 38 1 0.000008380 0.000000249 0.000003150 39 1 -0.000008698 -0.000001800 -0.000007892 40 1 0.000000115 -0.000000520 -0.000001145 41 1 -0.000000575 0.000002640 -0.000000629 42 1 0.000009757 -0.000006947 -0.000012690 43 1 -0.000015800 -0.000013136 -0.000000400 44 1 -0.000001562 -0.000004199 0.000013175 45 1 0.000009054 0.000013304 -0.000022040 46 1 -0.000001751 0.000002973 -0.000000852 47 1 -0.000008955 -0.000000482 -0.000006648 48 1 -0.000001514 -0.000000776 0.000010586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085706 RMS 0.000025724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075749 RMS 0.000016406 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= -4.29D-07 DEPred=-5.64D-07 R= 7.61D-01 Trust test= 7.61D-01 RLast= 7.40D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00177 0.00244 0.00365 0.00625 0.00713 Eigenvalues --- 0.00947 0.01051 0.01172 0.01449 0.01482 Eigenvalues --- 0.01582 0.01667 0.01730 0.01746 0.01905 Eigenvalues --- 0.02011 0.02019 0.02084 0.02090 0.02109 Eigenvalues --- 0.02116 0.02129 0.02130 0.02138 0.02163 Eigenvalues --- 0.02168 0.02188 0.02197 0.02227 0.02230 Eigenvalues --- 0.02239 0.02328 0.02413 0.02441 0.02527 Eigenvalues --- 0.02893 0.03146 0.03749 0.04799 0.04935 Eigenvalues --- 0.05055 0.05485 0.05515 0.05619 0.05789 Eigenvalues --- 0.06600 0.06889 0.07941 0.09369 0.12856 Eigenvalues --- 0.14710 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16010 Eigenvalues --- 0.16015 0.16074 0.16100 0.16166 0.17058 Eigenvalues --- 0.17522 0.18972 0.19218 0.21892 0.22217 Eigenvalues --- 0.22529 0.23028 0.23235 0.23627 0.24101 Eigenvalues --- 0.24152 0.24603 0.24850 0.24929 0.24999 Eigenvalues --- 0.25003 0.25071 0.25164 0.25426 0.25607 Eigenvalues --- 0.26290 0.26934 0.27464 0.28459 0.29241 Eigenvalues --- 0.30655 0.31487 0.32167 0.33239 0.34420 Eigenvalues --- 0.34521 0.34577 0.34639 0.34853 0.35100 Eigenvalues --- 0.35264 0.35424 0.35436 0.35526 0.35571 Eigenvalues --- 0.35595 0.35632 0.35673 0.35883 0.36014 Eigenvalues --- 0.36390 0.38733 0.40728 0.41128 0.41661 Eigenvalues --- 0.42269 0.42447 0.43148 0.44874 0.45370 Eigenvalues --- 0.45894 0.46138 0.46691 0.46840 0.46971 Eigenvalues --- 0.47301 0.47529 0.48026 0.48624 0.51127 Eigenvalues --- 0.51860 0.52526 0.53671 0.54359 0.59184 Eigenvalues --- 0.60547 0.64636 1.25889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.57901005D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99965 0.16822 0.19780 -0.25242 -0.11235 RFO-DIIS coefs: -0.02161 0.02219 -0.01349 0.01200 Iteration 1 RMS(Cart)= 0.00143827 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000129 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 3.33896 0.00005 -0.00008 0.00015 0.00006 3.33902 R2 3.25875 -0.00003 0.00015 -0.00014 0.00001 3.25875 R3 2.57377 0.00000 0.00005 -0.00003 0.00003 2.57379 R4 2.54884 -0.00001 -0.00010 0.00003 -0.00007 2.54877 R5 2.67463 -0.00003 -0.00002 -0.00004 -0.00006 2.67457 R6 1.84881 -0.00000 0.00003 -0.00002 0.00001 1.84883 R7 2.57523 -0.00007 0.00013 -0.00021 -0.00008 2.57515 R8 2.75569 0.00002 0.00003 -0.00000 0.00003 2.75571 R9 2.54612 0.00004 -0.00003 0.00009 0.00006 2.54619 R10 2.45586 0.00000 -0.00006 0.00005 -0.00001 2.45585 R11 2.61699 0.00001 -0.00005 0.00004 -0.00001 2.61698 R12 2.50779 0.00002 -0.00001 0.00003 0.00002 2.50781 R13 2.50874 0.00001 -0.00002 -0.00003 -0.00005 2.50869 R14 2.56795 0.00000 -0.00007 0.00005 -0.00002 2.56793 R15 2.20025 0.00005 -0.00005 0.00006 0.00001 2.20026 R16 2.97131 -0.00003 0.00022 -0.00022 -0.00000 2.97130 R17 2.93935 0.00003 -0.00002 0.00006 0.00004 2.93939 R18 2.91497 -0.00001 -0.00003 0.00008 0.00005 2.91502 R19 2.91001 -0.00002 0.00005 -0.00006 -0.00001 2.91000 R20 2.85828 -0.00003 0.00008 -0.00010 -0.00002 2.85825 R21 2.06583 -0.00001 0.00004 -0.00006 -0.00002 2.06581 R22 2.06326 -0.00000 0.00001 -0.00000 0.00001 2.06327 R23 2.05814 -0.00000 0.00005 -0.00006 -0.00001 2.05813 R24 2.64274 -0.00003 0.00003 -0.00003 -0.00000 2.64274 R25 2.64655 0.00002 -0.00007 0.00008 0.00001 2.64656 R26 2.06095 0.00002 -0.00006 0.00006 0.00001 2.06096 R27 2.06481 -0.00001 0.00002 -0.00003 -0.00001 2.06480 R28 2.06598 -0.00000 0.00001 -0.00002 -0.00001 2.06597 R29 2.62235 -0.00000 -0.00003 -0.00000 -0.00004 2.62232 R30 2.63601 -0.00002 0.00003 -0.00004 -0.00002 2.63599 R31 2.04674 -0.00000 0.00001 -0.00001 0.00000 2.04674 R32 2.59811 0.00001 -0.00002 0.00002 0.00001 2.59811 R33 2.78609 -0.00001 0.00005 -0.00002 0.00003 2.78611 R34 2.62608 0.00000 0.00004 0.00000 0.00004 2.62612 R35 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62417 0.00002 -0.00003 0.00004 0.00001 2.62418 R37 2.04811 0.00000 0.00000 0.00001 0.00001 2.04812 R38 2.04233 -0.00002 0.00005 -0.00007 -0.00002 2.04232 R39 2.04066 -0.00001 0.00001 -0.00002 -0.00001 2.04065 R40 2.65896 0.00002 -0.00007 0.00008 0.00002 2.65898 R41 2.65802 -0.00001 0.00001 0.00002 0.00003 2.65805 R42 2.04310 -0.00001 0.00004 -0.00005 -0.00001 2.04309 R43 2.62215 0.00003 -0.00005 0.00005 -0.00000 2.62215 R44 2.04938 -0.00002 0.00007 -0.00009 -0.00002 2.04936 R45 2.62417 0.00000 -0.00001 -0.00002 -0.00002 2.62415 R46 2.04695 0.00000 -0.00000 -0.00001 -0.00001 2.04693 R47 2.65805 -0.00001 -0.00000 0.00002 0.00002 2.65807 R48 2.04925 -0.00001 0.00003 -0.00003 -0.00000 2.04925 R49 2.65565 0.00002 -0.00004 0.00005 0.00001 2.65566 R50 2.04949 -0.00001 0.00003 -0.00003 0.00000 2.04949 R51 2.70562 -0.00002 0.00006 -0.00009 -0.00003 2.70559 A1 1.55756 -0.00002 0.00007 -0.00012 -0.00005 1.55751 A2 1.87642 0.00001 0.00014 -0.00021 -0.00007 1.87635 A3 2.10093 0.00003 0.00021 -0.00007 0.00014 2.10107 A4 1.90650 -0.00003 -0.00009 0.00004 -0.00005 1.90644 A5 2.27557 -0.00000 -0.00011 0.00003 -0.00007 2.27550 A6 1.96313 -0.00003 0.00016 -0.00017 -0.00002 1.96311 A7 1.79256 0.00001 0.00030 -0.00032 -0.00002 1.79255 A8 1.79301 -0.00008 0.00045 -0.00056 -0.00011 1.79290 A9 1.87049 -0.00002 0.00013 -0.00019 -0.00006 1.87043 A10 1.90384 0.00005 0.00003 0.00015 0.00018 1.90402 A11 1.93083 -0.00001 -0.00002 0.00006 0.00004 1.93087 A12 1.91957 -0.00002 0.00019 -0.00027 -0.00008 1.91949 A13 1.90988 0.00002 -0.00012 0.00004 -0.00008 1.90980 A14 1.92838 -0.00001 -0.00021 0.00021 -0.00000 1.92837 A15 1.94490 0.00001 -0.00007 0.00005 -0.00002 1.94488 A16 1.97915 -0.00001 0.00018 -0.00023 -0.00005 1.97911 A17 1.85206 -0.00001 0.00005 -0.00009 -0.00004 1.85202 A18 1.91815 -0.00001 0.00003 -0.00005 -0.00002 1.91813 A19 1.89593 -0.00000 -0.00002 0.00009 0.00008 1.89601 A20 1.86924 0.00001 -0.00018 0.00024 0.00006 1.86930 A21 1.95463 0.00004 0.00010 -0.00003 0.00007 1.95470 A22 1.88946 0.00000 0.00008 0.00004 0.00012 1.88958 A23 1.87324 -0.00002 -0.00014 0.00005 -0.00010 1.87314 A24 1.89634 -0.00001 0.00002 -0.00000 0.00002 1.89636 A25 1.94211 -0.00001 -0.00017 0.00008 -0.00009 1.94202 A26 1.90697 -0.00000 0.00011 -0.00014 -0.00003 1.90695 A27 2.14585 0.00003 -0.00013 0.00017 0.00004 2.14589 A28 2.10967 -0.00002 0.00007 -0.00009 -0.00002 2.10964 A29 2.02766 -0.00001 0.00006 -0.00008 -0.00001 2.02765 A30 1.92736 0.00002 -0.00024 0.00024 0.00001 1.92736 A31 1.93240 -0.00001 0.00004 -0.00007 -0.00003 1.93237 A32 1.91821 -0.00001 0.00007 -0.00010 -0.00002 1.91819 A33 1.89937 -0.00000 0.00005 -0.00003 0.00002 1.89939 A34 1.89589 -0.00000 0.00007 -0.00004 0.00003 1.89592 A35 1.88977 0.00001 0.00002 -0.00001 0.00001 1.88978 A36 1.97860 0.00002 -0.00011 0.00014 0.00003 1.97863 A37 2.10694 -0.00004 0.00016 -0.00016 -0.00000 2.10694 A38 2.19705 0.00001 -0.00006 0.00002 -0.00003 2.19702 A39 2.08120 -0.00000 -0.00003 0.00004 0.00001 2.08120 A40 2.04056 -0.00001 0.00007 -0.00009 -0.00002 2.04054 A41 2.16143 0.00001 -0.00005 0.00006 0.00001 2.16144 A42 2.13328 0.00001 -0.00004 0.00005 0.00001 2.13329 A43 2.05863 0.00001 -0.00012 0.00010 -0.00002 2.05861 A44 2.09126 -0.00002 0.00016 -0.00015 0.00001 2.09127 A45 1.99852 0.00000 -0.00003 0.00002 -0.00000 1.99851 A46 2.07673 -0.00001 -0.00003 0.00002 -0.00001 2.07672 A47 2.20793 0.00001 0.00006 -0.00004 0.00001 2.20795 A48 2.04649 0.00000 0.00002 -0.00000 0.00002 2.04650 A49 2.11178 -0.00000 0.00004 -0.00001 0.00003 2.11181 A50 2.12492 -0.00000 -0.00006 0.00001 -0.00005 2.12488 A51 2.06759 -0.00000 0.00003 -0.00002 0.00001 2.06760 A52 2.12095 0.00000 0.00004 -0.00002 0.00002 2.12097 A53 2.09465 0.00000 -0.00007 0.00003 -0.00003 2.09461 A54 1.92938 0.00006 -0.00020 0.00030 0.00010 1.92948 A55 2.14386 -0.00004 0.00009 -0.00018 -0.00008 2.14377 A56 2.20993 -0.00002 0.00011 -0.00012 -0.00001 2.20992 A57 1.92695 0.00003 -0.00009 0.00012 0.00003 1.92698 A58 2.10480 -0.00003 0.00012 -0.00018 -0.00005 2.10474 A59 2.25143 0.00000 -0.00003 0.00005 0.00002 2.25145 A60 2.06874 0.00001 -0.00002 0.00003 0.00001 2.06875 A61 2.08454 0.00000 0.00004 -0.00002 0.00002 2.08456 A62 2.12991 -0.00001 -0.00002 -0.00001 -0.00003 2.12988 A63 2.12491 0.00002 0.00001 0.00001 0.00002 2.12493 A64 2.08858 -0.00002 -0.00002 -0.00000 -0.00003 2.08855 A65 2.06970 -0.00001 0.00001 -0.00001 0.00001 2.06971 A66 2.00329 0.00004 -0.00045 0.00054 0.00008 2.00338 A67 2.12312 -0.00002 0.00022 -0.00027 -0.00006 2.12307 A68 2.15676 -0.00002 0.00024 -0.00026 -0.00003 2.15673 A69 2.11117 0.00000 -0.00001 0.00001 0.00000 2.11117 A70 2.10033 0.00001 -0.00003 0.00007 0.00004 2.10037 A71 2.07166 -0.00001 0.00004 -0.00007 -0.00004 2.07163 A72 2.11100 0.00001 -0.00006 0.00006 -0.00001 2.11100 A73 2.07473 -0.00000 -0.00007 0.00004 -0.00003 2.07470 A74 2.09745 -0.00000 0.00014 -0.00010 0.00004 2.09749 A75 2.09286 -0.00001 0.00007 -0.00009 -0.00002 2.09284 A76 2.09828 0.00001 0.00004 -0.00002 0.00002 2.09830 A77 2.09204 0.00001 -0.00010 0.00010 0.00000 2.09204 A78 2.09289 -0.00001 0.00010 -0.00010 -0.00000 2.09288 A79 2.09872 0.00000 -0.00001 0.00001 0.00000 2.09873 A80 2.09157 0.00000 -0.00009 0.00009 0.00000 2.09157 A81 2.08874 0.00001 -0.00010 0.00013 0.00002 2.08876 A82 2.09636 -0.00002 0.00003 -0.00008 -0.00004 2.09631 A83 2.09809 0.00001 0.00007 -0.00005 0.00002 2.09811 A84 3.14033 0.00007 0.00010 0.00111 0.00121 3.14154 A85 3.14142 -0.00002 -0.00006 0.00029 0.00023 3.14165 D1 0.00645 0.00000 0.00004 0.00011 0.00015 0.00660 D2 3.11298 0.00000 -0.00017 0.00023 0.00007 3.11304 D3 -0.00372 -0.00000 0.00012 -0.00021 -0.00009 -0.00381 D4 3.13345 0.00000 0.00022 -0.00003 0.00019 3.13364 D5 -2.79613 0.00001 -0.00101 0.00034 -0.00067 -2.79680 D6 -0.71853 -0.00000 -0.00069 -0.00001 -0.00071 -0.71924 D7 1.40610 0.00001 -0.00094 0.00038 -0.00056 1.40554 D8 3.12104 0.00001 0.00085 0.00022 0.00106 3.12210 D9 -0.00191 0.00001 0.00007 0.00011 0.00017 -0.00173 D10 -0.98926 -0.00001 0.00084 -0.00040 0.00044 -0.98882 D11 1.10103 0.00000 0.00099 -0.00040 0.00059 1.10162 D12 -3.12566 -0.00001 0.00108 -0.00051 0.00057 -3.12509 D13 2.12922 -0.00000 0.00181 -0.00026 0.00154 2.13076 D14 -2.06367 0.00001 0.00196 -0.00026 0.00170 -2.06198 D15 -0.00718 -0.00000 0.00205 -0.00037 0.00168 -0.00551 D16 -0.00297 -0.00001 -0.00004 0.00007 0.00003 -0.00294 D17 -3.13837 -0.00000 -0.00022 0.00003 -0.00019 -3.13856 D18 -3.12344 -0.00001 -0.00093 -0.00005 -0.00098 -3.12442 D19 0.02434 -0.00001 -0.00111 -0.00009 -0.00120 0.02314 D20 -0.00728 -0.00001 -0.00018 0.00003 -0.00016 -0.00744 D21 -3.11167 -0.00000 0.00003 -0.00010 -0.00007 -3.11174 D22 0.00441 0.00000 0.00028 -0.00019 0.00009 0.00450 D23 -3.13384 0.00000 -0.00001 0.00001 -0.00000 -3.13384 D24 0.00627 -0.00001 -0.00008 -0.00025 -0.00033 0.00594 D25 -3.13995 -0.00000 0.00005 0.00001 0.00006 -3.13988 D26 0.00631 -0.00000 0.00000 -0.00021 -0.00021 0.00610 D27 3.14142 -0.00000 0.00018 -0.00017 0.00001 3.14144 D28 -0.00801 0.00001 0.00005 0.00030 0.00034 -0.00767 D29 3.13830 -0.00000 -0.00008 0.00002 -0.00005 3.13825 D30 -0.92277 0.00002 0.00020 0.00002 0.00022 -0.92255 D31 1.25251 0.00001 0.00032 -0.00018 0.00014 1.25265 D32 -2.98359 0.00002 0.00023 -0.00007 0.00016 -2.98343 D33 -2.99020 -0.00001 -0.00002 0.00010 0.00008 -2.99011 D34 -0.81492 -0.00002 0.00011 -0.00010 0.00001 -0.81491 D35 1.23217 -0.00001 0.00001 0.00002 0.00003 1.23220 D36 1.17162 0.00000 0.00019 -0.00001 0.00019 1.17180 D37 -2.93629 -0.00000 0.00032 -0.00021 0.00011 -2.93618 D38 -0.88920 0.00000 0.00022 -0.00009 0.00013 -0.88907 D39 1.14961 0.00002 0.00031 0.00018 0.00049 1.15010 D40 -0.93665 0.00000 0.00013 0.00015 0.00028 -0.93637 D41 -3.03690 0.00002 0.00008 0.00027 0.00035 -3.03655 D42 -3.08680 0.00001 0.00060 -0.00013 0.00047 -3.08633 D43 1.11012 -0.00001 0.00041 -0.00015 0.00026 1.11038 D44 -0.99013 0.00001 0.00037 -0.00003 0.00033 -0.98979 D45 -0.97651 0.00001 0.00044 -0.00012 0.00032 -0.97619 D46 -3.06277 -0.00001 0.00026 -0.00015 0.00011 -3.06266 D47 1.12017 0.00001 0.00021 -0.00003 0.00018 1.12035 D48 -3.10054 -0.00001 0.00092 -0.00035 0.00058 -3.09996 D49 0.04592 -0.00001 0.00066 -0.00002 0.00064 0.04655 D50 1.12564 0.00001 0.00085 -0.00017 0.00068 1.12632 D51 -2.01109 0.00001 0.00058 0.00016 0.00074 -2.01035 D52 -0.99041 0.00003 0.00082 0.00001 0.00083 -0.98958 D53 2.15605 0.00003 0.00055 0.00033 0.00089 2.15693 D54 1.12835 -0.00000 0.00041 -0.00044 -0.00003 1.12832 D55 -0.97653 -0.00001 0.00048 -0.00052 -0.00004 -0.97657 D56 -3.06348 -0.00000 0.00039 -0.00040 -0.00001 -3.06349 D57 -1.08075 0.00001 0.00020 -0.00014 0.00006 -1.08069 D58 3.09755 0.00000 0.00027 -0.00022 0.00006 3.09761 D59 1.01060 0.00001 0.00018 -0.00010 0.00008 1.01069 D60 -3.12060 -0.00001 0.00041 -0.00046 -0.00005 -3.12065 D61 1.05771 -0.00001 0.00049 -0.00054 -0.00005 1.05766 D62 -1.02924 -0.00000 0.00040 -0.00042 -0.00002 -1.02927 D63 1.96256 0.00000 -0.00016 0.00009 -0.00007 1.96249 D64 -1.21877 -0.00000 -0.00039 0.00023 -0.00016 -1.21893 D65 -2.13096 0.00000 -0.00009 -0.00005 -0.00015 -2.13111 D66 0.97090 -0.00000 -0.00033 0.00009 -0.00024 0.97067 D67 -0.07448 0.00000 -0.00020 0.00017 -0.00003 -0.07451 D68 3.02738 0.00000 -0.00043 0.00031 -0.00012 3.02726 D69 -0.00088 0.00000 0.00003 -0.00005 -0.00002 -0.00091 D70 3.14157 0.00000 -0.00013 0.00015 0.00001 3.14158 D71 3.13606 0.00000 0.00028 -0.00036 -0.00008 3.13598 D72 -0.00467 0.00000 0.00012 -0.00016 -0.00004 -0.00471 D73 3.14124 -0.00000 0.00005 -0.00005 0.00000 3.14124 D74 0.00726 0.00000 0.00010 -0.00010 0.00000 0.00726 D75 0.00419 0.00000 -0.00019 0.00025 0.00006 0.00425 D76 -3.12979 0.00000 -0.00014 0.00020 0.00006 -3.12974 D77 -3.13891 -0.00000 -0.00014 0.00018 0.00003 -3.13888 D78 0.00283 -0.00000 -0.00013 0.00016 0.00003 0.00286 D79 0.00184 -0.00000 0.00002 -0.00002 -0.00000 0.00184 D80 -3.13961 0.00000 0.00002 -0.00003 -0.00001 -3.13962 D81 -0.00100 -0.00000 0.00013 -0.00016 -0.00003 -0.00103 D82 -3.14140 0.00000 0.00002 -0.00003 -0.00001 -3.14141 D83 3.13284 -0.00000 0.00008 -0.00011 -0.00003 3.13281 D84 -0.00755 -0.00000 -0.00003 0.00002 -0.00001 -0.00756 D85 0.00057 -0.00000 -0.00024 0.00027 0.00003 0.00060 D86 -3.13612 -0.00000 -0.00036 0.00007 -0.00028 -3.13640 D87 3.13853 0.00000 0.00007 0.00005 0.00012 3.13865 D88 0.00184 -0.00000 -0.00004 -0.00014 -0.00019 0.00165 D89 -3.05855 -0.00001 -0.00108 -0.00077 -0.00185 -3.06040 D90 0.08379 -0.00001 -0.00098 -0.00093 -0.00191 0.08189 D91 0.08682 -0.00001 -0.00140 -0.00054 -0.00195 0.08488 D92 -3.05402 -0.00002 -0.00130 -0.00070 -0.00200 -3.05602 D93 -3.14135 -0.00000 0.00010 -0.00014 -0.00004 -3.14139 D94 0.00171 0.00000 -0.00009 0.00012 0.00004 0.00174 D95 0.00009 -0.00000 0.00009 -0.00012 -0.00003 0.00006 D96 -3.14003 -0.00000 -0.00010 0.00014 0.00004 -3.13999 D97 3.14097 0.00000 -0.00017 0.00023 0.00005 3.14102 D98 -0.00210 0.00000 0.00001 -0.00004 -0.00002 -0.00212 D99 -0.00180 0.00000 -0.00007 0.00010 0.00003 -0.00177 D100 3.13831 -0.00000 0.00012 -0.00016 -0.00004 3.13827 D101 -3.13711 -0.00000 -0.00002 -0.00012 -0.00015 -3.13725 D102 0.01071 -0.00000 -0.00009 -0.00020 -0.00029 0.01043 D103 0.00375 -0.00000 -0.00012 0.00003 -0.00009 0.00365 D104 -3.13162 -0.00000 -0.00019 -0.00004 -0.00023 -3.13185 D105 3.13799 0.00000 0.00001 0.00011 0.00012 3.13811 D106 -0.00165 0.00000 -0.00000 0.00012 0.00011 -0.00153 D107 -0.00288 -0.00000 0.00010 -0.00004 0.00006 -0.00281 D108 3.14067 -0.00000 0.00009 -0.00004 0.00006 3.14073 D109 -0.00210 -0.00000 0.00006 -0.00000 0.00006 -0.00204 D110 -3.14066 -0.00000 0.00000 -0.00001 -0.00001 -3.14067 D111 3.13337 0.00000 0.00013 0.00007 0.00019 3.13356 D112 -0.00520 0.00000 0.00007 0.00006 0.00013 -0.00507 D113 0.00037 0.00000 -0.00002 0.00002 -0.00000 0.00037 D114 -3.14007 -0.00000 -0.00002 -0.00000 -0.00002 -3.14010 D115 3.13998 0.00000 -0.00001 0.00002 0.00000 3.13999 D116 -0.00046 -0.00000 -0.00001 -0.00000 -0.00002 -0.00048 D117 -0.00048 0.00000 0.00002 -0.00002 0.00000 -0.00048 D118 -3.14108 0.00000 -0.00003 0.00002 -0.00001 -3.14110 D119 3.13810 0.00000 0.00008 -0.00001 0.00007 3.13817 D120 -0.00251 0.00000 0.00003 0.00003 0.00006 -0.00245 D121 0.00133 -0.00000 -0.00004 0.00001 -0.00003 0.00130 D122 -3.14125 -0.00000 0.00001 -0.00003 -0.00002 -3.14126 D123 -3.14140 0.00000 -0.00004 0.00003 -0.00001 -3.14141 D124 -0.00080 -0.00000 0.00001 -0.00001 0.00001 -0.00079 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.008038 0.000006 NO RMS Displacement 0.001438 0.000004 NO Predicted change in Energy=-2.551660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761290 -1.779986 2.576091 2 9 0 -3.576231 -1.123501 1.749558 3 9 0 -7.050808 -1.127671 -1.411040 4 8 0 -0.881530 0.264530 -1.285465 5 7 0 -2.116172 2.064895 0.702337 6 7 0 1.549995 -1.023732 0.244037 7 7 0 -1.795606 2.767253 -0.420566 8 7 0 -3.442456 3.818250 0.720921 9 7 0 8.660769 1.012321 -1.652215 10 6 0 -1.571805 -0.220658 -0.149135 11 6 0 -0.893838 -1.578794 0.260869 12 6 0 -1.436821 0.811044 1.007073 13 6 0 -3.057755 -0.468640 -0.480718 14 6 0 -0.816591 -2.551373 -0.930530 15 6 0 0.478286 -1.404364 0.872895 16 6 0 -3.986869 -0.903607 0.469696 17 6 0 -3.547647 -0.269505 -1.777543 18 6 0 2.663943 -0.994006 1.066250 19 6 0 -5.327068 -1.132401 0.191935 20 6 0 -4.885348 -0.485447 -2.108736 21 6 0 -3.098650 2.708249 1.362846 22 6 0 2.423693 -1.372534 2.365959 23 6 0 -5.753051 -0.913443 -1.112603 24 6 0 3.958387 -0.571846 0.500658 25 6 0 -2.622007 3.803976 -0.362240 26 6 0 5.144809 -0.611823 1.256075 27 6 0 4.021573 -0.114323 -0.827930 28 6 0 6.353532 -0.205704 0.708863 29 6 0 5.225781 0.293655 -1.386278 30 6 0 6.403272 0.251747 -0.620333 31 6 0 7.648264 0.671239 -1.189439 32 1 0 -1.535177 -2.018172 1.029421 33 1 0 -0.377452 1.024804 1.162455 34 1 0 -1.865114 0.426545 1.931678 35 1 0 -0.165103 -2.150263 -1.707776 36 1 0 -1.808749 -2.721790 -1.355328 37 1 0 -0.415160 -3.513196 -0.600407 38 1 0 -1.067190 1.222532 -1.355769 39 1 0 -2.850071 0.056593 -2.539206 40 1 0 -6.007538 -1.467626 0.964892 41 1 0 -5.252208 -0.327877 -3.116333 42 1 0 -3.519252 2.342435 2.288745 43 1 0 3.112803 -1.430364 3.195352 44 1 0 -2.625105 4.570457 -1.124732 45 1 0 5.130414 -0.968096 2.280258 46 1 0 3.111155 -0.082394 -1.413951 47 1 0 7.260844 -0.242321 1.301650 48 1 0 5.261160 0.645747 -2.411466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464103 0.000000 3 F 8.794975 4.697029 0.000000 4 O 4.668030 4.289453 6.325660 0.000000 5 N 5.154982 3.659825 6.245756 2.952458 0.000000 6 N 2.575354 5.343664 8.759218 3.148223 4.815645 7 N 6.016231 4.797711 6.615786 2.801287 1.362710 8 N 7.242470 5.049445 6.482870 4.817972 2.198552 9 N 9.384951 12.879362 15.858479 9.578578 11.081257 10 C 3.911736 2.904804 5.695134 1.415320 2.499018 11 C 2.853099 3.101406 6.395864 2.406064 3.868522 12 C 3.742585 2.978393 6.412701 2.421312 1.458260 13 C 5.064466 2.381552 4.152624 2.433333 2.950423 14 C 3.921879 4.103329 6.412744 2.838927 5.066073 15 C 1.766934 4.157708 7.872749 3.048414 4.335443 16 C 5.267823 1.361993 3.602095 3.753433 3.516481 17 C 6.308932 3.629128 3.625315 2.763243 3.694367 18 C 2.552934 6.278810 10.026526 4.436762 5.686722 19 C 6.570514 2.343437 2.353897 4.888448 4.559941 20 C 7.450365 4.123995 2.363990 4.155815 4.698373 21 C 6.042793 3.880714 6.166707 4.230950 1.347384 22 C 1.724459 6.036643 10.202541 5.190122 5.932447 23 C 7.536179 3.602032 1.348752 5.014899 5.038987 24 C 3.998557 7.657320 11.187757 5.226333 6.625205 25 C 7.159686 5.445206 6.710842 4.050838 2.100856 26 C 4.724647 8.749965 12.494506 6.598802 7.758433 27 C 4.999123 8.086316 11.133935 4.938956 6.690487 28 C 6.102301 10.026245 13.602218 7.519613 8.768782 29 C 6.319179 9.450778 12.358617 6.108212 7.836062 30 C 6.795368 10.348824 13.547703 7.315115 8.810101 31 C 8.223025 11.740873 14.810398 8.540025 10.043171 32 H 2.778971 2.341994 6.096804 3.316123 4.137146 33 H 3.340949 3.897704 7.469251 2.612360 2.077654 34 H 3.490278 2.315973 6.362450 3.368040 2.063613 35 H 4.398502 4.964191 6.967545 2.553984 5.232864 36 H 4.790423 3.913929 5.479370 3.127734 5.219276 37 H 3.805022 4.607098 7.097865 3.867560 5.975423 38 H 5.274274 4.630574 6.428857 0.978356 2.458808 39 H 6.525428 4.507042 4.507929 2.343130 3.883231 40 H 6.964952 2.577863 2.617066 5.860071 5.262164 41 H 8.406810 5.207573 2.604353 4.775547 5.490202 42 H 5.949787 3.508089 6.180772 4.904105 2.135967 43 H 2.456692 6.850376 11.162860 6.237394 6.765659 44 H 8.092706 6.448825 7.220629 4.648323 3.142457 45 H 4.453754 8.724188 12.729230 7.097691 8.012607 46 H 4.931948 7.470798 10.215582 4.009788 6.034440 47 H 6.799472 10.882063 14.593352 8.558523 9.675270 48 H 7.142040 9.926925 12.479199 6.256664 8.132328 6 7 8 9 10 6 N 0.000000 7 N 5.099638 0.000000 8 N 6.971139 2.262677 0.000000 9 N 7.635731 10.673917 12.648837 0.000000 10 C 3.247329 3.008550 4.535319 10.415615 0.000000 11 C 2.506132 4.490620 5.986250 10.082870 1.572347 12 C 3.587436 2.448189 3.625982 10.443833 1.555457 13 C 4.697314 3.473851 4.468708 11.869686 1.542560 14 C 3.051889 5.431972 7.084812 10.150915 2.571606 15 C 1.299578 4.924025 6.532306 8.897728 2.578484 16 C 5.542763 4.366854 4.759773 12.966728 2.584939 17 C 5.535486 3.759380 4.791986 12.276164 2.560870 18 C 1.384846 6.020404 7.782363 6.883118 4.474012 19 C 6.878119 5.296573 5.323583 14.270959 3.879382 20 C 6.873058 4.793379 5.348898 13.636311 3.858720 21 C 6.065420 2.209517 1.327544 12.257679 3.632609 22 C 2.321112 6.534909 8.003880 7.793225 4.859682 23 C 7.428803 5.448652 5.575803 14.551905 4.346383 24 C 2.463820 6.716150 8.607784 5.408959 5.579300 25 C 6.409363 1.327078 1.358889 11.694375 4.164855 26 C 3.757204 7.899281 9.677452 4.843342 6.873174 27 C 2.843384 6.504536 8.577634 4.844679 5.635418 28 C 4.894813 8.747715 10.590266 3.518752 7.971658 29 C 4.231410 7.506741 9.591736 3.519424 6.928362 30 C 5.091981 8.578419 10.557332 2.596064 8.002939 31 C 6.489735 9.704180 11.685771 1.164330 9.321340 32 H 3.335270 5.007053 6.147903 10.969611 2.149742 33 H 2.958892 2.748317 4.170437 9.466359 2.167469 34 H 4.076077 3.319156 3.931616 11.134704 2.198792 35 H 2.831997 5.338297 7.229299 9.375555 2.851587 36 H 4.089319 5.568083 7.053505 11.119466 2.786881 37 H 3.282126 6.432886 8.041178 10.196033 3.518846 38 H 3.801938 1.947141 4.085620 9.734744 1.947665 39 H 5.317342 3.598362 5.012925 11.584455 2.724569 40 H 7.604800 6.131400 5.880446 15.104920 4.740434 41 H 7.618810 5.366106 5.932124 14.053850 4.728756 42 H 6.419438 3.239104 2.154530 12.870636 4.037977 43 H 3.364220 7.401846 8.754552 7.761800 5.881711 44 H 7.113364 2.106055 2.154139 11.845232 5.001602 45 H 4.119307 8.319677 9.941567 5.643562 7.168008 46 H 2.464196 5.760521 7.919756 5.661570 4.852730 47 H 5.860285 9.697569 11.462378 3.501319 8.951029 48 H 4.859177 7.632982 9.779037 3.502596 7.249704 11 12 13 14 15 11 C 0.000000 12 C 2.561831 0.000000 13 C 2.542624 2.545297 0.000000 14 C 1.539906 3.929993 3.092399 0.000000 15 C 1.512523 2.931497 3.900185 2.498936 0.000000 16 C 3.172748 3.119543 1.398476 3.837503 4.511202 17 C 3.593337 3.657493 1.400502 3.658281 4.951855 18 C 3.694377 4.480846 5.950374 4.304259 2.232236 19 C 4.456181 4.424415 2.458214 4.859816 5.851479 20 C 4.768919 4.825089 2.447615 4.712855 6.205087 21 C 4.945128 2.547084 3.673285 6.175031 5.472488 22 C 3.934457 4.638766 6.242345 4.770319 2.452521 23 C 5.093238 5.108495 2.803881 5.204287 6.558413 24 C 4.961404 5.592595 7.085197 5.363510 3.597603 25 C 5.687622 3.498189 4.296412 6.631210 6.185805 26 C 6.196025 6.738280 8.385644 6.639382 4.748830 27 C 5.243226 5.832461 7.096688 5.418262 4.136652 28 C 7.389887 7.862080 9.489814 7.720131 5.998516 29 C 6.608244 7.098316 8.367682 6.694187 5.525019 30 C 7.574642 8.026725 9.489441 7.751137 6.330710 31 C 8.951734 9.347887 10.789831 9.061238 7.744026 32 H 1.093179 2.831013 2.645716 2.154548 2.110757 33 H 2.803254 1.091834 3.480577 4.166830 2.591716 34 H 2.785025 1.089114 2.836089 4.261413 3.156703 35 H 2.175591 4.213907 3.563842 1.090613 2.762278 36 H 2.180733 4.266167 2.720597 1.092645 3.454145 37 H 2.170908 4.725128 4.033232 1.093267 2.723240 38 H 3.238981 2.426720 2.754656 3.806046 3.775715 39 H 3.787052 3.891345 2.134567 3.677549 4.985458 40 H 5.163133 5.107403 3.433508 5.631436 6.486786 41 H 5.653820 5.732084 3.432478 5.421842 7.064795 42 H 5.136256 2.885197 3.973040 6.451161 5.658927 43 H 4.968540 5.523727 7.246668 5.806867 3.512144 44 H 6.536855 4.482165 5.098474 7.350436 7.022824 45 H 6.382984 6.922060 8.655551 6.941382 4.879886 46 H 4.591754 5.229118 6.251046 4.664412 3.729513 47 H 8.328759 8.766170 10.473851 8.692486 6.894727 48 H 7.069226 7.521747 8.612433 7.025226 6.153525 16 17 18 19 20 16 C 0.000000 17 C 2.375939 0.000000 18 C 6.678125 6.869929 0.000000 19 C 1.387670 2.791016 8.039890 0.000000 20 C 2.762323 1.394906 8.205545 2.430381 0.000000 21 C 3.825200 4.350938 6.855811 4.592110 5.044192 22 C 6.701568 7.351339 1.374862 8.053467 8.615793 23 C 2.371321 2.391779 8.694808 1.389685 1.388658 24 C 7.952241 7.849979 1.474347 9.307481 9.221066 25 C 4.971550 4.410571 7.280281 5.656172 5.154814 26 C 9.170119 9.212970 2.517299 10.538672 10.580263 27 C 8.151193 7.630133 2.490967 9.459053 9.006188 28 C 10.366685 10.208801 3.789750 11.728699 11.590061 29 C 9.473700 8.800186 3.773059 10.765082 10.166802 30 C 10.510853 10.031531 4.287078 11.839616 11.410159 31 C 11.857875 11.250746 5.718796 13.172720 12.620398 32 H 2.750698 3.871294 4.322370 3.983015 4.839516 33 H 4.150492 4.513199 3.651703 5.485813 5.770847 34 H 2.899749 4.132037 4.824862 4.176379 5.126255 35 H 4.571808 3.870881 4.127427 5.593820 5.021264 36 H 3.373531 3.035743 5.371616 4.159176 3.877410 37 H 4.551064 4.660436 4.313345 5.515690 5.605792 38 H 4.046890 2.925190 4.969967 5.107608 4.249998 39 H 3.356752 1.083089 6.671389 3.874061 2.149759 40 H 2.155560 3.873953 8.684997 1.082996 3.416311 41 H 3.846056 2.168246 8.977927 3.405510 1.083820 42 H 3.750253 4.832985 7.131496 4.442893 5.403793 43 H 7.623124 8.392787 2.219225 8.963298 9.643476 44 H 5.861910 4.970159 7.983589 6.446457 5.624867 45 H 9.295544 9.605338 2.749175 10.665224 10.945853 46 H 7.389484 6.671346 2.680006 8.653611 8.036743 47 H 11.297810 11.238579 4.663897 12.668040 12.618233 48 H 9.809569 8.878886 4.639918 11.047627 10.213856 21 22 23 24 25 21 C 0.000000 22 C 6.939402 0.000000 23 C 5.127411 8.897769 0.000000 24 C 7.829698 2.544746 9.850449 0.000000 25 C 2.098506 7.726475 5.711438 7.949466 0.000000 26 C 8.887570 3.035621 11.156387 1.407071 9.079739 27 C 7.966429 3.786454 9.811366 1.406580 7.727036 28 C 9.912748 4.421661 12.263278 2.431897 9.888635 29 C 9.093080 4.970629 11.048381 2.432263 8.657874 30 C 10.012688 5.233858 12.221955 2.812896 9.702608 31 C 11.232085 6.641837 13.494901 4.244630 10.769251 32 H 4.989457 4.227983 4.857896 5.705322 6.084022 33 H 3.206098 3.878410 6.150590 4.667630 3.884137 34 H 2.655439 4.671097 5.116568 6.079290 4.152347 35 H 6.452872 4.888971 5.754052 4.936776 6.580259 36 H 6.207869 5.795001 4.345866 6.428593 6.650807 37 H 7.054209 4.630426 5.959375 5.384403 7.646431 38 H 3.704735 5.724673 5.155465 5.650003 3.173076 39 H 4.724308 7.342726 3.376901 7.482701 4.339824 40 H 5.104696 8.547379 2.165149 10.016866 6.404130 41 H 5.823995 9.490326 2.146780 9.898344 5.619181 42 H 1.080747 7.008963 5.211504 8.222249 3.157352 43 H 7.685594 1.079866 9.870615 2.951854 8.540657 44 H 3.143265 8.543678 6.313268 8.510438 1.081156 45 H 9.059506 2.738111 11.400188 2.167402 9.479214 46 H 7.352549 4.052749 8.908177 2.150138 7.005649 47 H 10.771663 5.080173 13.252943 3.414146 10.807950 48 H 9.401371 5.911723 11.199596 3.414706 8.736021 26 27 28 29 30 26 C 0.000000 27 C 2.419141 0.000000 28 C 1.387582 2.794300 0.000000 29 C 2.794364 1.388638 2.431212 0.000000 30 C 2.418757 2.418593 1.406590 1.405316 0.000000 31 C 3.727475 3.728362 2.459454 2.459622 1.431734 32 H 6.830184 6.160508 8.100588 7.542592 8.419809 33 H 5.760441 4.960913 6.857553 6.198938 7.053663 34 H 7.118544 6.523883 8.333136 7.829896 8.655028 35 H 6.272669 4.737872 7.219006 5.927708 7.077834 36 H 7.721616 6.408563 8.787172 7.653657 8.764669 37 H 6.540470 5.593630 7.646494 6.850541 7.788851 38 H 6.983947 5.287844 7.833879 6.361228 7.569087 39 H 8.875193 7.083584 9.763455 8.161178 9.452223 40 H 11.188925 10.277583 12.427954 11.611097 12.629227 41 H 11.282577 9.554340 12.220485 10.638028 11.933826 42 H 9.211949 8.521348 10.317989 9.704581 10.549417 43 H 2.925724 4.329507 4.264358 5.331815 5.311886 44 H 9.638249 8.137173 10.333911 8.944040 10.020842 45 H 1.084476 3.408708 2.132262 3.878736 3.394349 46 H 3.397805 1.083189 3.877440 2.147980 3.402868 47 H 2.148537 3.878708 1.084414 3.413753 2.161840 48 H 3.878902 2.149854 3.413898 1.084543 2.160513 31 32 33 34 35 31 C 0.000000 32 H 9.823027 0.000000 33 H 8.370695 3.258486 0.000000 34 H 10.015269 2.626703 1.778414 0.000000 35 H 8.323356 3.063788 4.285367 4.772379 0.000000 36 H 10.048644 2.501389 4.735484 4.551879 1.775510 37 H 9.103585 2.479088 4.868527 4.902590 1.773805 38 H 8.734456 4.050963 2.618451 3.475282 3.509047 39 H 10.602580 4.332285 4.555609 4.593017 3.573589 40 H 13.989168 4.506582 6.160285 4.656419 6.460898 41 H 13.081794 5.818994 6.625785 6.125681 5.584242 42 H 11.815417 4.953519 3.588257 2.556229 6.885262 43 H 6.649327 5.161443 4.726775 5.461194 5.941682 44 H 10.988640 7.017005 4.780673 5.204924 7.180503 45 H 4.589748 6.862751 5.963029 7.141704 6.733827 46 H 4.604750 5.595150 4.475951 6.017932 3.885393 47 H 2.681457 8.977625 7.743936 9.172100 8.236600 48 H 2.681840 8.070091 6.686594 8.348337 6.144687 36 37 38 39 40 36 H 0.000000 37 H 1.771531 0.000000 38 H 4.013425 4.839714 0.000000 39 H 3.194578 4.736151 2.436925 0.000000 40 H 4.958446 6.157046 6.085184 4.956969 0.000000 41 H 4.548557 6.314521 4.797680 2.500231 4.304178 42 H 6.469271 7.229870 4.533131 5.383492 4.739274 43 H 6.826283 5.585024 6.724797 8.405478 9.389194 44 H 7.341422 8.396680 3.699876 4.735643 7.229511 45 H 8.027758 6.747529 7.511979 9.378985 11.226473 46 H 5.583485 4.986698 4.377760 6.068092 9.525142 47 H 9.770610 8.557890 8.863623 10.819987 13.329094 48 H 7.901857 7.266178 6.441675 8.133602 11.951975 41 42 43 44 45 41 H 0.000000 42 H 6.272844 0.000000 43 H 10.536900 7.683756 0.000000 44 H 5.904390 4.173177 9.359304 0.000000 45 H 11.718870 9.261556 2.263149 10.120158 0.000000 46 H 8.538397 7.971955 4.802364 7.391709 4.302214 47 H 13.270357 11.129501 4.712091 11.259758 2.454212 48 H 10.581856 10.102790 6.353117 8.902371 4.963251 46 47 48 46 H 0.000000 47 H 4.961852 0.000000 48 H 2.479465 4.309830 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691430 0.0621723 0.0589636 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8807271796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000089 0.000057 0.000012 Rot= 1.000000 -0.000040 -0.000006 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 773. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1637 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2514 997. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44131764 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023787 -0.000006205 0.000050513 2 9 -0.000003585 -0.000005731 -0.000005283 3 9 -0.000010587 -0.000000220 -0.000006465 4 8 -0.000030883 0.000014367 -0.000001332 5 7 0.000012650 -0.000008658 -0.000017644 6 7 -0.000011859 0.000009651 -0.000028468 7 7 0.000008168 -0.000002268 0.000042196 8 7 -0.000031508 0.000055200 0.000032487 9 7 0.000040928 0.000028598 0.000001903 10 6 0.000013973 0.000011168 -0.000025448 11 6 0.000000657 -0.000014939 0.000025363 12 6 -0.000017215 -0.000008352 0.000012899 13 6 0.000004832 -0.000008353 0.000076411 14 6 -0.000002646 0.000017387 0.000025904 15 6 0.000000013 0.000013518 -0.000069686 16 6 0.000026681 0.000013446 -0.000036351 17 6 -0.000004745 -0.000001841 -0.000009188 18 6 0.000032052 0.000014673 0.000012552 19 6 -0.000015105 -0.000003507 -0.000012001 20 6 0.000023879 0.000012071 -0.000017575 21 6 -0.000002506 -0.000016863 -0.000007096 22 6 -0.000023367 -0.000018751 -0.000019789 23 6 -0.000002042 -0.000008206 0.000032981 24 6 -0.000033682 0.000000046 -0.000009316 25 6 0.000005725 -0.000032873 -0.000031030 26 6 -0.000018408 -0.000008923 0.000020001 27 6 0.000005915 -0.000025465 0.000038410 28 6 0.000043524 0.000013510 -0.000013862 29 6 0.000002086 0.000019594 -0.000039723 30 6 0.000009661 0.000006371 0.000038220 31 6 -0.000055169 -0.000038873 -0.000019257 32 1 -0.000009408 0.000002065 -0.000013696 33 1 -0.000003943 -0.000004316 -0.000002198 34 1 0.000018322 -0.000001628 0.000004183 35 1 0.000004158 -0.000003142 -0.000015516 36 1 0.000000393 0.000001998 -0.000001622 37 1 0.000004644 0.000000969 -0.000002671 38 1 0.000010608 -0.000017042 0.000006725 39 1 -0.000010813 0.000001774 -0.000008817 40 1 0.000003728 0.000000188 0.000000135 41 1 0.000003076 0.000002727 0.000001375 42 1 0.000007972 -0.000005369 -0.000002873 43 1 -0.000013126 -0.000012191 0.000000526 44 1 -0.000000988 0.000001634 0.000008876 45 1 0.000006597 0.000009837 -0.000015604 46 1 -0.000002747 0.000004180 -0.000005261 47 1 -0.000009399 -0.000000524 -0.000005797 48 1 -0.000000296 -0.000000733 0.000011910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076411 RMS 0.000020020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042649 RMS 0.000010990 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.97D-07 DEPred=-2.55D-07 R= 7.74D-01 Trust test= 7.74D-01 RLast= 5.98D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00147 0.00243 0.00365 0.00624 0.00698 Eigenvalues --- 0.00947 0.01005 0.01175 0.01460 0.01507 Eigenvalues --- 0.01585 0.01690 0.01735 0.01899 0.02003 Eigenvalues --- 0.02013 0.02064 0.02089 0.02096 0.02108 Eigenvalues --- 0.02115 0.02130 0.02131 0.02139 0.02163 Eigenvalues --- 0.02167 0.02188 0.02197 0.02227 0.02231 Eigenvalues --- 0.02240 0.02332 0.02441 0.02448 0.02688 Eigenvalues --- 0.02895 0.03752 0.04178 0.04812 0.04964 Eigenvalues --- 0.05315 0.05515 0.05618 0.05771 0.05844 Eigenvalues --- 0.06745 0.07025 0.08016 0.09367 0.12862 Eigenvalues --- 0.14792 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16015 0.16056 0.16096 0.16216 0.17059 Eigenvalues --- 0.17552 0.18915 0.19177 0.21893 0.22213 Eigenvalues --- 0.22521 0.23049 0.23220 0.23650 0.24039 Eigenvalues --- 0.24204 0.24623 0.24866 0.24939 0.24999 Eigenvalues --- 0.25002 0.25142 0.25330 0.25475 0.25834 Eigenvalues --- 0.26348 0.26893 0.27425 0.28471 0.29970 Eigenvalues --- 0.30591 0.31875 0.32277 0.33155 0.34420 Eigenvalues --- 0.34521 0.34560 0.34653 0.34817 0.35096 Eigenvalues --- 0.35288 0.35417 0.35435 0.35510 0.35532 Eigenvalues --- 0.35596 0.35633 0.35719 0.35884 0.36023 Eigenvalues --- 0.36106 0.39603 0.40681 0.41125 0.41772 Eigenvalues --- 0.42160 0.42423 0.43338 0.44806 0.45439 Eigenvalues --- 0.45858 0.46136 0.46692 0.46922 0.47031 Eigenvalues --- 0.47391 0.47598 0.48347 0.48877 0.51229 Eigenvalues --- 0.51326 0.52761 0.53691 0.54716 0.58952 Eigenvalues --- 0.61224 0.64588 1.25612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.12251616D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11879 0.21330 -0.16902 -0.15243 -0.03566 RFO-DIIS coefs: -0.00064 0.00627 0.00592 0.00042 0.01304 Iteration 1 RMS(Cart)= 0.00116400 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33902 0.00004 0.00005 0.00006 0.00011 3.33913 R2 3.25875 -0.00003 0.00008 -0.00014 -0.00006 3.25870 R3 2.57379 -0.00001 0.00006 -0.00005 0.00000 2.57380 R4 2.54877 0.00001 -0.00012 0.00009 -0.00002 2.54875 R5 2.67457 -0.00001 -0.00009 0.00004 -0.00004 2.67453 R6 1.84883 -0.00002 0.00001 -0.00003 -0.00001 1.84881 R7 2.57515 -0.00003 -0.00001 -0.00006 -0.00007 2.57508 R8 2.75571 -0.00000 -0.00004 0.00005 0.00001 2.75573 R9 2.54619 0.00001 0.00007 -0.00003 0.00003 2.54622 R10 2.45585 0.00001 -0.00005 0.00006 0.00000 2.45585 R11 2.61698 0.00003 -0.00002 0.00005 0.00003 2.61701 R12 2.50781 -0.00000 0.00001 -0.00000 0.00001 2.50782 R13 2.50869 0.00003 -0.00009 0.00011 0.00002 2.50871 R14 2.56793 0.00003 -0.00003 0.00005 0.00003 2.56796 R15 2.20026 0.00004 -0.00001 0.00004 0.00003 2.20029 R16 2.97130 -0.00001 0.00012 -0.00013 -0.00001 2.97130 R17 2.93939 -0.00000 0.00001 0.00001 0.00002 2.93940 R18 2.91502 -0.00002 0.00011 -0.00011 -0.00001 2.91501 R19 2.91000 -0.00002 0.00005 -0.00008 -0.00004 2.90996 R20 2.85825 -0.00002 0.00002 -0.00005 -0.00004 2.85822 R21 2.06581 -0.00000 -0.00001 -0.00001 -0.00002 2.06579 R22 2.06327 -0.00000 0.00001 -0.00002 -0.00000 2.06326 R23 2.05813 -0.00000 -0.00001 -0.00001 -0.00001 2.05811 R24 2.64274 -0.00003 0.00003 -0.00007 -0.00004 2.64270 R25 2.64656 0.00002 0.00000 0.00003 0.00003 2.64660 R26 2.06096 0.00001 -0.00002 0.00004 0.00002 2.06098 R27 2.06480 -0.00000 -0.00001 -0.00000 -0.00001 2.06479 R28 2.06597 0.00000 -0.00001 0.00001 -0.00000 2.06597 R29 2.62232 0.00001 -0.00005 0.00004 -0.00001 2.62231 R30 2.63599 -0.00002 -0.00001 -0.00001 -0.00003 2.63596 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59811 0.00000 -0.00001 0.00002 0.00000 2.59812 R33 2.78611 -0.00001 0.00005 -0.00005 -0.00001 2.78611 R34 2.62612 -0.00001 0.00005 -0.00004 0.00001 2.62613 R35 2.04657 -0.00000 0.00001 -0.00001 -0.00000 2.04657 R36 2.62418 0.00002 0.00000 0.00003 0.00003 2.62421 R37 2.04812 -0.00000 0.00002 -0.00001 0.00000 2.04813 R38 2.04232 -0.00001 0.00001 -0.00003 -0.00002 2.04230 R39 2.04065 -0.00001 0.00001 -0.00002 -0.00001 2.04064 R40 2.65898 0.00001 -0.00002 0.00005 0.00003 2.65901 R41 2.65805 -0.00002 0.00007 -0.00007 -0.00000 2.65805 R42 2.04309 -0.00000 -0.00000 -0.00001 -0.00001 2.04308 R43 2.62215 0.00003 -0.00004 0.00007 0.00003 2.62218 R44 2.04936 -0.00002 0.00002 -0.00006 -0.00004 2.04932 R45 2.62415 0.00001 -0.00004 0.00004 -0.00000 2.62414 R46 2.04693 0.00000 -0.00002 0.00002 -0.00000 2.04693 R47 2.65807 -0.00001 0.00003 -0.00003 0.00000 2.65807 R48 2.04925 -0.00001 0.00002 -0.00003 -0.00002 2.04923 R49 2.65566 0.00001 -0.00000 0.00002 0.00002 2.65568 R50 2.04949 -0.00001 0.00003 -0.00004 -0.00002 2.04947 R51 2.70559 -0.00001 -0.00001 -0.00003 -0.00004 2.70555 A1 1.55751 -0.00001 -0.00001 -0.00003 -0.00004 1.55747 A2 1.87635 0.00000 -0.00001 -0.00002 -0.00003 1.87632 A3 2.10107 -0.00001 0.00009 -0.00002 0.00007 2.10114 A4 1.90644 -0.00000 0.00000 -0.00005 -0.00005 1.90640 A5 2.27550 0.00002 -0.00007 0.00007 -0.00001 2.27549 A6 1.96311 -0.00002 0.00007 -0.00011 -0.00004 1.96307 A7 1.79255 0.00001 0.00001 0.00002 0.00003 1.79258 A8 1.79290 -0.00003 0.00007 -0.00016 -0.00008 1.79282 A9 1.87043 0.00001 -0.00001 0.00002 0.00001 1.87045 A10 1.90402 0.00000 -0.00000 0.00013 0.00013 1.90415 A11 1.93087 -0.00001 0.00006 -0.00009 -0.00003 1.93084 A12 1.91949 -0.00001 -0.00001 -0.00006 -0.00006 1.91942 A13 1.90980 0.00000 -0.00003 -0.00001 -0.00004 1.90976 A14 1.92837 0.00001 -0.00001 0.00001 -0.00000 1.92837 A15 1.94488 0.00001 -0.00002 0.00006 0.00003 1.94492 A16 1.97911 -0.00001 -0.00001 -0.00002 -0.00003 1.97908 A17 1.85202 -0.00001 -0.00002 -0.00004 -0.00006 1.85196 A18 1.91813 -0.00001 0.00000 -0.00003 -0.00003 1.91810 A19 1.89601 -0.00000 0.00009 -0.00009 -0.00000 1.89601 A20 1.86930 0.00001 -0.00004 0.00013 0.00009 1.86939 A21 1.95470 -0.00002 0.00000 -0.00002 -0.00002 1.95468 A22 1.88958 0.00001 0.00008 -0.00003 0.00005 1.88963 A23 1.87314 0.00001 -0.00007 0.00010 0.00003 1.87317 A24 1.89636 0.00000 0.00002 -0.00003 -0.00001 1.89635 A25 1.94202 0.00001 -0.00007 0.00008 0.00000 1.94202 A26 1.90695 -0.00001 0.00005 -0.00010 -0.00005 1.90690 A27 2.14589 0.00003 0.00002 0.00007 0.00010 2.14598 A28 2.10964 -0.00003 -0.00001 -0.00006 -0.00007 2.10958 A29 2.02765 -0.00001 -0.00001 -0.00002 -0.00003 2.02762 A30 1.92736 0.00002 -0.00009 0.00016 0.00007 1.92744 A31 1.93237 -0.00000 0.00000 -0.00003 -0.00003 1.93235 A32 1.91819 -0.00000 0.00001 -0.00004 -0.00004 1.91815 A33 1.89939 -0.00001 0.00003 -0.00004 -0.00000 1.89939 A34 1.89592 -0.00001 0.00005 -0.00006 -0.00001 1.89591 A35 1.88978 0.00000 0.00000 -0.00000 0.00000 1.88978 A36 1.97863 0.00001 -0.00003 0.00006 0.00003 1.97866 A37 2.10694 -0.00003 0.00008 -0.00016 -0.00008 2.10686 A38 2.19702 0.00002 -0.00005 0.00009 0.00004 2.19706 A39 2.08120 -0.00000 0.00002 -0.00002 0.00001 2.08121 A40 2.04054 -0.00001 -0.00003 -0.00000 -0.00003 2.04051 A41 2.16144 0.00001 0.00000 0.00002 0.00002 2.16147 A42 2.13329 0.00001 0.00000 0.00002 0.00002 2.13331 A43 2.05861 0.00001 -0.00009 0.00013 0.00004 2.05865 A44 2.09127 -0.00002 0.00009 -0.00015 -0.00006 2.09121 A45 1.99851 0.00000 -0.00002 0.00002 -0.00000 1.99851 A46 2.07672 -0.00001 0.00001 -0.00003 -0.00001 2.07670 A47 2.20795 0.00001 0.00000 0.00001 0.00002 2.20796 A48 2.04650 0.00000 0.00002 -0.00001 0.00001 2.04651 A49 2.11181 -0.00000 0.00004 -0.00003 0.00001 2.11181 A50 2.12488 0.00000 -0.00006 0.00005 -0.00002 2.12486 A51 2.06760 -0.00000 0.00003 -0.00003 0.00000 2.06761 A52 2.12097 -0.00000 0.00004 -0.00004 -0.00000 2.12097 A53 2.09461 0.00000 -0.00007 0.00006 -0.00000 2.09461 A54 1.92948 0.00002 -0.00004 0.00011 0.00007 1.92955 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1.11038 0.00000 0.00027 -0.00008 0.00019 1.11057 D44 -0.98979 0.00001 0.00024 0.00001 0.00025 -0.98954 D45 -0.97619 -0.00000 0.00033 -0.00020 0.00013 -0.97605 D46 -3.06266 0.00000 0.00022 -0.00013 0.00009 -3.06257 D47 1.12035 0.00001 0.00019 -0.00004 0.00016 1.12051 D48 -3.09996 -0.00000 0.00062 -0.00035 0.00027 -3.09968 D49 0.04655 0.00000 0.00050 -0.00010 0.00039 0.04695 D50 1.12632 -0.00001 0.00061 -0.00031 0.00030 1.12662 D51 -2.01035 -0.00000 0.00049 -0.00007 0.00042 -2.00993 D52 -0.98958 0.00000 0.00065 -0.00024 0.00041 -0.98917 D53 2.15693 0.00000 0.00052 0.00001 0.00053 2.15746 D54 1.12832 -0.00000 0.00018 -0.00038 -0.00020 1.12812 D55 -0.97657 -0.00000 0.00020 -0.00042 -0.00023 -0.97679 D56 -3.06349 -0.00000 0.00019 -0.00038 -0.00019 -3.06367 D57 -1.08069 0.00000 0.00020 -0.00037 -0.00017 -1.08086 D58 3.09761 0.00000 0.00022 -0.00041 -0.00019 3.09741 D59 1.01069 0.00000 0.00021 -0.00036 -0.00015 1.01053 D60 -3.12065 -0.00000 0.00020 -0.00045 -0.00026 -3.12090 D61 1.05766 -0.00000 0.00021 -0.00050 -0.00028 1.05737 D62 -1.02927 -0.00000 0.00021 -0.00045 -0.00024 -1.02951 D63 1.96249 -0.00000 -0.00011 0.00012 0.00001 1.96250 D64 -1.21893 -0.00000 -0.00007 -0.00001 -0.00009 -1.21901 D65 -2.13111 0.00000 -0.00014 0.00015 0.00001 -2.13110 D66 0.97067 0.00000 -0.00011 0.00002 -0.00008 0.97058 D67 -0.07451 0.00000 -0.00006 0.00010 0.00004 -0.07447 D68 3.02726 0.00000 -0.00002 -0.00003 -0.00005 3.02721 D69 -0.00091 -0.00000 -0.00003 0.00003 0.00000 -0.00091 D70 3.14158 0.00000 -0.00006 0.00011 0.00005 -3.14155 D71 3.13598 -0.00000 0.00009 -0.00020 -0.00011 3.13587 D72 -0.00471 -0.00000 0.00006 -0.00012 -0.00006 -0.00477 D73 3.14124 -0.00000 0.00005 -0.00010 -0.00004 3.14120 D74 0.00726 -0.00000 0.00005 -0.00009 -0.00004 0.00721 D75 0.00425 0.00000 -0.00007 0.00013 0.00007 0.00432 D76 -3.12974 0.00000 -0.00007 0.00014 0.00007 -3.12967 D77 -3.13888 0.00000 -0.00005 0.00012 0.00007 -3.13881 D78 0.00286 0.00000 -0.00004 0.00011 0.00006 0.00292 D79 0.00184 0.00000 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0.00000 -0.00000 0.00003 0.00003 3.14105 D98 -0.00212 -0.00000 0.00001 -0.00003 -0.00002 -0.00214 D99 -0.00177 -0.00000 0.00002 -0.00002 0.00000 -0.00177 D100 3.13827 -0.00000 0.00003 -0.00008 -0.00004 3.13823 D101 -3.13725 -0.00000 -0.00007 -0.00007 -0.00014 -3.13740 D102 0.01043 -0.00000 -0.00016 -0.00013 -0.00029 0.01014 D103 0.00365 -0.00000 -0.00009 0.00002 -0.00008 0.00358 D104 -3.13185 -0.00000 -0.00018 -0.00004 -0.00022 -3.13207 D105 3.13811 0.00000 0.00005 0.00006 0.00012 3.13823 D106 -0.00153 0.00000 0.00004 0.00008 0.00012 -0.00141 D107 -0.00281 0.00000 0.00008 -0.00002 0.00005 -0.00276 D108 3.14073 0.00000 0.00006 -0.00001 0.00005 3.14078 D109 -0.00204 -0.00000 0.00006 -0.00003 0.00003 -0.00201 D110 -3.14067 0.00000 -0.00000 -0.00000 -0.00001 -3.14068 D111 3.13356 0.00000 0.00014 0.00003 0.00017 3.13374 D112 -0.00507 0.00000 0.00008 0.00006 0.00014 -0.00493 D113 0.00037 0.00000 -0.00002 0.00004 0.00002 0.00039 D114 -3.14010 -0.00000 -0.00002 -0.00001 -0.00003 -3.14012 D115 3.13999 0.00000 -0.00001 0.00002 0.00002 3.14001 D116 -0.00048 -0.00000 -0.00000 -0.00003 -0.00003 -0.00051 D117 -0.00048 0.00000 0.00000 0.00004 0.00004 -0.00043 D118 -3.14110 0.00000 -0.00003 0.00008 0.00005 -3.14105 D119 3.13817 0.00000 0.00006 0.00002 0.00008 3.13825 D120 -0.00245 0.00000 0.00003 0.00006 0.00008 -0.00237 D121 0.00130 -0.00000 -0.00002 -0.00005 -0.00007 0.00124 D122 -3.14126 -0.00000 0.00001 -0.00008 -0.00007 -3.14133 D123 -3.14141 -0.00000 -0.00002 0.00000 -0.00002 -3.14143 D124 -0.00079 -0.00000 0.00001 -0.00004 -0.00002 -0.00081 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.007168 0.000006 NO RMS Displacement 0.001164 0.000004 NO Predicted change in Energy=-1.325784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761172 -1.780203 2.575726 2 9 0 -3.576449 -1.122968 1.749516 3 9 0 -7.050790 -1.127713 -1.411324 4 8 0 -0.881687 0.264753 -1.285669 5 7 0 -2.116406 2.064759 0.702727 6 7 0 1.550001 -1.023655 0.243726 7 7 0 -1.796390 2.767312 -0.420165 8 7 0 -3.442098 3.818643 0.722736 9 7 0 8.661174 1.012287 -1.651438 10 6 0 -1.571823 -0.220526 -0.149321 11 6 0 -0.893845 -1.578711 0.260487 12 6 0 -1.436798 0.810949 1.007095 13 6 0 -3.057787 -0.468517 -0.480824 14 6 0 -0.816533 -2.551128 -0.931016 15 6 0 0.478261 -1.404315 0.872517 16 6 0 -3.986977 -0.903266 0.469583 17 6 0 -3.547591 -0.269717 -1.777754 18 6 0 2.663895 -0.994004 1.066045 19 6 0 -5.327157 -1.132098 0.191786 20 6 0 -4.885257 -0.485693 -2.109002 21 6 0 -3.098231 2.708302 1.364061 22 6 0 2.423571 -1.372824 2.365657 23 6 0 -5.753068 -0.913427 -1.112830 24 6 0 3.958384 -0.571835 0.500571 25 6 0 -2.622424 3.804286 -0.361030 26 6 0 5.144446 -0.609863 1.256686 27 6 0 4.022005 -0.116352 -0.828696 28 6 0 6.353231 -0.203906 0.709451 29 6 0 5.226245 0.291474 -1.387083 30 6 0 6.403366 0.251435 -0.620454 31 6 0 7.648398 0.670692 -1.189600 32 1 0 -1.535240 -2.018171 1.028928 33 1 0 -0.377432 1.024800 1.162363 34 1 0 -1.864844 0.426176 1.931692 35 1 0 -0.165195 -2.149874 -1.708328 36 1 0 -1.808709 -2.721677 -1.355704 37 1 0 -0.414909 -3.512905 -0.601000 38 1 0 -1.067587 1.222700 -1.355999 39 1 0 -2.849983 0.056148 -2.539487 40 1 0 -6.007687 -1.467141 0.964771 41 1 0 -5.252025 -0.328373 -3.116674 42 1 0 -3.518311 2.342310 2.290114 43 1 0 3.112631 -1.431045 3.195054 44 1 0 -2.625758 4.570955 -1.123327 45 1 0 5.129752 -0.964331 2.281469 46 1 0 3.111873 -0.085881 -1.415233 47 1 0 7.260242 -0.239002 1.302774 48 1 0 5.261943 0.641954 -2.412803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464251 0.000000 3 F 8.794832 4.697018 0.000000 4 O 4.668105 4.289505 6.325549 0.000000 5 N 5.154834 3.659111 6.245737 2.952671 0.000000 6 N 2.575431 5.343946 8.759202 3.148357 4.815758 7 N 6.016343 4.796915 6.615310 2.801532 1.362673 8 N 7.242108 5.048944 6.484081 4.818664 2.198629 9 N 9.384932 12.879644 15.858848 9.579081 11.081788 10 C 3.911693 2.904911 5.695148 1.415298 2.499016 11 C 2.853071 3.101818 6.395805 2.406056 3.868476 12 C 3.742425 2.978142 6.412805 2.421414 1.458268 13 C 5.064334 2.381540 4.152642 2.433284 2.950335 14 C 3.921826 4.103904 6.412704 2.838875 5.066083 15 C 1.766990 4.157999 7.872677 3.048444 4.335389 16 C 5.267806 1.361996 3.602101 3.753398 3.516043 17 C 6.308708 3.629119 3.625304 2.763123 3.694706 18 C 2.552959 6.278986 10.026482 4.436912 5.686767 19 C 6.570462 2.343413 2.353910 4.888381 4.559591 20 C 7.450141 4.123986 2.363996 4.155673 4.698634 21 C 6.042334 3.880193 6.167698 4.231438 1.347402 22 C 1.724429 6.036745 10.202410 5.190238 5.932428 23 C 7.536052 3.602028 1.348740 5.014811 5.038963 24 C 3.998573 7.657501 11.187773 5.226550 6.625373 25 C 7.159593 5.444483 6.711047 4.051347 2.100854 26 C 4.724685 8.749866 12.494408 6.598697 7.757606 27 C 4.999152 8.086838 11.134141 4.939662 6.691979 28 C 6.102362 10.026214 13.602165 7.519587 8.768218 29 C 6.319223 9.451260 12.358813 6.108833 7.837498 30 C 6.795401 10.349031 13.547761 7.315374 8.810532 31 C 8.223044 11.741074 14.810454 8.540280 10.043691 32 H 2.778979 2.342471 6.096642 3.316057 4.136965 33 H 3.340967 3.897610 7.469329 2.612433 2.077693 34 H 3.489821 2.315735 6.362732 3.368095 2.063635 35 H 4.398628 4.964662 6.967384 2.553904 5.232928 36 H 4.790282 3.914482 5.479346 3.127785 5.219366 37 H 3.804867 4.607826 7.097935 3.867474 5.975377 38 H 5.274490 4.630418 6.428547 0.978349 2.459154 39 H 6.525185 4.507063 4.507888 2.343025 3.883890 40 H 6.964959 2.577829 2.617079 5.860018 5.261659 41 H 8.406532 5.207566 2.604365 4.775377 5.490629 42 H 5.949005 3.507674 6.182242 4.904513 2.135923 43 H 2.456591 6.850422 11.162700 6.237563 6.765735 44 H 8.092681 6.448085 7.220711 4.648818 3.142440 45 H 4.453843 8.723879 12.729061 7.097360 8.010906 46 H 4.931965 7.471602 10.215926 4.011017 6.037044 47 H 6.799531 10.881859 14.593210 8.558319 9.674136 48 H 7.142073 9.927588 12.479506 6.257548 8.134551 6 7 8 9 10 6 N 0.000000 7 N 5.100050 0.000000 8 N 6.971252 2.262714 0.000000 9 N 7.635803 10.675055 12.649171 0.000000 10 C 3.247351 3.008482 4.535780 10.415873 0.000000 11 C 2.506144 4.490633 5.986543 10.083012 1.572343 12 C 3.587405 2.448210 3.626059 10.444011 1.555465 13 C 4.697326 3.473527 4.469451 11.870012 1.542557 14 C 3.051832 5.432025 7.085370 10.151053 2.571617 15 C 1.299580 4.924178 6.532299 8.897774 2.578440 16 C 5.542891 4.366172 4.759979 12.967028 2.584984 17 C 5.535363 3.759428 4.793565 12.276540 2.560834 18 C 1.384864 6.020836 7.782197 6.883115 4.474002 19 C 6.878210 5.295866 5.324020 14.271275 3.879414 20 C 6.872939 4.793257 5.350585 13.636683 3.858693 21 C 6.065370 2.209464 1.327553 12.257785 3.632944 22 C 2.321128 6.535258 8.003536 7.793170 4.859638 23 C 7.428810 5.448204 5.576950 14.552280 4.346409 24 C 2.463822 6.716776 8.607717 5.408957 5.579334 25 C 6.409670 1.327081 1.358904 11.695298 4.165056 26 C 3.757305 7.898882 9.676027 4.843133 6.872897 27 C 2.843253 6.506622 8.579274 4.844855 5.635895 28 C 4.894886 8.747600 10.589124 3.518454 7.971465 29 C 4.231296 7.508802 9.593353 3.519687 6.928776 30 C 5.091936 8.579380 10.557570 2.596058 8.003022 31 C 6.489659 9.705250 11.686134 1.164344 9.321423 32 H 3.335314 5.006887 6.148029 10.969727 2.149683 33 H 2.958895 2.748487 4.170252 9.466469 2.167469 34 H 4.075832 3.319161 3.931683 11.134604 2.198795 35 H 2.832098 5.338434 7.229893 9.375889 2.851576 36 H 4.089302 5.568158 7.054336 11.119730 2.786975 37 H 3.281890 6.432909 8.041625 10.195885 3.518838 38 H 3.802236 1.947503 4.086363 9.735520 1.947621 39 H 5.317152 3.598888 5.014885 11.584886 2.724543 40 H 7.604949 6.130551 5.880505 15.105218 4.740479 41 H 7.618613 5.366175 5.934193 14.054231 4.728710 42 H 6.419129 3.239019 2.154539 12.870301 4.038290 43 H 3.364241 7.402331 8.754202 7.761745 5.881694 44 H 7.113751 2.106043 2.154143 11.846427 5.001775 45 H 4.119530 8.318379 9.938968 5.643201 7.167502 46 H 2.463941 5.763845 7.922799 5.661847 4.853625 47 H 5.860385 9.696857 11.460410 3.500815 8.950659 48 H 4.859002 7.635955 9.781783 3.503084 7.250350 11 12 13 14 15 11 C 0.000000 12 C 2.561777 0.000000 13 C 2.542581 2.545299 0.000000 14 C 1.539886 3.929958 3.092436 0.000000 15 C 1.512504 2.931375 3.900114 2.498880 0.000000 16 C 3.172919 3.119434 1.398454 3.837818 4.511292 17 C 3.593084 3.657687 1.400519 3.657934 4.951639 18 C 3.694364 4.480739 5.950344 4.304215 2.232220 19 C 4.456281 4.424371 2.458208 4.860048 5.851528 20 C 4.768704 4.825269 2.447632 4.712557 6.204889 21 C 4.945268 2.547103 3.673883 6.175365 5.472342 22 C 3.934385 4.638643 6.242237 4.770191 2.452487 23 C 5.093196 5.108595 2.803910 5.204277 6.558356 24 C 4.961408 5.592553 7.085229 5.363476 3.597586 25 C 5.687787 3.498219 4.296596 6.631547 6.185904 26 C 6.196131 6.737490 8.385437 6.639866 4.748897 27 C 5.243128 5.833399 7.097076 5.417569 4.136556 28 C 7.389978 7.861494 9.489681 7.720499 5.998571 29 C 6.608145 7.099161 8.368039 6.693545 5.524929 30 C 7.574615 8.026839 9.489534 7.750984 6.330667 31 C 8.951675 9.348044 10.789929 9.061018 7.743956 32 H 1.093167 2.830917 2.645549 2.154522 2.110798 33 H 2.803272 1.091831 3.480570 4.166810 2.591683 34 H 2.784841 1.089106 2.836164 4.261267 3.156373 35 H 2.175635 4.213902 3.563820 1.090624 2.762363 36 H 2.180692 4.266214 2.720724 1.092639 3.454075 37 H 2.170863 4.725034 4.033305 1.093264 2.723078 38 H 3.238999 2.426947 2.754459 3.805971 3.775862 39 H 3.786699 3.891666 2.134607 3.676953 4.985171 40 H 5.163317 5.107300 3.433497 5.631795 6.486908 41 H 5.653520 5.732319 3.432495 5.421377 7.064522 42 H 5.136304 2.885117 3.973781 6.451435 5.658566 43 H 4.968435 5.523677 7.246559 5.806666 3.512094 44 H 6.537037 4.482183 5.098602 7.350806 7.022975 45 H 6.383224 6.920637 8.655165 6.942354 4.880072 46 H 4.591553 5.230907 6.251739 4.663076 3.729340 47 H 8.328885 8.765177 10.473568 8.693103 6.894806 48 H 7.069056 7.523123 8.612990 7.024196 6.153386 16 17 18 19 20 16 C 0.000000 17 C 2.375914 0.000000 18 C 6.678182 6.869814 0.000000 19 C 1.387666 2.790994 8.039921 0.000000 20 C 2.762313 1.394892 8.205426 2.430379 0.000000 21 C 3.825361 4.352186 6.855508 4.592495 5.045517 22 C 6.701545 7.351154 1.374864 8.053412 8.615599 23 C 2.371331 2.391781 8.694784 1.389691 1.388673 24 C 7.952331 7.849949 1.474344 9.307552 9.221024 25 C 4.971213 4.411410 7.280474 5.655888 5.155554 26 C 9.169978 9.212764 2.517348 10.538558 10.580086 27 C 8.151598 7.630400 2.490939 9.459385 9.006382 28 C 10.366608 10.208663 3.789804 11.728640 11.589940 29 C 9.474074 8.800441 3.773052 10.765393 10.166987 30 C 10.510983 10.031575 4.287078 11.839725 11.410178 31 C 11.858001 11.250798 5.718777 13.172825 12.620422 32 H 2.750799 3.870932 4.322388 3.983035 4.839185 33 H 4.150445 4.513310 3.651647 5.485800 5.770954 34 H 2.899764 4.132299 4.824493 4.176494 5.126560 35 H 4.572017 3.870453 4.127582 5.593939 5.020859 36 H 3.373891 3.035448 5.371583 4.159443 3.877142 37 H 4.551487 4.660119 4.313112 5.516062 5.605542 38 H 4.046643 2.924996 4.970315 5.107314 4.249733 39 H 3.356744 1.083089 6.671247 3.874038 2.149709 40 H 2.155559 3.873931 8.685071 1.082996 3.416309 41 H 3.846048 2.168235 8.977750 3.405514 1.083822 42 H 3.750700 4.834366 7.130849 4.443694 5.405402 43 H 7.623070 8.392620 2.219245 8.963204 9.643284 44 H 5.861516 4.970931 7.983893 6.446076 5.625530 45 H 9.295236 9.605001 2.749288 10.664983 10.945580 46 H 7.390150 6.671857 2.679947 8.654150 8.037117 47 H 11.297584 11.238321 4.663955 12.667855 12.618012 48 H 9.810116 8.879319 4.639891 11.048085 10.214184 21 22 23 24 25 21 C 0.000000 22 C 6.938954 0.000000 23 C 5.128360 8.897659 0.000000 24 C 7.829478 2.544756 9.850485 0.000000 25 C 2.098454 7.726536 5.711650 7.949832 0.000000 26 C 8.886139 3.035636 11.156279 1.407089 9.078876 27 C 7.967723 3.786503 9.811631 1.406578 7.729071 28 C 9.911590 4.421721 12.263222 2.431932 9.888070 29 C 9.094325 4.970707 11.048634 2.432285 8.659921 30 C 10.012734 5.233913 12.222039 2.812900 9.703347 31 C 11.232234 6.641885 13.494985 4.244615 10.770131 32 H 4.989469 4.227943 4.857742 5.705345 6.083992 33 H 3.205871 3.878420 6.150666 4.667603 3.884103 34 H 2.655475 4.670678 5.116829 6.078990 4.152364 35 H 6.453227 4.889056 5.753933 4.936937 6.580669 36 H 6.208435 5.794836 4.345886 6.428603 6.651293 37 H 7.054438 4.630115 5.959463 5.384147 7.646698 38 H 3.705302 5.725002 5.155182 5.650451 3.173652 39 H 4.725805 7.342532 3.376881 7.482659 4.341197 40 H 5.104772 8.547368 2.165145 10.016967 6.403569 41 H 5.825565 9.490079 2.146794 9.898251 5.620253 42 H 1.080736 7.008130 5.212868 8.221659 3.157301 43 H 7.685151 1.079858 9.870482 2.951911 8.540801 44 H 3.143216 8.543842 6.313369 8.510949 1.081152 45 H 9.057018 2.738132 11.399983 2.167430 9.477274 46 H 7.355088 4.052791 8.908617 2.150125 7.009058 47 H 10.769787 5.080223 13.252782 3.414173 10.806642 48 H 9.403563 5.911799 11.199982 3.414718 8.739185 26 27 28 29 30 26 C 0.000000 27 C 2.419142 0.000000 28 C 1.387599 2.794312 0.000000 29 C 2.794390 1.388637 2.431245 0.000000 30 C 2.418754 2.418577 1.406590 1.405324 0.000000 31 C 3.727454 3.728327 2.459425 2.459600 1.431715 32 H 6.830330 6.160410 8.100716 7.542496 8.419801 33 H 5.759528 4.962015 6.856871 6.199890 7.053776 34 H 7.117524 6.524497 8.332325 7.830450 8.654899 35 H 6.273375 4.737257 7.219579 5.927141 7.077835 36 H 7.722092 6.408017 8.787565 7.653146 8.764597 37 H 6.541030 5.592372 7.646861 6.849368 7.788422 38 H 6.983821 5.289144 7.833890 6.362426 7.569645 39 H 8.874987 7.083839 9.763318 8.161426 9.452264 40 H 11.188843 10.277932 12.427923 11.611424 12.629358 41 H 11.282381 9.554445 12.220340 10.638131 11.933794 42 H 9.210138 8.522227 10.316446 9.705409 10.549068 43 H 2.925727 4.329658 4.264456 5.332018 5.312041 44 H 9.637500 8.139435 10.333471 8.946367 10.021787 45 H 1.084455 3.408709 2.132226 3.878740 3.394310 46 H 3.397803 1.083187 3.877450 2.147966 3.402850 47 H 2.148548 3.878710 1.084404 3.413778 2.161844 48 H 3.878918 2.149853 3.413921 1.084533 2.160525 31 32 33 34 35 31 C 0.000000 32 H 9.822987 0.000000 33 H 8.370847 3.258527 0.000000 34 H 10.015190 2.626491 1.778373 0.000000 35 H 8.323275 3.063811 4.285378 4.772272 0.000000 36 H 10.048514 2.501235 4.735536 4.551824 1.775511 37 H 9.103068 2.479120 4.868431 4.902367 1.773806 38 H 8.735033 4.050904 2.618707 3.475483 3.508945 39 H 10.602635 4.331851 4.555819 4.593350 3.572876 40 H 13.989293 4.506721 6.160242 4.656473 6.461137 41 H 13.081768 5.818585 6.625925 6.126038 5.583650 42 H 11.815164 4.953479 3.587864 2.556167 6.885538 43 H 6.649486 5.161350 4.726897 5.460826 5.941718 44 H 10.989755 7.016981 4.780644 5.204932 7.180956 45 H 4.589684 6.863057 5.961385 7.140043 6.735017 46 H 4.604712 5.594938 4.478043 6.019287 3.883960 47 H 2.681443 8.977803 7.742802 9.170888 8.237432 48 H 2.681832 8.069912 6.688119 8.349388 6.143648 36 37 38 39 40 36 H 0.000000 37 H 1.771524 0.000000 38 H 4.013399 4.839624 0.000000 39 H 3.194042 4.735552 2.436888 0.000000 40 H 4.958819 6.157594 6.084884 4.956947 0.000000 41 H 4.548115 6.314076 4.797429 2.500161 4.304185 42 H 6.469829 7.230020 4.533621 5.385002 4.739773 43 H 6.826032 5.584595 6.725227 8.405324 9.389126 44 H 7.341938 8.396992 3.700385 4.737011 7.228845 45 H 8.028669 6.748860 7.511410 9.378654 11.226267 46 H 5.582391 4.984542 4.379928 6.068595 9.525685 47 H 9.771236 8.558665 8.863317 10.819738 13.328936 48 H 7.900986 7.264443 6.443372 8.134037 11.952441 41 42 43 44 45 41 H 0.000000 42 H 6.274685 0.000000 43 H 10.536663 7.682872 0.000000 44 H 5.905432 4.173138 9.359569 0.000000 45 H 11.718604 9.258668 2.263014 10.118298 0.000000 46 H 8.538647 7.974023 4.802522 7.395386 4.302222 47 H 13.270130 11.127228 4.712151 11.258536 2.454167 48 H 10.582083 10.104528 6.353340 8.905931 4.963246 46 47 48 46 H 0.000000 47 H 4.961852 0.000000 48 H 2.479453 4.309849 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691319 0.0621680 0.0589646 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8558278134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000038 0.000030 0.000035 Rot= 1.000000 -0.000040 -0.000000 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2413 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1352 329. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44131774 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016869 -0.000004736 0.000020482 2 9 0.000000726 -0.000006591 -0.000004375 3 9 -0.000017249 -0.000000396 -0.000006034 4 8 -0.000019781 0.000032398 0.000005267 5 7 -0.000007464 0.000016734 0.000009201 6 7 -0.000020844 0.000011955 -0.000000563 7 7 0.000017596 0.000004955 0.000014193 8 7 -0.000019470 0.000008837 0.000011635 9 7 0.000007264 -0.000009324 -0.000020031 10 6 -0.000007091 -0.000007036 -0.000005443 11 6 0.000004987 0.000002857 0.000007696 12 6 -0.000017737 -0.000007818 -0.000015614 13 6 0.000003612 -0.000005350 0.000043384 14 6 -0.000003570 0.000010288 0.000018085 15 6 0.000001165 -0.000000289 -0.000049336 16 6 0.000027329 0.000007328 -0.000021016 17 6 -0.000001580 0.000001615 -0.000006053 18 6 0.000036127 0.000003431 0.000011199 19 6 -0.000028851 -0.000001809 -0.000023474 20 6 0.000008088 0.000005982 -0.000011527 21 6 0.000005165 -0.000024378 0.000015024 22 6 -0.000015513 -0.000008882 -0.000014899 23 6 0.000017168 -0.000006520 0.000033684 24 6 -0.000019814 -0.000006161 -0.000009276 25 6 0.000018285 -0.000019657 -0.000028751 26 6 -0.000013924 0.000004317 0.000000491 27 6 0.000001535 -0.000015625 0.000032130 28 6 0.000019352 0.000004868 -0.000017652 29 6 0.000005102 0.000006657 -0.000016021 30 6 -0.000004316 -0.000014643 -0.000003011 31 6 -0.000001662 0.000029693 0.000033573 32 1 -0.000007003 -0.000004112 -0.000002100 33 1 -0.000001390 0.000002469 -0.000005812 34 1 0.000011796 -0.000000546 0.000004459 35 1 0.000000924 -0.000002164 -0.000006798 36 1 -0.000002606 0.000000371 -0.000005523 37 1 0.000004182 -0.000001991 -0.000004573 38 1 0.000009610 -0.000014075 0.000008743 39 1 -0.000007713 0.000003570 -0.000003744 40 1 0.000004996 -0.000000200 0.000001205 41 1 0.000003385 0.000002634 0.000002511 42 1 0.000002872 -0.000002038 0.000006591 43 1 -0.000005035 -0.000007775 0.000000336 44 1 -0.000002147 0.000003066 0.000005716 45 1 0.000003765 0.000004949 -0.000002088 46 1 -0.000003467 0.000004144 -0.000004627 47 1 -0.000004256 -0.000001193 -0.000003728 48 1 0.000000583 0.000000189 0.000006463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049336 RMS 0.000013495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036178 RMS 0.000008387 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= -1.03D-07 DEPred=-1.33D-07 R= 7.76D-01 Trust test= 7.76D-01 RLast= 4.81D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00118 0.00242 0.00366 0.00620 0.00685 Eigenvalues --- 0.00883 0.00958 0.01177 0.01461 0.01564 Eigenvalues --- 0.01611 0.01708 0.01742 0.01903 0.02005 Eigenvalues --- 0.02016 0.02082 0.02088 0.02108 0.02114 Eigenvalues --- 0.02128 0.02130 0.02138 0.02162 0.02167 Eigenvalues --- 0.02189 0.02196 0.02227 0.02231 0.02240 Eigenvalues --- 0.02319 0.02437 0.02442 0.02468 0.02882 Eigenvalues --- 0.03420 0.03779 0.04784 0.04916 0.05147 Eigenvalues --- 0.05512 0.05544 0.05624 0.05814 0.05962 Eigenvalues --- 0.06758 0.07513 0.08153 0.09374 0.12864 Eigenvalues --- 0.14710 0.15896 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16011 0.16033 0.16101 0.16195 0.17058 Eigenvalues --- 0.17710 0.19058 0.19203 0.21882 0.22170 Eigenvalues --- 0.22465 0.22892 0.23123 0.23560 0.23968 Eigenvalues --- 0.24249 0.24646 0.24730 0.24970 0.24985 Eigenvalues --- 0.25001 0.25067 0.25235 0.25615 0.25678 Eigenvalues --- 0.26414 0.26973 0.27421 0.28505 0.29805 Eigenvalues --- 0.30910 0.31749 0.32694 0.33328 0.34421 Eigenvalues --- 0.34520 0.34625 0.34669 0.34805 0.35066 Eigenvalues --- 0.35299 0.35416 0.35437 0.35454 0.35536 Eigenvalues --- 0.35603 0.35632 0.35718 0.35891 0.36042 Eigenvalues --- 0.36205 0.39847 0.40767 0.41133 0.41785 Eigenvalues --- 0.42214 0.42523 0.43343 0.44708 0.45539 Eigenvalues --- 0.45706 0.46143 0.46608 0.46938 0.47072 Eigenvalues --- 0.47228 0.47727 0.48389 0.49348 0.50896 Eigenvalues --- 0.51271 0.52539 0.53696 0.55035 0.60032 Eigenvalues --- 0.61220 0.64929 1.25365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.15796184D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40506 -0.01314 -0.23163 -0.21460 -0.01572 RFO-DIIS coefs: 0.08152 -0.00038 -0.00203 -0.00908 0.00000 Iteration 1 RMS(Cart)= 0.00119759 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33913 0.00002 0.00006 0.00005 0.00012 3.33924 R2 3.25870 -0.00002 -0.00003 -0.00003 -0.00005 3.25864 R3 2.57380 -0.00000 0.00001 -0.00000 0.00001 2.57381 R4 2.54875 0.00002 -0.00003 0.00002 -0.00002 2.54873 R5 2.67453 -0.00001 -0.00006 0.00001 -0.00005 2.67447 R6 1.84881 -0.00002 0.00000 -0.00002 -0.00002 1.84879 R7 2.57508 -0.00000 -0.00011 0.00005 -0.00006 2.57502 R8 2.75573 -0.00001 0.00003 -0.00004 -0.00001 2.75571 R9 2.54622 -0.00001 0.00006 -0.00004 0.00002 2.54624 R10 2.45585 -0.00000 -0.00001 -0.00000 -0.00001 2.45584 R11 2.61701 0.00002 -0.00002 0.00007 0.00005 2.61706 R12 2.50782 -0.00001 0.00003 -0.00004 -0.00001 2.50781 R13 2.50871 0.00002 -0.00004 0.00006 0.00002 2.50873 R14 2.56796 0.00003 -0.00002 0.00006 0.00005 2.56800 R15 2.20029 0.00001 0.00001 0.00001 0.00002 2.20031 R16 2.97130 -0.00000 -0.00010 0.00011 0.00001 2.97131 R17 2.93940 -0.00001 0.00002 -0.00003 -0.00001 2.93939 R18 2.91501 -0.00001 -0.00002 0.00002 0.00000 2.91501 R19 2.90996 -0.00001 -0.00005 0.00002 -0.00003 2.90993 R20 2.85822 -0.00001 -0.00005 0.00002 -0.00003 2.85819 R21 2.06579 0.00001 0.00000 -0.00002 -0.00001 2.06577 R22 2.06326 -0.00000 0.00000 -0.00001 -0.00000 2.06326 R23 2.05811 -0.00000 -0.00000 -0.00001 -0.00001 2.05810 R24 2.64270 -0.00002 -0.00003 -0.00002 -0.00005 2.64265 R25 2.64660 0.00001 0.00000 0.00004 0.00004 2.64664 R26 2.06098 0.00000 0.00002 -0.00000 0.00002 2.06100 R27 2.06479 0.00000 -0.00000 0.00000 -0.00000 2.06478 R28 2.06597 0.00000 -0.00000 0.00000 0.00000 2.06597 R29 2.62231 0.00002 -0.00001 0.00002 0.00001 2.62232 R30 2.63596 -0.00001 -0.00001 -0.00001 -0.00003 2.63594 R31 2.04674 -0.00000 0.00000 -0.00001 -0.00000 2.04674 R32 2.59812 -0.00000 0.00002 -0.00002 -0.00000 2.59811 R33 2.78611 -0.00001 -0.00001 -0.00001 -0.00001 2.78609 R34 2.62613 -0.00002 0.00001 -0.00002 -0.00001 2.62613 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R36 2.62421 0.00001 0.00001 0.00002 0.00003 2.62424 R37 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 R38 2.04230 0.00000 -0.00002 0.00001 -0.00001 2.04228 R39 2.04064 -0.00000 -0.00002 0.00001 -0.00001 2.04062 R40 2.65901 0.00000 0.00002 0.00001 0.00002 2.65904 R41 2.65805 -0.00002 -0.00003 0.00002 -0.00001 2.65804 R42 2.04308 0.00000 -0.00002 0.00002 -0.00000 2.04308 R43 2.62218 0.00002 0.00003 0.00000 0.00003 2.62221 R44 2.04932 -0.00000 -0.00003 -0.00000 -0.00003 2.04929 R45 2.62414 0.00001 0.00001 -0.00000 0.00001 2.62415 R46 2.04693 0.00001 0.00001 -0.00000 0.00000 2.04693 R47 2.65807 -0.00001 -0.00002 0.00001 -0.00001 2.65806 R48 2.04923 -0.00001 -0.00001 -0.00001 -0.00002 2.04921 R49 2.65568 -0.00000 0.00000 0.00001 0.00001 2.65569 R50 2.04947 -0.00001 -0.00001 -0.00001 -0.00002 2.04945 R51 2.70555 0.00000 -0.00001 -0.00001 -0.00002 2.70553 A1 1.55747 0.00000 -0.00007 0.00004 -0.00003 1.55744 A2 1.87632 -0.00000 -0.00009 0.00007 -0.00002 1.87630 A3 2.10114 -0.00004 0.00009 -0.00009 -0.00000 2.10114 A4 1.90640 0.00002 -0.00005 0.00006 0.00000 1.90640 A5 2.27549 0.00002 -0.00002 0.00003 0.00001 2.27550 A6 1.96307 -0.00000 -0.00005 0.00004 -0.00002 1.96305 A7 1.79258 -0.00000 -0.00008 0.00009 0.00001 1.79259 A8 1.79282 -0.00000 -0.00022 0.00018 -0.00004 1.79278 A9 1.87045 0.00001 -0.00009 0.00013 0.00004 1.87049 A10 1.90415 -0.00002 0.00015 -0.00015 0.00000 1.90416 A11 1.93084 -0.00000 0.00003 -0.00005 -0.00001 1.93082 A12 1.91942 0.00000 -0.00005 0.00003 -0.00003 1.91940 A13 1.90976 -0.00001 -0.00007 0.00006 -0.00001 1.90975 A14 1.92837 0.00001 0.00004 -0.00003 0.00001 1.92838 A15 1.94492 0.00001 -0.00004 0.00009 0.00004 1.94496 A16 1.97908 -0.00000 -0.00008 0.00007 -0.00001 1.97906 A17 1.85196 -0.00000 -0.00002 -0.00003 -0.00005 1.85191 A18 1.91810 -0.00000 -0.00004 0.00001 -0.00002 1.91808 A19 1.89601 -0.00000 0.00007 -0.00009 -0.00002 1.89599 A20 1.86939 0.00000 0.00012 -0.00005 0.00007 1.86946 A21 1.95468 -0.00003 0.00004 -0.00012 -0.00008 1.95460 A22 1.88963 0.00000 0.00010 -0.00010 0.00000 1.88963 A23 1.87317 0.00002 -0.00004 0.00012 0.00008 1.87325 A24 1.89635 0.00001 -0.00002 0.00001 -0.00001 1.89634 A25 1.94202 0.00001 -0.00004 0.00008 0.00004 1.94207 A26 1.90690 -0.00001 -0.00004 0.00001 -0.00003 1.90687 A27 2.14598 0.00001 0.00005 0.00005 0.00010 2.14609 A28 2.10958 -0.00001 -0.00004 -0.00002 -0.00006 2.10951 A29 2.02762 -0.00001 -0.00001 -0.00003 -0.00004 2.02758 A30 1.92744 0.00001 0.00002 0.00004 0.00007 1.92750 A31 1.93235 0.00000 -0.00004 0.00003 -0.00001 1.93233 A32 1.91815 0.00000 -0.00002 -0.00000 -0.00002 1.91813 A33 1.89939 -0.00000 0.00001 -0.00002 -0.00001 1.89938 A34 1.89591 -0.00000 0.00001 -0.00003 -0.00002 1.89589 A35 1.88978 -0.00000 0.00002 -0.00002 -0.00000 1.88977 A36 1.97866 -0.00000 0.00007 -0.00006 0.00001 1.97867 A37 2.10686 -0.00002 -0.00005 -0.00003 -0.00008 2.10679 A38 2.19706 0.00002 -0.00002 0.00009 0.00007 2.19713 A39 2.08121 -0.00000 -0.00000 0.00001 0.00001 2.08122 A40 2.04051 -0.00000 -0.00001 -0.00003 -0.00004 2.04047 A41 2.16147 0.00001 0.00001 0.00002 0.00003 2.16150 A42 2.13331 0.00000 0.00001 0.00001 0.00002 2.13333 A43 2.05865 0.00001 0.00001 0.00003 0.00004 2.05869 A44 2.09121 -0.00001 -0.00002 -0.00005 -0.00007 2.09114 A45 1.99851 -0.00001 -0.00000 -0.00001 -0.00002 1.99850 A46 2.07670 -0.00000 -0.00005 0.00004 -0.00001 2.07669 A47 2.20796 0.00001 0.00006 -0.00003 0.00003 2.20799 A48 2.04651 0.00000 0.00001 -0.00000 0.00001 2.04653 A49 2.11181 -0.00000 0.00001 -0.00002 -0.00001 2.11180 A50 2.12486 0.00000 -0.00003 0.00002 -0.00000 2.12486 A51 2.06761 0.00000 0.00001 -0.00000 0.00001 2.06761 A52 2.12097 -0.00000 0.00000 -0.00001 -0.00000 2.12096 A53 2.09461 0.00000 -0.00001 0.00001 -0.00000 2.09461 A54 1.92955 -0.00001 0.00016 -0.00015 0.00001 1.92956 A55 2.14369 0.00001 -0.00010 0.00005 -0.00005 2.14363 A56 2.20993 0.00001 -0.00007 0.00010 0.00004 2.20997 A57 1.92704 0.00001 0.00006 -0.00000 0.00006 1.92709 A58 2.10464 -0.00001 -0.00009 -0.00001 -0.00010 2.10454 A59 2.25150 0.00000 0.00003 0.00001 0.00004 2.25154 A60 2.06878 0.00000 0.00002 0.00001 0.00003 2.06880 A61 2.08456 -0.00000 0.00001 -0.00001 0.00000 2.08456 A62 2.12985 -0.00000 -0.00003 -0.00000 -0.00003 2.12982 A63 2.12498 0.00001 0.00008 -0.00003 0.00006 2.12504 A64 2.08852 -0.00000 -0.00006 0.00004 -0.00003 2.08849 A65 2.06969 -0.00001 -0.00002 -0.00001 -0.00003 2.06966 A66 2.00341 -0.00000 0.00019 -0.00018 0.00001 2.00342 A67 2.12305 0.00000 -0.00009 0.00008 -0.00001 2.12304 A68 2.15672 -0.00000 -0.00010 0.00009 -0.00001 2.15671 A69 2.11118 0.00000 0.00001 -0.00000 0.00001 2.11119 A70 2.10042 0.00000 0.00003 0.00002 0.00005 2.10046 A71 2.07157 -0.00001 -0.00004 -0.00002 -0.00006 2.07152 A72 2.11103 0.00001 0.00001 0.00002 0.00004 2.11107 A73 2.07468 -0.00000 -0.00004 0.00002 -0.00002 2.07467 A74 2.09747 -0.00001 0.00002 -0.00005 -0.00002 2.09745 A75 2.09282 0.00000 -0.00001 -0.00001 -0.00001 2.09280 A76 2.09830 -0.00000 0.00002 -0.00002 0.00000 2.09830 A77 2.09206 0.00000 -0.00002 0.00003 0.00001 2.09207 A78 2.09285 -0.00000 0.00001 -0.00003 -0.00003 2.09283 A79 2.09874 0.00000 0.00001 0.00001 0.00002 2.09876 A80 2.09159 -0.00000 -0.00002 0.00003 0.00001 2.09160 A81 2.08880 -0.00000 -0.00001 0.00002 0.00002 2.08882 A82 2.09630 -0.00000 -0.00001 -0.00001 -0.00002 2.09628 A83 2.09809 0.00001 0.00001 -0.00001 0.00000 2.09809 A84 3.14085 0.00002 -0.00018 0.00041 0.00022 3.14107 A85 3.14066 0.00003 0.00005 0.00060 0.00066 3.14132 D1 0.00659 -0.00000 0.00007 -0.00011 -0.00003 0.00656 D2 3.11296 0.00000 0.00013 -0.00014 -0.00001 3.11294 D3 -0.00370 0.00000 -0.00003 0.00011 0.00007 -0.00363 D4 3.13388 0.00000 0.00015 0.00010 0.00025 3.13413 D5 -2.79711 0.00000 -0.00035 0.00033 -0.00002 -2.79714 D6 -0.71955 0.00001 -0.00039 0.00036 -0.00003 -0.71958 D7 1.40529 0.00001 -0.00023 0.00020 -0.00003 1.40526 D8 3.12265 -0.00001 0.00063 -0.00038 0.00025 3.12290 D9 -0.00176 -0.00001 -0.00001 -0.00020 -0.00020 -0.00197 D10 -0.98860 0.00000 0.00029 -0.00010 0.00019 -0.98842 D11 1.10185 -0.00001 0.00036 -0.00023 0.00012 1.10197 D12 -3.12488 -0.00000 0.00034 -0.00021 0.00013 -3.12476 D13 2.13170 0.00000 0.00108 -0.00033 0.00074 2.13245 D14 -2.06103 -0.00001 0.00114 -0.00046 0.00068 -2.06035 D15 -0.00458 -0.00001 0.00112 -0.00044 0.00068 -0.00389 D16 -0.00298 0.00001 0.00010 0.00004 0.00014 -0.00284 D17 -3.13860 0.00000 -0.00009 0.00009 0.00000 -3.13860 D18 -3.12513 0.00001 -0.00062 0.00025 -0.00036 -3.12549 D19 0.02244 0.00001 -0.00081 0.00030 -0.00051 0.02193 D20 -0.00753 0.00000 -0.00009 0.00008 -0.00001 -0.00754 D21 -3.11174 -0.00000 -0.00015 0.00011 -0.00003 -3.11178 D22 0.00467 -0.00000 0.00006 0.00001 0.00007 0.00474 D23 -3.13385 -0.00000 -0.00001 -0.00004 -0.00005 -3.13389 D24 0.00604 0.00001 -0.00009 0.00029 0.00021 0.00625 D25 -3.13989 0.00000 0.00003 0.00002 0.00005 -3.13984 D26 0.00620 -0.00000 -0.00014 0.00013 -0.00002 0.00618 D27 3.14154 0.00000 0.00005 0.00008 0.00013 -3.14152 D28 -0.00779 -0.00000 0.00015 -0.00027 -0.00012 -0.00792 D29 3.13824 0.00000 0.00002 0.00001 0.00003 3.13827 D30 -0.92240 -0.00001 0.00006 -0.00017 -0.00011 -0.92250 D31 1.25277 -0.00001 -0.00008 -0.00003 -0.00011 1.25266 D32 -2.98325 -0.00000 0.00001 -0.00008 -0.00007 -2.98332 D33 -2.99009 0.00001 -0.00003 -0.00009 -0.00012 -2.99021 D34 -0.81492 0.00001 -0.00018 0.00005 -0.00013 -0.81505 D35 1.23225 0.00001 -0.00008 0.00000 -0.00008 1.23216 D36 1.17190 -0.00000 0.00000 -0.00011 -0.00010 1.17180 D37 -2.93611 -0.00000 -0.00014 0.00003 -0.00011 -2.93623 D38 -0.88895 -0.00000 -0.00005 -0.00002 -0.00007 -0.88902 D39 1.15027 -0.00001 0.00044 -0.00042 0.00002 1.15029 D40 -0.93624 -0.00000 0.00030 -0.00022 0.00008 -0.93616 D41 -3.03635 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-0.00000 0.00000 -0.00017 -0.00017 1.01036 D60 -3.12090 -0.00000 -0.00018 -0.00004 -0.00023 -3.12113 D61 1.05737 -0.00000 -0.00018 -0.00007 -0.00025 1.05712 D62 -1.02951 -0.00000 -0.00017 -0.00006 -0.00023 -1.02974 D63 1.96250 -0.00000 -0.00002 0.00009 0.00007 1.96257 D64 -1.21901 0.00000 0.00004 0.00005 0.00010 -1.21892 D65 -2.13110 0.00000 -0.00017 0.00027 0.00010 -2.13100 D66 0.97058 0.00001 -0.00011 0.00023 0.00012 0.97070 D67 -0.07447 -0.00000 -0.00003 0.00013 0.00010 -0.07437 D68 3.02721 0.00000 0.00003 0.00009 0.00012 3.02733 D69 -0.00091 -0.00000 -0.00000 0.00001 0.00001 -0.00090 D70 -3.14155 0.00000 0.00009 -0.00004 0.00004 -3.14150 D71 3.13587 -0.00000 -0.00021 0.00012 -0.00009 3.13578 D72 -0.00477 -0.00000 -0.00012 0.00007 -0.00005 -0.00482 D73 3.14120 -0.00000 -0.00006 0.00002 -0.00005 3.14115 D74 0.00721 -0.00000 -0.00006 0.00001 -0.00005 0.00716 D75 0.00432 0.00000 0.00014 -0.00010 0.00004 0.00436 D76 -3.12967 0.00000 0.00015 -0.00011 0.00004 -3.12963 D77 -3.13881 0.00000 0.00011 -0.00005 0.00006 -3.13875 D78 0.00292 0.00000 0.00009 -0.00003 0.00006 0.00298 D79 0.00185 0.00000 0.00002 0.00000 0.00002 0.00188 D80 -3.13961 0.00000 0.00000 0.00002 0.00002 -3.13958 D81 -0.00106 -0.00000 -0.00007 0.00005 -0.00001 -0.00108 D82 -3.14141 -0.00000 -0.00003 0.00002 -0.00000 -3.14142 D83 3.13278 0.00000 -0.00007 0.00006 -0.00001 3.13277 D84 -0.00757 0.00000 -0.00003 0.00003 -0.00000 -0.00757 D85 0.00042 0.00000 -0.00001 -0.00009 -0.00010 0.00033 D86 -3.13673 -0.00000 -0.00021 -0.00009 -0.00029 -3.13702 D87 3.13867 0.00000 0.00007 -0.00003 0.00003 3.13870 D88 0.00152 -0.00000 -0.00013 -0.00003 -0.00016 0.00136 D89 -3.06218 -0.00001 -0.00154 -0.00053 -0.00206 -3.06424 D90 0.08004 -0.00001 -0.00161 -0.00047 -0.00208 0.07795 D91 0.08289 -0.00001 -0.00161 -0.00058 -0.00220 0.08070 D92 -3.05808 -0.00001 -0.00169 -0.00053 -0.00222 -3.06029 D93 -3.14141 0.00000 -0.00005 0.00005 0.00000 -3.14141 D94 0.00177 0.00000 0.00007 -0.00006 0.00001 0.00178 D95 0.00005 0.00000 -0.00003 0.00003 0.00000 0.00005 D96 -3.13996 0.00000 0.00009 -0.00008 0.00001 -3.13995 D97 3.14105 -0.00000 0.00007 -0.00008 -0.00000 3.14104 D98 -0.00214 -0.00000 -0.00004 0.00003 -0.00001 -0.00215 D99 -0.00177 -0.00000 0.00003 -0.00005 -0.00001 -0.00178 D100 3.13823 -0.00000 -0.00008 0.00006 -0.00002 3.13821 D101 -3.13740 -0.00000 -0.00013 -0.00001 -0.00014 -3.13754 D102 0.01014 -0.00000 -0.00024 -0.00006 -0.00030 0.00984 D103 0.00358 -0.00000 -0.00006 -0.00006 -0.00011 0.00346 D104 -3.13207 -0.00000 -0.00017 -0.00011 -0.00028 -3.13235 D105 3.13823 0.00000 0.00011 0.00000 0.00011 3.13834 D106 -0.00141 0.00000 0.00010 0.00000 0.00010 -0.00131 D107 -0.00276 0.00000 0.00003 0.00005 0.00009 -0.00268 D108 3.14078 0.00000 0.00003 0.00006 0.00008 3.14086 D109 -0.00201 0.00000 0.00004 0.00003 0.00007 -0.00194 D110 -3.14068 -0.00000 -0.00001 -0.00001 -0.00001 -3.14069 D111 3.13374 0.00000 0.00015 0.00008 0.00023 3.13397 D112 -0.00493 0.00000 0.00010 0.00004 0.00015 -0.00478 D113 0.00039 -0.00000 0.00001 -0.00002 -0.00001 0.00038 D114 -3.14012 -0.00000 -0.00002 -0.00001 -0.00003 -3.14015 D115 3.14001 -0.00000 0.00001 -0.00002 -0.00001 3.14000 D116 -0.00051 -0.00000 -0.00002 -0.00001 -0.00003 -0.00053 D117 -0.00043 -0.00000 0.00000 0.00000 0.00001 -0.00043 D118 -3.14105 -0.00000 0.00001 -0.00004 -0.00004 -3.14109 D119 3.13825 0.00000 0.00005 0.00004 0.00009 3.13833 D120 -0.00237 -0.00000 0.00005 -0.00001 0.00004 -0.00233 D121 0.00124 0.00000 -0.00003 -0.00001 -0.00003 0.00120 D122 -3.14133 0.00000 -0.00003 0.00004 0.00001 -3.14133 D123 -3.14143 0.00000 0.00000 -0.00002 -0.00002 -3.14145 D124 -0.00081 0.00000 0.00000 0.00002 0.00002 -0.00079 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.007861 0.000006 NO RMS Displacement 0.001198 0.000004 NO Predicted change in Energy=-9.376587D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761194 -1.780685 2.575452 2 9 0 -3.576733 -1.123305 1.749276 3 9 0 -7.050692 -1.127531 -1.411971 4 8 0 -0.881724 0.265119 -1.285459 5 7 0 -2.116552 2.064589 0.703217 6 7 0 1.549991 -1.023576 0.243560 7 7 0 -1.796717 2.767219 -0.419642 8 7 0 -3.441797 3.818836 0.723949 9 7 0 8.661174 1.011598 -1.652046 10 6 0 -1.571844 -0.220423 -0.149249 11 6 0 -0.893869 -1.578691 0.260315 12 6 0 -1.436859 0.810788 1.007398 13 6 0 -3.057797 -0.468372 -0.480844 14 6 0 -0.816622 -2.550961 -0.931287 15 6 0 0.478266 -1.404400 0.872269 16 6 0 -3.987092 -0.903318 0.469332 17 6 0 -3.547470 -0.269403 -1.777820 18 6 0 2.663895 -0.994080 1.065916 19 6 0 -5.327239 -1.132140 0.191347 20 6 0 -4.885074 -0.485356 -2.109273 21 6 0 -3.097929 2.708346 1.365032 22 6 0 2.423560 -1.373278 2.365414 23 6 0 -5.753022 -0.913270 -1.113274 24 6 0 3.958380 -0.571814 0.500524 25 6 0 -2.622554 3.804325 -0.360172 26 6 0 5.144073 -0.607646 1.257349 27 6 0 4.022398 -0.118481 -0.829452 28 6 0 6.352877 -0.201763 0.710057 29 6 0 5.226630 0.289281 -1.387909 30 6 0 6.403377 0.251357 -0.620587 31 6 0 7.648401 0.670560 -1.189761 32 1 0 -1.535278 -2.018224 1.028692 33 1 0 -0.377504 1.024684 1.162660 34 1 0 -1.864803 0.425798 1.931943 35 1 0 -0.165462 -2.149599 -1.708704 36 1 0 -1.808849 -2.721598 -1.355814 37 1 0 -0.414827 -3.512714 -0.601409 38 1 0 -1.067678 1.223058 -1.355575 39 1 0 -2.849821 0.056586 -2.539460 40 1 0 -6.007842 -1.467328 0.964203 41 1 0 -5.251708 -0.327894 -3.116972 42 1 0 -3.517756 2.342286 2.291166 43 1 0 3.112614 -1.431937 3.194778 44 1 0 -2.625977 4.571058 -1.122401 45 1 0 5.129110 -0.960171 2.282781 46 1 0 3.112553 -0.089628 -1.416517 47 1 0 7.259578 -0.235147 1.303935 48 1 0 5.262615 0.638061 -2.414189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464564 0.000000 3 F 8.794982 4.697009 0.000000 4 O 4.668096 4.289570 6.325476 0.000000 5 N 5.154883 3.659103 6.245750 2.952579 0.000000 6 N 2.575488 5.344196 8.759186 3.148312 4.815764 7 N 6.016388 4.796753 6.614987 2.801313 1.362643 8 N 7.242087 5.049184 6.484815 4.818775 2.198655 9 N 9.385002 12.879952 15.858633 9.579066 11.082212 10 C 3.911711 2.905025 5.695181 1.415270 2.498937 11 C 2.853050 3.101958 6.395823 2.406075 3.868411 12 C 3.742454 2.978281 6.412920 2.421388 1.458261 13 C 5.064365 2.381526 4.152674 2.433251 2.950226 14 C 3.921741 4.103881 6.412553 2.839011 5.066036 15 C 1.767051 4.158266 7.872713 3.048386 4.335383 16 C 5.267992 1.362000 3.602113 3.753379 3.515977 17 C 6.308687 3.629106 3.625299 2.763030 3.694671 18 C 2.552982 6.279261 10.026512 4.436886 5.686799 19 C 6.570661 2.343393 2.353920 4.888343 4.559561 20 C 7.450159 4.123971 2.364005 4.155563 4.698621 21 C 6.042297 3.880521 6.168471 4.231552 1.347414 22 C 1.724400 6.037022 10.202474 5.190194 5.932491 23 C 7.536187 3.602019 1.348731 5.014757 5.038968 24 C 3.998586 7.657771 11.187767 5.226547 6.625444 25 C 7.159607 5.444425 6.711028 4.051249 2.100837 26 C 4.724726 8.749877 12.494312 6.598319 7.756582 27 C 4.999174 8.087417 11.134219 4.940192 6.693398 28 C 6.102427 10.026285 13.602049 7.519276 8.767419 29 C 6.319265 9.451801 12.358826 6.109261 7.838804 30 C 6.795446 10.349326 13.547679 7.315390 8.810758 31 C 8.223079 11.741359 14.810329 8.540290 10.043953 32 H 2.778970 2.342576 6.096718 3.316034 4.136807 33 H 3.341063 3.897825 7.469418 2.612367 2.077686 34 H 3.489775 2.315986 6.363021 3.368076 2.063681 35 H 4.398725 4.964643 6.966999 2.554023 5.232924 36 H 4.790125 3.914274 5.479153 3.128097 5.219375 37 H 3.804655 4.607890 7.097944 3.867550 5.975302 38 H 5.274487 4.630429 6.428445 0.978337 2.459052 39 H 6.525130 4.507083 4.507847 2.342950 3.883905 40 H 6.965211 2.577786 2.617097 5.859986 5.261624 41 H 8.406502 5.207551 2.604379 4.775235 5.490630 42 H 5.948876 3.508197 6.183405 4.904644 2.135900 43 H 2.456494 6.850700 11.162777 6.237568 6.765925 44 H 8.092693 6.447963 7.220517 4.648668 3.142417 45 H 4.453940 8.723700 12.728974 7.096745 8.008983 46 H 4.931975 7.472435 10.216106 4.012140 6.039658 47 H 6.799591 10.881765 14.593024 8.557805 9.672718 48 H 7.142103 9.928289 12.479555 6.258276 8.136665 6 7 8 9 10 6 N 0.000000 7 N 5.100041 0.000000 8 N 6.971203 2.262738 0.000000 9 N 7.635716 10.675603 12.649420 0.000000 10 C 3.247339 3.008270 4.535947 10.415898 0.000000 11 C 2.506169 4.490480 5.986667 10.082934 1.572350 12 C 3.587424 2.448176 3.626082 10.444291 1.555458 13 C 4.697310 3.473200 4.469803 11.869974 1.542559 14 C 3.051889 5.431888 7.085596 10.150858 2.571644 15 C 1.299576 4.924123 6.532311 8.897707 2.578421 16 C 5.542989 4.365875 4.760349 12.967104 2.585036 17 C 5.535238 3.759103 4.794133 12.276309 2.560808 18 C 1.384890 6.020906 7.782067 6.883125 4.473998 19 C 6.878285 5.295554 5.324539 14.271279 3.879462 20 C 6.872814 4.792917 5.351286 13.636376 3.858675 21 C 6.065320 2.209452 1.327562 12.257986 3.633136 22 C 2.321137 6.535365 8.003429 7.793294 4.859616 23 C 7.428806 5.447887 5.577632 14.552127 4.346450 24 C 2.463830 6.716919 8.607575 5.408976 5.579343 25 C 6.409621 1.327076 1.358929 11.695758 4.164982 26 C 3.757418 7.897884 9.674472 4.843194 6.872554 27 C 2.843123 6.508250 8.580776 4.844789 5.636366 28 C 4.894968 8.746826 10.587778 3.518523 7.971196 29 C 4.231189 7.510335 9.594755 3.519602 6.929165 30 C 5.091911 8.579714 10.557562 2.596058 8.003055 31 C 6.489615 9.705633 11.686163 1.164356 9.321450 32 H 3.335362 5.006644 6.148085 10.969676 2.149644 33 H 2.958944 2.748505 4.170090 9.466806 2.167452 34 H 4.075799 3.319163 3.931777 11.134824 2.198815 35 H 2.832321 5.338331 7.230103 9.375813 2.851584 36 H 4.089387 5.568095 7.054730 11.119617 2.787085 37 H 3.281813 6.432746 8.041813 10.195441 3.518852 38 H 3.802208 1.947281 4.086431 9.735664 1.947574 39 H 5.316982 3.598637 5.015456 11.584583 2.724531 40 H 7.605069 6.130252 5.880973 15.105292 4.740530 41 H 7.618416 5.365843 5.934966 14.053773 4.728670 42 H 6.419017 3.238985 2.154562 12.870352 4.038524 43 H 3.364259 7.402599 8.754194 7.762028 5.881703 44 H 7.113683 2.106033 2.154160 11.846943 5.001651 45 H 4.119773 8.316466 9.936262 5.643244 7.166923 46 H 2.463678 5.766825 7.925729 5.661746 4.854550 47 H 5.860495 9.695433 11.458211 3.500952 8.950195 48 H 4.858831 7.638436 9.784274 3.502940 7.250985 11 12 13 14 15 11 C 0.000000 12 C 2.561753 0.000000 13 C 2.542579 2.545300 0.000000 14 C 1.539868 3.929955 3.092400 0.000000 15 C 1.512487 2.931385 3.900102 2.498830 0.000000 16 C 3.172987 3.119513 1.398428 3.837752 4.511415 17 C 3.593025 3.657722 1.400541 3.657821 4.951539 18 C 3.694380 4.480754 5.950344 4.304265 2.232227 19 C 4.456337 4.424473 2.458210 4.859941 5.851638 20 C 4.768653 4.825331 2.447655 4.712397 6.204809 21 C 4.945399 2.547113 3.674290 6.175578 5.472355 22 C 3.934332 4.638662 6.242220 4.770110 2.452472 23 C 5.093221 5.108707 2.803951 5.204151 6.558394 24 C 4.961433 5.592594 7.085233 5.363558 3.597581 25 C 5.687724 3.498197 4.296503 6.631532 6.185855 26 C 6.196268 6.736697 8.385187 6.640518 4.748985 27 C 5.243042 5.834470 7.097402 5.416959 4.136462 28 C 7.390097 7.860894 9.489474 7.721040 5.998642 29 C 6.608061 7.100109 8.368305 6.693009 5.524846 30 C 7.574619 8.026992 9.489539 7.750994 6.330647 31 C 8.951660 9.348214 10.789921 9.060994 7.743917 32 H 1.093160 2.830803 2.645525 2.154483 2.110830 33 H 2.803287 1.091829 3.480559 4.166854 2.591740 34 H 2.784785 1.089099 2.836250 4.261205 3.156344 35 H 2.175672 4.213971 3.563673 1.090632 2.762449 36 H 2.180665 4.266251 2.720748 1.092637 3.454021 37 H 2.170829 4.724985 4.033341 1.093265 2.722927 38 H 3.238998 2.426912 2.754390 3.806083 3.775814 39 H 3.786637 3.891720 2.134652 3.676876 4.985032 40 H 5.163388 5.107403 3.433488 5.631688 6.487064 41 H 5.653434 5.732372 3.432514 5.421184 7.064383 42 H 5.136458 2.885079 3.974343 6.451682 5.658544 43 H 4.968351 5.523780 7.246559 5.806507 3.512064 44 H 6.536934 4.482151 5.098423 7.350744 7.022901 45 H 6.383510 6.919165 8.654763 6.943527 4.880290 46 H 4.591349 5.232902 6.252371 4.661762 3.729160 47 H 8.329043 8.764128 10.473207 8.693919 6.894903 48 H 7.068893 7.524629 8.613435 7.023246 6.153247 16 17 18 19 20 16 C 0.000000 17 C 2.375880 0.000000 18 C 6.678307 6.869719 0.000000 19 C 1.387670 2.790969 8.040035 0.000000 20 C 2.762294 1.394877 8.205338 2.430368 0.000000 21 C 3.825835 4.352769 6.855366 4.593114 5.046228 22 C 6.701675 7.351063 1.374862 8.053546 8.615531 23 C 2.371339 2.391787 8.694819 1.389687 1.388689 24 C 7.952446 7.849846 1.474337 9.307646 9.220911 25 C 4.971111 4.411401 7.280450 5.655809 5.155552 26 C 9.169873 9.212468 2.517391 10.538492 10.579834 27 C 8.151978 7.630536 2.490908 9.459664 9.006420 28 C 10.366538 10.208378 3.789854 11.728588 11.589677 29 C 9.474403 8.800511 3.773047 10.765623 10.166956 30 C 10.511092 10.031437 4.287089 11.839791 11.409998 31 C 11.858093 11.250638 5.718776 13.172866 12.620208 32 H 2.750871 3.870891 4.322419 3.983122 4.839179 33 H 4.150545 4.513288 3.651694 5.485911 5.770958 34 H 2.899982 4.132434 4.824433 4.176758 5.126760 35 H 4.571861 3.870128 4.127832 5.593690 5.020449 36 H 3.373728 3.035482 5.371642 4.159225 3.877066 37 H 4.551540 4.660092 4.313006 5.516103 5.605503 38 H 4.046572 2.924910 4.970307 5.107229 4.249618 39 H 3.356729 1.083087 6.671110 3.874013 2.149655 40 H 2.155559 3.873905 8.685236 1.082995 3.416303 41 H 3.846029 2.168220 8.977590 3.405508 1.083822 42 H 3.751441 4.835127 7.130595 4.444672 5.406384 43 H 7.623209 8.392552 2.219261 8.963347 9.643235 44 H 5.861317 4.970793 7.983873 6.445868 5.625367 45 H 9.294997 9.604617 2.749399 10.664844 10.945294 46 H 7.390770 6.672238 2.679888 8.654603 8.037323 47 H 11.297372 11.237913 4.664005 12.667692 12.617654 48 H 9.810587 8.879530 4.639866 11.048413 10.214237 21 22 23 24 25 21 C 0.000000 22 C 6.938823 0.000000 23 C 5.129096 8.897717 0.000000 24 C 7.829325 2.544765 9.850495 0.000000 25 C 2.098447 7.726555 5.711628 7.949847 0.000000 26 C 8.884706 3.035653 11.156161 1.407101 9.077573 27 C 7.969051 3.786551 9.811782 1.406573 7.730719 28 C 9.910372 4.421786 12.263098 2.431966 9.886986 29 C 9.095540 4.970789 11.048724 2.432308 8.661493 30 C 10.012707 5.233983 12.221993 2.812918 9.703547 31 C 11.232237 6.641950 13.494906 4.244621 10.770385 32 H 4.989536 4.227904 4.857809 5.705378 6.083846 33 H 3.205681 3.878504 6.150751 4.667667 3.884028 34 H 2.655563 4.670613 5.117098 6.078951 4.152399 35 H 6.453437 4.889186 5.753596 4.937222 6.580657 36 H 6.208786 5.794721 4.345730 6.428724 6.651397 37 H 7.054610 4.629867 5.959483 5.384059 7.646654 38 H 3.705362 5.724986 5.155100 5.650481 3.173547 39 H 4.726357 7.342401 3.376862 7.482513 4.341255 40 H 5.105341 8.547560 2.165138 10.017112 6.403473 41 H 5.826309 9.489948 2.146808 9.898055 5.620288 42 H 1.080730 7.007865 5.213950 8.221374 3.157299 43 H 7.685100 1.079852 9.870553 2.951971 8.540975 44 H 3.143208 8.543876 6.313188 8.510980 1.081150 45 H 9.054527 2.738153 11.399832 2.167456 9.474909 46 H 7.357701 4.052834 8.908914 2.150110 7.012145 47 H 10.767816 5.080271 13.252566 3.414194 10.804773 48 H 9.405705 5.911879 11.200145 3.414729 8.741859 26 27 28 29 30 26 C 0.000000 27 C 2.419127 0.000000 28 C 1.387616 2.794308 0.000000 29 C 2.794402 1.388639 2.431259 0.000000 30 C 2.418755 2.418567 1.406585 1.405331 0.000000 31 C 3.727440 3.728311 2.459397 2.459595 1.431703 32 H 6.830500 6.160315 8.100867 7.542409 8.419819 33 H 5.758582 4.963313 6.856169 6.201011 7.053959 34 H 7.116700 6.525387 8.331693 7.831250 8.654977 35 H 6.274252 4.736738 7.220333 5.926694 7.078010 36 H 7.722728 6.407551 8.788127 7.652737 8.764683 37 H 6.541847 5.591224 7.647494 6.848342 7.788228 38 H 6.983172 5.290124 7.833364 6.363278 7.569747 39 H 8.874644 7.083938 9.762980 8.161451 9.452073 40 H 11.188842 10.278244 12.427937 11.611695 12.629481 41 H 11.282074 9.554352 12.220003 10.637957 11.933502 42 H 9.208591 8.523354 10.315110 9.706426 10.548894 43 H 2.925732 4.329815 4.264560 5.332230 5.312213 44 H 9.636174 8.141160 10.332355 8.948047 10.022019 45 H 1.084439 3.408701 2.132194 3.878738 3.394275 46 H 3.397789 1.083188 3.877447 2.147956 3.402837 47 H 2.148555 3.878697 1.084395 3.413785 2.161841 48 H 3.878921 2.149857 3.413926 1.084524 2.160529 31 32 33 34 35 31 C 0.000000 32 H 9.822985 0.000000 33 H 8.371047 3.258477 0.000000 34 H 10.015287 2.626345 1.778347 0.000000 35 H 8.323403 3.063820 4.285529 4.772289 0.000000 36 H 10.048576 2.501090 4.735619 4.551767 1.775510 37 H 9.102833 2.479142 4.868399 4.902263 1.773800 38 H 8.735146 4.050838 2.618626 3.475458 3.509061 39 H 10.602420 4.331809 4.555794 4.593476 3.572561 40 H 13.989392 4.506825 6.160375 4.656739 6.460908 41 H 13.081432 5.818557 6.625902 6.126232 5.583165 42 H 11.815015 4.953595 3.587588 2.556213 6.885773 43 H 6.649664 5.161255 4.727093 5.460825 5.941797 44 H 10.990053 7.016798 4.780576 5.204958 7.180885 45 H 4.589624 6.863401 5.959623 7.138544 6.736406 46 H 4.604695 5.594717 4.480439 6.020956 3.882555 47 H 2.681419 8.978007 7.741586 9.169819 8.238467 48 H 2.681838 8.069735 6.689863 8.350689 6.142701 36 37 38 39 40 36 H 0.000000 37 H 1.771522 0.000000 38 H 4.013682 4.839682 0.000000 39 H 3.194205 4.735519 2.436858 0.000000 40 H 4.958550 6.157643 6.084798 4.956920 0.000000 41 H 4.548052 6.313997 4.797299 2.500081 4.304188 42 H 6.470221 7.230228 4.533682 5.385677 4.740730 43 H 6.825827 5.584220 6.725292 8.405226 9.389325 44 H 7.342003 8.396903 3.700239 4.736942 7.228625 45 H 8.029774 6.750501 7.510280 9.378227 11.226199 46 H 5.581321 4.982402 4.381916 6.068961 9.526147 47 H 9.772056 8.559748 8.862424 10.819277 13.328846 48 H 7.900194 7.262813 6.444804 8.134214 11.952798 41 42 43 44 45 41 H 0.000000 42 H 6.275700 0.000000 43 H 10.536554 7.682648 0.000000 44 H 5.905295 4.173144 9.359776 0.000000 45 H 11.718297 9.256056 2.262865 10.115885 0.000000 46 H 8.538687 7.976347 4.802690 7.398596 4.302226 47 H 13.269714 11.125139 4.712208 11.256595 2.454118 48 H 10.581964 10.106417 6.353574 8.908820 4.963234 46 47 48 46 H 0.000000 47 H 4.961840 0.000000 48 H 2.479445 4.309849 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691114 0.0621658 0.0589662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8400919545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000013 -0.000057 -0.000036 Rot= 1.000000 -0.000042 -0.000003 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 3.33D-15 for 441. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1635 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1351 328. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44131784 A.U. after 7 cycles NFock= 7 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 0.000007586 -0.000003968 -0.000005634 2 9 0.000005742 -0.000002339 -0.000004491 3 9 -0.000021434 -0.000001462 -0.000005640 4 8 -0.000006258 0.000016876 -0.000001145 5 7 -0.000006807 0.000036024 0.000049856 6 7 -0.000018993 0.000006057 0.000016929 7 7 0.000001469 0.000006433 -0.000007041 8 7 -0.000007237 -0.000014635 -0.000007974 9 7 -0.000015385 0.000003511 0.000005278 10 6 -0.000014314 -0.000022348 0.000010170 11 6 0.000003278 0.000017635 -0.000006141 12 6 -0.000013113 -0.000010634 -0.000029092 13 6 0.000002715 -0.000003699 0.000007613 14 6 -0.000003718 0.000004230 0.000007978 15 6 0.000002546 -0.000002263 -0.000021928 16 6 0.000024667 0.000000697 -0.000000603 17 6 0.000002393 0.000003901 -0.000001707 18 6 0.000027468 0.000001111 0.000007644 19 6 -0.000034375 -0.000001001 -0.000027805 20 6 -0.000006589 0.000000864 -0.000004856 21 6 0.000004162 -0.000034302 0.000003727 22 6 -0.000007430 -0.000004457 -0.000008337 23 6 0.000032522 -0.000001504 0.000028811 24 6 -0.000006687 -0.000007613 -0.000006642 25 6 0.000023384 0.000003142 -0.000009178 26 6 -0.000005469 0.000008683 -0.000012622 27 6 0.000000857 -0.000010559 0.000018323 28 6 -0.000009494 0.000001772 -0.000015297 29 6 0.000006904 0.000003936 0.000001772 30 6 -0.000004987 0.000002267 0.000006690 31 6 0.000027266 0.000000943 -0.000011319 32 1 -0.000003617 -0.000008008 0.000006109 33 1 0.000001842 0.000002460 -0.000005218 34 1 0.000001982 0.000000538 0.000006665 35 1 -0.000000909 -0.000000110 -0.000001058 36 1 -0.000003777 -0.000000538 -0.000007588 37 1 0.000003073 -0.000003369 -0.000006104 38 1 0.000006275 -0.000000438 0.000003987 39 1 -0.000002968 0.000004221 0.000000699 40 1 0.000005524 -0.000000992 0.000002207 41 1 0.000003137 0.000002748 0.000002635 42 1 0.000000511 0.000001566 0.000011965 43 1 0.000001877 -0.000004926 -0.000000573 44 1 -0.000003114 0.000004081 0.000004819 45 1 0.000001178 -0.000000130 0.000007466 46 1 -0.000002285 0.000003375 -0.000004070 47 1 0.000000215 -0.000000563 -0.000000361 48 1 0.000000388 0.000002788 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049856 RMS 0.000011641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027160 RMS 0.000006295 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= -9.60D-08 DEPred=-9.38D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.72D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00240 0.00367 0.00576 0.00666 Eigenvalues --- 0.00749 0.00962 0.01178 0.01457 0.01585 Eigenvalues --- 0.01612 0.01714 0.01745 0.01906 0.02001 Eigenvalues --- 0.02017 0.02082 0.02087 0.02108 0.02114 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02240 Eigenvalues --- 0.02359 0.02431 0.02442 0.02802 0.02898 Eigenvalues --- 0.03722 0.03817 0.04823 0.04931 0.05254 Eigenvalues --- 0.05517 0.05611 0.05628 0.05822 0.06403 Eigenvalues --- 0.06784 0.07699 0.08194 0.09378 0.12859 Eigenvalues --- 0.14632 0.15928 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16023 0.16104 0.16111 0.16224 0.17089 Eigenvalues --- 0.17778 0.19005 0.19324 0.21937 0.22214 Eigenvalues --- 0.22560 0.22824 0.23491 0.23660 0.24099 Eigenvalues --- 0.24350 0.24613 0.24671 0.24969 0.24990 Eigenvalues --- 0.25002 0.25301 0.25653 0.25682 0.26043 Eigenvalues --- 0.26709 0.27349 0.27849 0.28520 0.29545 Eigenvalues --- 0.30951 0.31884 0.33127 0.33260 0.34423 Eigenvalues --- 0.34521 0.34648 0.34698 0.34860 0.35102 Eigenvalues --- 0.35272 0.35433 0.35439 0.35522 0.35577 Eigenvalues --- 0.35630 0.35673 0.35711 0.35917 0.36041 Eigenvalues --- 0.36798 0.39864 0.40940 0.41161 0.41777 Eigenvalues --- 0.42334 0.42767 0.43444 0.44859 0.45469 Eigenvalues --- 0.45658 0.46157 0.46459 0.46976 0.46996 Eigenvalues --- 0.47132 0.47889 0.48157 0.48991 0.51215 Eigenvalues --- 0.52165 0.52482 0.53959 0.54958 0.60994 Eigenvalues --- 0.61391 0.66131 1.26879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.85386890D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.41457 -0.81485 -0.64357 -0.13038 0.06560 RFO-DIIS coefs: 0.10862 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00207759 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33924 -0.00000 0.00025 -0.00007 0.00018 3.33942 R2 3.25864 -0.00000 -0.00013 0.00005 -0.00008 3.25857 R3 2.57381 -0.00000 0.00001 0.00000 0.00002 2.57382 R4 2.54873 0.00002 -0.00002 0.00002 -0.00000 2.54873 R5 2.67447 0.00000 -0.00010 0.00002 -0.00007 2.67440 R6 1.84879 -0.00000 -0.00005 0.00003 -0.00003 1.84876 R7 2.57502 0.00002 -0.00012 0.00006 -0.00006 2.57496 R8 2.75571 -0.00000 -0.00002 0.00000 -0.00001 2.75570 R9 2.54624 -0.00002 0.00005 -0.00003 0.00001 2.54626 R10 2.45584 -0.00001 -0.00001 -0.00002 -0.00003 2.45581 R11 2.61706 0.00001 0.00009 0.00000 0.00009 2.61716 R12 2.50781 -0.00002 -0.00001 -0.00002 -0.00003 2.50778 R13 2.50873 0.00001 0.00005 -0.00003 0.00002 2.50875 R14 2.56800 0.00001 0.00009 -0.00002 0.00007 2.56807 R15 2.20031 -0.00002 0.00005 -0.00003 0.00002 2.20033 R16 2.97131 -0.00000 -0.00002 0.00002 -0.00000 2.97131 R17 2.93939 -0.00000 -0.00001 0.00001 0.00001 2.93940 R18 2.91501 -0.00001 -0.00005 0.00004 -0.00001 2.91501 R19 2.90993 -0.00000 -0.00009 0.00005 -0.00004 2.90989 R20 2.85819 0.00000 -0.00008 0.00004 -0.00004 2.85814 R21 2.06577 0.00001 -0.00002 0.00002 -0.00000 2.06577 R22 2.06326 0.00000 -0.00001 0.00001 0.00000 2.06326 R23 2.05810 0.00000 -0.00002 0.00001 -0.00001 2.05809 R24 2.64265 -0.00001 -0.00012 0.00003 -0.00009 2.64255 R25 2.64664 0.00000 0.00008 -0.00001 0.00007 2.64671 R26 2.06100 -0.00000 0.00004 -0.00002 0.00002 2.06101 R27 2.06478 0.00001 -0.00001 0.00001 0.00000 2.06479 R28 2.06597 0.00000 0.00000 0.00000 0.00001 2.06598 R29 2.62232 0.00002 0.00003 0.00001 0.00004 2.62236 R30 2.63594 0.00000 -0.00006 0.00002 -0.00004 2.63590 R31 2.04674 -0.00000 -0.00000 -0.00001 -0.00001 2.04673 R32 2.59811 -0.00001 -0.00000 -0.00002 -0.00002 2.59810 R33 2.78609 -0.00001 -0.00004 0.00002 -0.00003 2.78606 R34 2.62613 -0.00002 -0.00002 -0.00002 -0.00004 2.62609 R35 2.04656 -0.00000 -0.00001 0.00000 -0.00000 2.04656 R36 2.62424 0.00000 0.00007 -0.00002 0.00005 2.62429 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04228 0.00001 -0.00003 0.00002 -0.00001 2.04228 R39 2.04062 0.00000 -0.00003 0.00002 -0.00001 2.04062 R40 2.65904 -0.00001 0.00005 -0.00003 0.00002 2.65906 R41 2.65804 -0.00001 -0.00005 0.00003 -0.00002 2.65802 R42 2.04308 0.00000 -0.00001 0.00000 -0.00000 2.04307 R43 2.62221 0.00000 0.00009 -0.00005 0.00004 2.62225 R44 2.04929 0.00001 -0.00007 0.00005 -0.00002 2.04927 R45 2.62415 0.00001 0.00002 -0.00001 0.00001 2.62416 R46 2.04693 0.00000 0.00001 -0.00001 0.00000 2.04693 R47 2.65806 -0.00001 -0.00003 0.00001 -0.00002 2.65804 R48 2.04921 0.00000 -0.00004 0.00002 -0.00002 2.04919 R49 2.65569 -0.00001 0.00002 -0.00002 0.00001 2.65570 R50 2.04945 -0.00000 -0.00005 0.00002 -0.00002 2.04943 R51 2.70553 0.00001 -0.00004 0.00003 -0.00001 2.70552 A1 1.55744 0.00001 -0.00008 0.00005 -0.00003 1.55741 A2 1.87630 0.00000 0.00000 0.00001 0.00001 1.87631 A3 2.10114 -0.00003 -0.00002 -0.00004 -0.00007 2.10107 A4 1.90640 0.00001 -0.00004 0.00007 0.00003 1.90643 A5 2.27550 0.00001 0.00007 -0.00003 0.00004 2.27554 A6 1.96305 0.00001 -0.00006 0.00008 0.00002 1.96307 A7 1.79259 -0.00000 0.00004 -0.00004 0.00001 1.79260 A8 1.79278 0.00001 -0.00013 0.00010 -0.00003 1.79274 A9 1.87049 0.00001 0.00008 -0.00004 0.00004 1.87053 A10 1.90416 -0.00001 0.00010 -0.00008 0.00002 1.90418 A11 1.93082 0.00000 -0.00007 0.00011 0.00004 1.93086 A12 1.91940 0.00000 -0.00008 0.00001 -0.00007 1.91933 A13 1.90975 -0.00001 -0.00005 0.00001 -0.00004 1.90971 A14 1.92838 0.00001 0.00001 -0.00001 0.00000 1.92838 A15 1.94496 -0.00000 0.00008 -0.00003 0.00005 1.94501 A16 1.97906 0.00000 -0.00005 0.00004 -0.00001 1.97906 A17 1.85191 0.00000 -0.00010 0.00005 -0.00006 1.85185 A18 1.91808 0.00000 -0.00006 0.00005 -0.00001 1.91807 A19 1.89599 -0.00000 -0.00005 -0.00000 -0.00005 1.89594 A20 1.86946 -0.00000 0.00018 -0.00011 0.00007 1.86952 A21 1.95460 -0.00000 -0.00012 0.00010 -0.00002 1.95458 A22 1.88963 -0.00001 -0.00000 -0.00003 -0.00003 1.88960 A23 1.87325 0.00000 0.00017 -0.00011 0.00006 1.87331 A24 1.89634 0.00000 -0.00007 0.00006 -0.00001 1.89633 A25 1.94207 0.00000 0.00009 -0.00006 0.00003 1.94210 A26 1.90687 0.00000 -0.00009 0.00004 -0.00004 1.90682 A27 2.14609 -0.00001 0.00022 -0.00012 0.00009 2.14618 A28 2.10951 0.00001 -0.00014 0.00011 -0.00004 2.10947 A29 2.02758 0.00000 -0.00007 0.00002 -0.00006 2.02752 A30 1.92750 -0.00000 0.00014 -0.00006 0.00008 1.92759 A31 1.93233 0.00000 -0.00003 0.00003 0.00000 1.93234 A32 1.91813 0.00000 -0.00005 0.00004 -0.00001 1.91812 A33 1.89938 -0.00000 -0.00002 -0.00001 -0.00003 1.89935 A34 1.89589 -0.00000 -0.00005 -0.00000 -0.00005 1.89584 A35 1.88977 -0.00000 0.00000 -0.00001 -0.00001 1.88977 A36 1.97867 -0.00001 0.00004 -0.00006 -0.00002 1.97864 A37 2.10679 -0.00001 -0.00019 0.00006 -0.00012 2.10666 A38 2.19713 0.00002 0.00015 -0.00000 0.00015 2.19728 A39 2.08122 -0.00001 -0.00000 -0.00002 -0.00002 2.08119 A40 2.04047 0.00001 -0.00006 0.00003 -0.00003 2.04044 A41 2.16150 0.00000 0.00006 -0.00001 0.00006 2.16155 A42 2.13333 -0.00000 0.00004 -0.00002 0.00002 2.13335 A43 2.05869 0.00000 0.00009 -0.00003 0.00006 2.05875 A44 2.09114 -0.00000 -0.00014 0.00005 -0.00009 2.09106 A45 1.99850 -0.00001 -0.00002 -0.00003 -0.00005 1.99845 A46 2.07669 -0.00000 -0.00005 0.00004 -0.00001 2.07668 A47 2.20799 0.00001 0.00007 -0.00001 0.00006 2.20805 A48 2.04653 -0.00000 0.00002 -0.00001 0.00000 2.04653 A49 2.11180 -0.00000 -0.00002 -0.00001 -0.00003 2.11177 A50 2.12486 0.00001 0.00000 0.00003 0.00003 2.12488 A51 2.06761 0.00000 0.00001 0.00000 0.00001 2.06762 A52 2.12096 -0.00000 -0.00001 -0.00000 -0.00002 2.12094 A53 2.09461 0.00000 0.00000 0.00000 0.00000 2.09462 A54 1.92956 -0.00002 0.00009 -0.00009 -0.00001 1.92955 A55 2.14363 0.00001 -0.00013 0.00009 -0.00004 2.14359 A56 2.20997 0.00000 0.00005 0.00000 0.00005 2.21002 A57 1.92709 -0.00000 0.00013 -0.00004 0.00008 1.92718 A58 2.10454 -0.00000 -0.00021 0.00007 -0.00014 2.10440 A59 2.25154 0.00000 0.00009 -0.00003 0.00006 2.25160 A60 2.06880 -0.00000 0.00006 -0.00002 0.00004 2.06885 A61 2.08456 -0.00000 0.00000 -0.00001 -0.00000 2.08456 A62 2.12982 0.00000 -0.00006 0.00003 -0.00004 2.12978 A63 2.12504 0.00000 0.00014 -0.00007 0.00007 2.12511 A64 2.08849 0.00000 -0.00008 0.00006 -0.00002 2.08847 A65 2.06966 -0.00001 -0.00006 0.00001 -0.00006 2.06960 A66 2.00342 -0.00001 0.00004 -0.00003 0.00001 2.00343 A67 2.12304 0.00001 -0.00001 0.00002 0.00001 2.12306 A68 2.15671 0.00000 -0.00003 0.00001 -0.00002 2.15669 A69 2.11119 0.00000 0.00003 -0.00001 0.00002 2.11121 A70 2.10046 0.00000 0.00008 -0.00001 0.00007 2.10054 A71 2.07152 -0.00000 -0.00011 0.00002 -0.00009 2.07143 A72 2.11107 0.00000 0.00008 -0.00002 0.00007 2.11113 A73 2.07467 0.00000 -0.00004 0.00002 -0.00002 2.07465 A74 2.09745 -0.00000 -0.00005 -0.00000 -0.00005 2.09740 A75 2.09280 0.00001 -0.00003 0.00003 0.00000 2.09281 A76 2.09830 -0.00000 0.00001 -0.00003 -0.00002 2.09828 A77 2.09207 -0.00000 0.00002 -0.00000 0.00002 2.09209 A78 2.09283 0.00000 -0.00005 0.00002 -0.00003 2.09279 A79 2.09876 -0.00000 0.00003 -0.00001 0.00002 2.09878 A80 2.09160 -0.00000 0.00001 -0.00000 0.00001 2.09162 A81 2.08882 -0.00001 0.00003 -0.00003 0.00000 2.08882 A82 2.09628 0.00001 -0.00003 0.00002 -0.00000 2.09627 A83 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A84 3.14107 0.00001 0.00004 -0.00002 0.00002 3.14109 A85 3.14132 -0.00001 0.00023 -0.00042 -0.00019 3.14113 D1 0.00656 0.00000 -0.00004 0.00012 0.00008 0.00664 D2 3.11294 0.00000 -0.00008 0.00020 0.00012 3.11307 D3 -0.00363 -0.00000 0.00017 -0.00024 -0.00008 -0.00371 D4 3.13413 0.00000 0.00040 -0.00004 0.00036 3.13448 D5 -2.79714 0.00000 0.00016 0.00014 0.00030 -2.79684 D6 -0.71958 0.00000 0.00016 0.00009 0.00026 -0.71932 D7 1.40526 0.00001 0.00020 0.00010 0.00030 1.40556 D8 3.12290 -0.00001 0.00033 -0.00007 0.00026 3.12316 D9 -0.00197 0.00000 -0.00020 0.00021 0.00001 -0.00196 D10 -0.98842 -0.00000 0.00000 -0.00022 -0.00022 -0.98863 D11 1.10197 -0.00000 -0.00015 -0.00011 -0.00026 1.10171 D12 -3.12476 -0.00000 -0.00016 -0.00013 -0.00029 -3.12505 D13 2.13245 -0.00001 0.00066 -0.00057 0.00009 2.13254 D14 -2.06035 -0.00001 0.00050 -0.00045 0.00005 -2.06030 D15 -0.00389 -0.00001 0.00049 -0.00047 0.00002 -0.00387 D16 -0.00284 0.00000 0.00006 0.00014 0.00020 -0.00264 D17 -3.13860 0.00000 0.00000 -0.00008 -0.00007 -3.13868 D18 -3.12549 0.00001 -0.00054 0.00046 -0.00008 -3.12558 D19 0.02193 0.00001 -0.00059 0.00024 -0.00036 0.02157 D20 -0.00754 0.00000 -0.00010 0.00003 -0.00006 -0.00761 D21 -3.11178 -0.00000 -0.00005 -0.00005 -0.00010 -3.11188 D22 0.00474 -0.00000 0.00023 -0.00023 0.00000 0.00474 D23 -3.13389 -0.00000 -0.00003 -0.00008 -0.00011 -3.13400 D24 0.00625 -0.00000 0.00029 -0.00050 -0.00021 0.00604 D25 -3.13984 0.00000 -0.00001 0.00010 0.00009 -3.13975 D26 0.00618 -0.00001 0.00011 -0.00042 -0.00031 0.00588 D27 -3.14152 -0.00000 0.00017 -0.00018 -0.00002 -3.14153 D28 -0.00792 0.00001 -0.00026 0.00059 0.00033 -0.00759 D29 3.13827 0.00000 0.00004 -0.00003 0.00002 3.13828 D30 -0.92250 -0.00001 0.00007 -0.00033 -0.00026 -0.92276 D31 1.25266 -0.00000 0.00002 -0.00026 -0.00024 1.25242 D32 -2.98332 -0.00000 0.00015 -0.00034 -0.00020 -2.98351 D33 -2.99021 0.00000 -0.00005 -0.00022 -0.00028 -2.99048 D34 -0.81505 0.00000 -0.00011 -0.00014 -0.00025 -0.81530 D35 1.23216 0.00000 0.00002 -0.00023 -0.00021 1.23195 D36 1.17180 -0.00000 0.00001 -0.00022 -0.00021 1.17159 D37 -2.93623 0.00000 -0.00004 -0.00014 -0.00019 -2.93641 D38 -0.88902 0.00000 0.00008 -0.00023 -0.00014 -0.88916 D39 1.15029 -0.00001 0.00005 -0.00013 -0.00009 1.15021 D40 -0.93616 -0.00000 0.00016 -0.00020 -0.00003 -0.93619 D41 -3.03625 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1.01036 -0.00000 -0.00044 0.00019 -0.00025 1.01011 D60 -3.12113 0.00000 -0.00059 0.00031 -0.00029 -3.12141 D61 1.05712 0.00000 -0.00064 0.00033 -0.00031 1.05681 D62 -1.02974 -0.00000 -0.00060 0.00030 -0.00030 -1.03003 D63 1.96257 0.00000 0.00020 0.00010 0.00030 1.96287 D64 -1.21892 0.00000 0.00016 0.00018 0.00035 -1.21857 D65 -2.13100 0.00000 0.00023 0.00013 0.00036 -2.13064 D66 0.97070 0.00000 0.00018 0.00022 0.00040 0.97110 D67 -0.07437 -0.00000 0.00024 0.00009 0.00033 -0.07404 D68 3.02733 0.00000 0.00020 0.00018 0.00037 3.02771 D69 -0.00090 -0.00000 0.00006 -0.00002 0.00004 -0.00086 D70 -3.14150 0.00000 0.00014 -0.00011 0.00004 -3.14147 D71 3.13578 -0.00000 -0.00020 0.00016 -0.00004 3.13574 D72 -0.00482 -0.00000 -0.00012 0.00008 -0.00004 -0.00486 D73 3.14115 -0.00000 -0.00014 0.00009 -0.00005 3.14110 D74 0.00716 -0.00000 -0.00014 0.00007 -0.00007 0.00709 D75 0.00436 0.00000 0.00012 -0.00009 0.00002 0.00438 D76 -3.12963 -0.00000 0.00012 -0.00011 0.00000 -3.12962 D77 -3.13875 0.00000 0.00013 -0.00010 0.00003 -3.13872 D78 0.00298 0.00000 0.00013 -0.00009 0.00004 0.00302 D79 0.00188 0.00000 0.00005 -0.00002 0.00003 0.00191 D80 -3.13958 0.00000 0.00005 -0.00000 0.00004 -3.13954 D81 -0.00108 0.00000 -0.00005 0.00005 0.00000 -0.00108 D82 -3.14142 -0.00000 -0.00001 0.00001 0.00000 -3.14142 D83 3.13277 0.00000 -0.00005 0.00007 0.00002 3.13279 D84 -0.00757 0.00000 -0.00001 0.00004 0.00002 -0.00755 D85 0.00033 0.00000 -0.00026 0.00032 0.00006 0.00039 D86 -3.13702 -0.00000 -0.00052 0.00010 -0.00042 -3.13744 D87 3.13870 0.00000 0.00002 0.00015 0.00018 3.13888 D88 0.00136 -0.00000 -0.00023 -0.00007 -0.00030 0.00106 D89 -3.06424 -0.00001 -0.00325 -0.00046 -0.00370 -3.06794 D90 0.07795 -0.00001 -0.00333 -0.00036 -0.00368 0.07427 D91 0.08070 -0.00001 -0.00354 -0.00028 -0.00382 0.07687 D92 -3.06029 -0.00001 -0.00362 -0.00018 -0.00380 -3.06410 D93 -3.14141 0.00000 -0.00001 0.00002 0.00001 -3.14140 D94 0.00178 -0.00000 0.00003 -0.00003 -0.00001 0.00177 D95 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00005 D96 -3.13995 0.00000 0.00003 -0.00005 -0.00002 -3.13997 D97 3.14104 -0.00000 0.00001 -0.00003 -0.00002 3.14102 D98 -0.00215 -0.00000 -0.00003 0.00002 -0.00001 -0.00216 D99 -0.00178 -0.00000 -0.00003 0.00000 -0.00002 -0.00180 D100 3.13821 0.00000 -0.00006 0.00005 -0.00001 3.13820 D101 -3.13754 -0.00000 -0.00023 0.00002 -0.00021 -3.13774 D102 0.00984 -0.00000 -0.00049 0.00001 -0.00049 0.00935 D103 0.00346 -0.00000 -0.00015 -0.00007 -0.00023 0.00324 D104 -3.13235 -0.00000 -0.00041 -0.00009 -0.00051 -3.13286 D105 3.13834 0.00000 0.00018 -0.00002 0.00016 3.13850 D106 -0.00131 -0.00000 0.00019 -0.00005 0.00014 -0.00117 D107 -0.00268 0.00000 0.00011 0.00007 0.00018 -0.00250 D108 3.14086 0.00000 0.00011 0.00005 0.00016 3.14102 D109 -0.00194 0.00000 0.00009 0.00003 0.00011 -0.00182 D110 -3.14069 0.00000 -0.00002 0.00000 -0.00001 -3.14070 D111 3.13397 0.00000 0.00034 0.00005 0.00039 3.13436 D112 -0.00478 0.00000 0.00024 0.00002 0.00026 -0.00452 D113 0.00038 -0.00000 0.00001 -0.00002 -0.00002 0.00036 D114 -3.14015 -0.00000 -0.00005 -0.00002 -0.00007 -3.14022 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00053 -0.00000 -0.00005 0.00000 -0.00005 -0.00058 D117 -0.00043 0.00000 0.00003 0.00002 0.00005 -0.00038 D118 -3.14109 0.00000 -0.00001 -0.00001 -0.00002 -3.14111 D119 3.13833 0.00000 0.00013 0.00005 0.00018 3.13851 D120 -0.00233 0.00000 0.00009 0.00002 0.00011 -0.00222 D121 0.00120 -0.00000 -0.00007 -0.00002 -0.00010 0.00110 D122 -3.14133 -0.00000 -0.00003 0.00001 -0.00003 -3.14136 D123 -3.14145 -0.00000 -0.00002 -0.00003 -0.00005 -3.14150 D124 -0.00079 0.00000 0.00002 0.00000 0.00002 -0.00077 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.013791 0.000006 NO RMS Displacement 0.002078 0.000004 NO Predicted change in Energy=-9.204188D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761266 -1.781838 2.574879 2 9 0 -3.576863 -1.124165 1.748853 3 9 0 -7.050686 -1.127139 -1.412560 4 8 0 -0.881725 0.265563 -1.285180 5 7 0 -2.116460 2.064415 0.704009 6 7 0 1.549911 -1.023516 0.243273 7 7 0 -1.796208 2.767447 -0.418441 8 7 0 -3.441409 3.818891 0.725186 9 7 0 8.661079 1.011596 -1.652378 10 6 0 -1.571885 -0.220331 -0.149193 11 6 0 -0.893982 -1.578741 0.260016 12 6 0 -1.436914 0.810456 1.007838 13 6 0 -3.057830 -0.468180 -0.480880 14 6 0 -0.816984 -2.550838 -0.931716 15 6 0 0.478229 -1.404693 0.871807 16 6 0 -3.987154 -0.903599 0.468979 17 6 0 -3.547476 -0.268683 -1.777825 18 6 0 2.663870 -0.994310 1.065649 19 6 0 -5.327299 -1.132370 0.190844 20 6 0 -4.885030 -0.484566 -2.109447 21 6 0 -3.097792 2.708126 1.365948 22 6 0 2.423528 -1.374120 2.364958 23 6 0 -5.753044 -0.912966 -1.113676 24 6 0 3.958321 -0.571830 0.500379 25 6 0 -2.621745 3.804755 -0.358670 26 6 0 5.143342 -0.603744 1.258449 27 6 0 4.023036 -0.122232 -0.830820 28 6 0 6.352155 -0.197923 0.711078 29 6 0 5.227246 0.285487 -1.389373 30 6 0 6.403327 0.251302 -0.620848 31 6 0 7.648342 0.670436 -1.190078 32 1 0 -1.535389 -2.018334 1.028356 33 1 0 -0.377554 1.024228 1.163243 34 1 0 -1.864897 0.425176 1.932237 35 1 0 -0.166076 -2.149394 -1.709316 36 1 0 -1.809317 -2.721517 -1.355986 37 1 0 -0.415012 -3.512598 -0.602064 38 1 0 -1.067436 1.223568 -1.354845 39 1 0 -2.849875 0.057689 -2.539338 40 1 0 -6.007888 -1.467912 0.963555 41 1 0 -5.251593 -0.326687 -3.117104 42 1 0 -3.517907 2.341672 2.291792 43 1 0 3.112590 -1.433474 3.194259 44 1 0 -2.624860 4.571793 -1.120589 45 1 0 5.127900 -0.952873 2.285023 46 1 0 3.113712 -0.096248 -1.418828 47 1 0 7.258298 -0.228267 1.305951 48 1 0 5.263733 0.631300 -2.416625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464775 0.000000 3 F 8.795163 4.697019 0.000000 4 O 4.668118 4.289577 6.325498 0.000000 5 N 5.155106 3.659442 6.245996 2.952509 0.000000 6 N 2.575539 5.344222 8.759154 3.148134 4.815586 7 N 6.016364 4.797139 6.615558 2.801240 1.362611 8 N 7.242376 5.049757 6.485372 4.818682 2.198665 9 N 9.385095 12.880104 15.858476 9.578962 11.082253 10 C 3.911837 2.905070 5.695231 1.415231 2.498916 11 C 2.853014 3.101794 6.395815 2.406083 3.868354 12 C 3.742673 2.978463 6.413036 2.421379 1.458255 13 C 5.064470 2.381475 4.152728 2.433251 2.950284 14 C 3.921537 4.103386 6.412266 2.839232 5.066042 15 C 1.767145 4.158326 7.872733 3.048250 4.335352 16 C 5.268170 1.362009 3.602136 3.753359 3.516225 17 C 6.308798 3.629073 3.625306 2.763032 3.694679 18 C 2.553013 6.279361 10.026552 4.436769 5.686663 19 C 6.570850 2.343393 2.353931 4.888353 4.559853 20 C 7.450268 4.123939 2.364026 4.155545 4.698703 21 C 6.042650 3.881053 6.168852 4.231495 1.347420 22 C 1.724359 6.037114 10.202517 5.190064 5.932433 23 C 7.536353 3.602006 1.348731 5.014787 5.039198 24 C 3.998603 7.657855 11.187758 5.226422 6.625271 25 C 7.159643 5.445011 6.711913 4.051169 2.100805 26 C 4.724773 8.749475 12.494100 6.597513 7.754431 27 C 4.999222 8.088081 11.134432 4.941003 6.695561 28 C 6.102506 10.025981 13.601817 7.518569 8.765595 29 C 6.319344 9.452403 12.358951 6.109892 7.840718 30 C 6.795527 10.349473 13.547597 7.315294 8.810754 31 C 8.223160 11.741513 14.810205 8.540199 10.044007 32 H 2.778901 2.342279 6.096785 3.316009 4.136627 33 H 3.341202 3.897962 7.469526 2.612382 2.077661 34 H 3.490077 2.316228 6.363156 3.368068 2.063718 35 H 4.398794 4.964221 6.966413 2.554224 5.233002 36 H 4.789843 3.913538 5.478794 3.128591 5.219488 37 H 3.804225 4.607464 7.097850 3.867682 5.975267 38 H 5.274405 4.630552 6.428719 0.978323 2.458933 39 H 6.525291 4.507092 4.507800 2.343019 3.883831 40 H 6.965369 2.577739 2.617150 5.859974 5.261930 41 H 8.406582 5.207517 2.604406 4.775191 5.490658 42 H 5.949352 3.508601 6.183478 4.904530 2.135880 43 H 2.456362 6.850814 11.162831 6.237520 6.766057 44 H 8.092649 6.448562 7.221566 4.648573 3.142384 45 H 4.454064 8.722942 12.728725 7.095529 8.005272 46 H 4.932029 7.473594 10.216543 4.014011 6.043972 47 H 6.799645 10.881153 14.592645 8.556740 9.669788 48 H 7.142167 9.929200 12.479791 6.259440 8.139989 6 7 8 9 10 6 N 0.000000 7 N 5.099586 0.000000 8 N 6.970970 2.262764 0.000000 9 N 7.635698 10.675227 12.649266 0.000000 10 C 3.247267 3.008261 4.535965 10.415890 0.000000 11 C 2.506227 4.490397 5.986668 10.082971 1.572349 12 C 3.587358 2.448097 3.626096 10.444457 1.555461 13 C 4.697241 3.473452 4.469978 11.869919 1.542556 14 C 3.052131 5.431987 7.085646 10.151058 2.571668 15 C 1.299559 4.923877 6.532296 8.897696 2.578395 16 C 5.542961 4.366273 4.760818 12.967110 2.585057 17 C 5.535157 3.759382 4.794224 12.276143 2.560809 18 C 1.384940 6.020435 7.781854 6.883157 4.473981 19 C 6.878272 5.296075 5.325138 14.271258 3.879508 20 C 6.872716 4.793319 5.351535 13.636146 3.858671 21 C 6.065203 2.209453 1.327573 12.258041 3.633168 22 C 2.321137 6.534988 8.003356 7.793438 4.859579 23 C 7.428774 5.448426 5.578131 14.552013 4.346500 24 C 2.463851 6.716369 8.607263 5.409024 5.579307 25 C 6.409153 1.327061 1.358967 11.695193 4.165021 26 C 3.757597 7.895204 9.671712 4.843213 6.871880 27 C 2.842945 6.510293 8.583213 4.844788 5.637143 28 C 4.895099 8.744430 10.585314 3.518521 7.970632 29 C 4.231053 7.512107 9.596973 3.519605 6.929796 30 C 5.091907 8.579297 10.557382 2.596063 8.003056 31 C 6.489593 9.705277 11.686041 1.164366 9.321453 32 H 3.335431 5.006491 6.148010 10.969721 2.149598 33 H 2.958838 2.748293 4.170041 9.467036 2.167451 34 H 4.075810 3.319132 3.931878 11.135059 2.198838 35 H 2.832811 5.338447 7.230147 9.376234 2.851589 36 H 4.089651 5.568473 7.054923 11.119945 2.787230 37 H 3.281927 6.432759 8.041853 10.195436 3.518873 38 H 3.801825 1.947184 4.086316 9.735372 1.947539 39 H 5.316958 3.598778 5.015343 11.584417 2.724582 40 H 7.605040 6.130777 5.881660 15.105286 4.740548 41 H 7.618278 5.366203 5.935131 14.053429 4.728643 42 H 6.419011 3.238965 2.154596 12.870636 4.038474 43 H 3.364275 7.402407 8.754345 7.762344 5.881725 44 H 7.113109 2.106025 2.154181 11.846107 5.001682 45 H 4.120162 8.312206 9.931560 5.643192 7.165831 46 H 2.463306 5.771381 7.930619 5.661727 4.856149 47 H 5.860664 9.691847 11.454278 3.500966 8.949281 48 H 4.858595 7.641900 9.788320 3.502950 7.252048 11 12 13 14 15 11 C 0.000000 12 C 2.561694 0.000000 13 C 2.542540 2.545301 0.000000 14 C 1.539846 3.929946 3.092266 0.000000 15 C 1.512464 2.931410 3.900069 2.498784 0.000000 16 C 3.172884 3.119627 1.398379 3.837358 4.511432 17 C 3.593059 3.657722 1.400578 3.657829 4.951502 18 C 3.694444 4.480731 5.950329 4.304485 2.232266 19 C 4.456269 4.424607 2.458221 4.859540 5.851669 20 C 4.768651 4.825354 2.447684 4.712274 6.204761 21 C 4.945411 2.547138 3.674410 6.175601 5.472420 22 C 3.934276 4.638659 6.242180 4.770078 2.452472 23 C 5.093208 5.108814 2.804005 5.203885 6.558407 24 C 4.961501 5.592566 7.085195 5.363852 3.597590 25 C 5.687703 3.498141 4.296868 6.631674 6.185650 26 C 6.196513 6.735172 8.384681 6.641799 4.749136 27 C 5.242939 5.836234 7.097944 5.416097 4.136339 28 C 7.390306 7.859675 9.489027 7.722146 5.998761 29 C 6.607970 7.101637 8.368743 6.692302 5.524745 30 C 7.574675 8.027120 9.489507 7.751227 6.330650 31 C 8.951696 9.348386 10.789880 9.061186 7.743903 32 H 1.093157 2.830578 2.645487 2.154426 2.110859 33 H 2.803207 1.091830 3.480561 4.166899 2.591710 34 H 2.784724 1.089094 2.836249 4.261104 3.156450 35 H 2.175720 4.214103 3.563394 1.090642 2.762590 36 H 2.180650 4.266284 2.720684 1.092639 3.453976 37 H 2.170805 4.724919 4.033318 1.093268 2.722763 38 H 3.238950 2.426818 2.754541 3.806298 3.775556 39 H 3.786793 3.891731 2.134721 3.677160 4.985053 40 H 5.163263 5.107516 3.433468 5.631187 6.487075 41 H 5.653437 5.732366 3.432535 5.421118 7.064303 42 H 5.136413 2.885081 3.974248 6.451561 5.658685 43 H 4.968250 5.523916 7.246553 5.806352 3.512046 44 H 6.536902 4.482084 5.098826 7.350916 7.022621 45 H 6.383998 6.916453 8.653977 6.945686 4.880651 46 H 4.591069 5.236317 6.253480 4.659684 3.728915 47 H 8.329312 8.762107 10.472479 8.695497 6.895055 48 H 7.068674 7.527132 8.614197 7.021829 6.153056 16 17 18 19 20 16 C 0.000000 17 C 2.375829 0.000000 18 C 6.678350 6.869694 0.000000 19 C 1.387691 2.790946 8.040095 0.000000 20 C 2.762254 1.394858 8.205301 2.430348 0.000000 21 C 3.826235 4.352806 6.855287 4.593581 5.046372 22 C 6.701714 7.351022 1.374854 8.053604 8.615487 23 C 2.371340 2.391803 8.694856 1.389665 1.388717 24 C 7.952460 7.849784 1.474321 9.307672 9.220827 25 C 4.971713 4.411788 7.279934 5.656606 5.156156 26 C 9.169467 9.212033 2.517439 10.538195 10.579469 27 C 8.152494 7.630919 2.490873 9.460071 9.006654 28 C 10.366190 10.207955 3.789908 11.728320 11.589299 29 C 9.474839 8.800781 3.773051 10.765957 10.167085 30 C 10.511119 10.031325 4.287116 11.839805 11.409839 31 C 11.858112 11.250499 5.718798 13.172863 12.620011 32 H 2.750761 3.870972 4.322475 3.983082 4.839251 33 H 4.150630 4.513304 3.651614 5.486023 5.770987 34 H 2.900128 4.132442 4.824484 4.176916 5.126796 35 H 4.571390 3.869836 4.128346 5.593136 5.019988 36 H 3.373173 3.035710 5.371867 4.158638 3.877069 37 H 4.551286 4.660228 4.313067 5.515864 5.605555 38 H 4.046718 2.925120 4.969952 5.107449 4.249843 39 H 3.356702 1.083083 6.671133 3.873986 2.149582 40 H 2.155556 3.873880 8.685281 1.082993 3.416303 41 H 3.845988 2.168190 8.977511 3.405492 1.083821 42 H 3.751616 4.834937 7.130678 4.444868 5.406251 43 H 7.623272 8.392547 2.219277 8.963420 9.643218 44 H 5.861953 4.971257 7.983221 6.446744 5.626097 45 H 9.294334 9.604010 2.749552 10.664380 10.944836 46 H 7.391747 6.673083 2.679833 8.655360 8.037886 47 H 11.296760 11.237262 4.664047 12.667206 12.617093 48 H 9.811296 8.880059 4.639842 11.048955 10.214544 21 22 23 24 25 21 C 0.000000 22 C 6.938856 0.000000 23 C 5.129445 8.897746 0.000000 24 C 7.829179 2.544781 9.850490 0.000000 25 C 2.098457 7.726168 5.712438 7.949197 0.000000 26 C 8.882360 3.035660 11.155887 1.407112 9.074498 27 C 7.971381 3.786641 9.812085 1.406562 7.732870 28 C 9.908354 4.421863 12.262824 2.432004 9.884163 29 C 9.097650 4.970929 11.048940 2.432350 8.663387 30 C 10.012722 5.234103 12.221938 2.812962 9.702974 31 C 11.232312 6.642076 13.494819 4.244658 10.769860 32 H 4.989438 4.227829 4.857855 5.705435 6.083780 33 H 3.205666 3.878435 6.150851 4.667612 3.883805 34 H 2.655668 4.670686 5.117216 6.078989 4.152424 35 H 6.453503 4.889458 5.753065 4.937824 6.580763 36 H 6.208874 5.794642 4.345406 6.429066 6.651834 37 H 7.054628 4.629645 5.959398 5.384193 7.646735 38 H 3.705263 5.724662 5.155372 5.650093 3.173447 39 H 4.726260 7.342409 3.376843 7.482493 4.341412 40 H 5.105867 8.547602 2.165133 10.017126 6.404315 41 H 5.826380 9.489868 2.146835 9.897919 5.620842 42 H 1.080727 7.008075 5.213993 8.221413 3.157319 43 H 7.685337 1.079847 9.870598 2.952063 8.540781 44 H 3.143213 8.543369 6.314124 8.510151 1.081147 45 H 9.050393 2.738150 11.399460 2.167501 9.470012 46 H 7.362219 4.052943 8.909517 2.150093 7.016924 47 H 10.764506 5.080303 13.252110 3.414210 10.800531 48 H 9.409366 5.912023 11.200527 3.414753 8.745671 26 27 28 29 30 26 C 0.000000 27 C 2.419087 0.000000 28 C 1.387636 2.794275 0.000000 29 C 2.794411 1.388646 2.431255 0.000000 30 C 2.418765 2.418554 1.406573 1.405335 0.000000 31 C 3.727444 3.728301 2.459378 2.459595 1.431697 32 H 6.830773 6.160181 8.101106 7.542297 8.419878 33 H 5.756705 4.965466 6.854713 6.202852 7.054130 34 H 7.115342 6.527013 8.330632 7.832695 8.655173 35 H 6.275873 4.736011 7.221765 5.926123 7.078500 36 H 7.723969 6.406904 8.789249 7.652216 8.765022 37 H 6.543565 5.589560 7.648919 6.846925 7.788263 38 H 6.981557 5.291379 7.831923 6.364292 7.569436 39 H 8.874244 7.084371 9.762577 8.161752 9.451976 40 H 11.188552 10.278623 12.427682 11.612016 12.629501 41 H 11.281707 9.554457 12.219596 10.637946 11.933253 42 H 9.206547 8.525688 10.313405 9.708583 10.549123 43 H 2.925708 4.330072 4.264687 5.332567 5.312481 44 H 9.632807 8.143241 10.329182 8.949874 10.021205 45 H 1.084428 3.408689 2.132147 3.878735 3.394236 46 H 3.397759 1.083190 3.877416 2.147934 3.402813 47 H 2.148552 3.878653 1.084384 3.413779 2.161831 48 H 3.878916 2.149864 3.413912 1.084511 2.160529 31 32 33 34 35 31 C 0.000000 32 H 9.823027 0.000000 33 H 8.371278 3.258215 0.000000 34 H 10.015524 2.626085 1.778315 0.000000 35 H 8.323831 3.063828 4.285813 4.772349 0.000000 36 H 10.048889 2.500918 4.735722 4.551613 1.775502 37 H 9.102813 2.479181 4.868316 4.902134 1.773782 38 H 8.734866 4.050748 2.618481 3.475383 3.509269 39 H 10.602288 4.331996 4.555840 4.593497 3.572524 40 H 13.989399 4.506707 6.160463 4.656877 6.460296 41 H 13.081131 5.818650 6.625904 6.126243 5.582707 42 H 11.815310 4.953413 3.587631 2.556301 6.885732 43 H 6.649954 5.161096 4.727201 5.461013 5.941989 44 H 10.989272 7.016744 4.780323 5.204971 7.180987 45 H 4.589562 6.863952 5.956286 7.136014 6.738886 46 H 4.604672 5.594396 4.484584 6.023958 3.880309 47 H 2.681411 8.978326 7.739208 9.167983 8.240382 48 H 2.681847 8.069481 6.692830 8.352991 6.141284 36 37 38 39 40 36 H 0.000000 37 H 1.771523 0.000000 38 H 4.014235 4.839794 0.000000 39 H 3.194851 4.735878 2.437085 0.000000 40 H 4.957802 6.157286 6.084991 4.956891 0.000000 41 H 4.548188 6.314109 4.797501 2.499962 4.304203 42 H 6.470042 7.230134 4.533533 5.385412 4.741007 43 H 6.825610 5.583798 6.725090 8.405278 9.389374 44 H 7.342540 8.397004 3.700143 4.737153 7.229563 45 H 8.031813 6.753616 7.507844 9.377664 11.225744 46 H 5.579623 4.979000 4.384975 6.069893 9.526846 47 H 9.773630 8.561952 8.860333 10.818650 13.328377 48 H 7.899011 7.260349 6.446849 8.134785 11.953316 41 42 43 44 45 41 H 0.000000 42 H 6.275505 0.000000 43 H 10.536500 7.683076 0.000000 44 H 5.906006 4.173166 9.359459 0.000000 45 H 11.717891 9.252246 2.262556 10.110659 0.000000 46 H 8.539061 7.980634 4.802993 7.403430 4.302240 47 H 13.269155 11.122187 4.712231 11.251910 2.454023 48 H 10.582084 10.109984 6.353953 8.912750 4.963219 46 47 48 46 H 0.000000 47 H 4.961799 0.000000 48 H 2.479419 4.309839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690793 0.0621648 0.0589686 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8192468377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000032 -0.000105 -0.000046 Rot= 1.000000 -0.000079 -0.000006 0.000006 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3146 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2840 2543. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44131795 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011200 0.000009520 -0.000033800 2 9 0.000003619 0.000000194 -0.000002539 3 9 -0.000019012 -0.000002207 -0.000003377 4 8 -0.000001572 0.000007190 -0.000013183 5 7 0.000000543 0.000031137 0.000078630 6 7 -0.000002806 -0.000002041 0.000027154 7 7 0.000015655 0.000026020 -0.000008831 8 7 0.000047819 -0.000007111 -0.000000382 9 7 -0.000034665 -0.000010652 0.000013041 10 6 -0.000019583 -0.000036016 0.000038385 11 6 -0.000000309 0.000024771 -0.000020251 12 6 -0.000007974 -0.000010724 -0.000031438 13 6 0.000004084 0.000008375 -0.000050746 14 6 -0.000001516 -0.000005512 -0.000009851 15 6 0.000009818 -0.000011743 0.000024825 16 6 0.000008161 -0.000008057 0.000030733 17 6 0.000009453 0.000005863 0.000009538 18 6 -0.000003384 0.000010092 -0.000002320 19 6 -0.000024921 -0.000000655 -0.000018690 20 6 -0.000024322 -0.000005461 0.000006076 21 6 -0.000017019 -0.000049165 -0.000025892 22 6 0.000008600 -0.000014954 0.000002462 23 6 0.000042823 0.000007087 0.000008219 24 6 0.000009509 -0.000003649 -0.000003647 25 6 -0.000032768 -0.000003471 -0.000016344 26 6 0.000008197 0.000013536 -0.000021808 27 6 -0.000003002 -0.000000392 -0.000006867 28 6 -0.000036678 -0.000007527 -0.000006387 29 6 0.000006909 -0.000005626 0.000024616 30 6 -0.000004007 0.000000462 -0.000005430 31 6 0.000048252 0.000023076 -0.000019168 32 1 0.000005035 -0.000010543 0.000011238 33 1 0.000002394 0.000002282 -0.000005841 34 1 -0.000007247 -0.000001111 0.000007433 35 1 -0.000002382 0.000003804 0.000005201 36 1 -0.000002731 -0.000000662 -0.000007163 37 1 0.000000270 -0.000002936 -0.000006528 38 1 0.000004784 0.000011297 -0.000001388 39 1 0.000006398 0.000004321 0.000004576 40 1 0.000004169 -0.000002453 0.000002188 41 1 0.000001241 0.000002947 0.000002039 42 1 -0.000001600 0.000005429 0.000014799 43 1 0.000009157 -0.000003653 -0.000003585 44 1 -0.000001593 0.000006288 0.000005041 45 1 -0.000001657 -0.000004606 0.000013837 46 1 -0.000000444 0.000002597 -0.000000934 47 1 0.000006207 -0.000000392 0.000002649 48 1 -0.000000704 0.000005031 -0.000006289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078630 RMS 0.000017004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038999 RMS 0.000008074 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= -1.13D-07 DEPred=-9.20D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.82D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00242 0.00372 0.00437 0.00645 Eigenvalues --- 0.00727 0.00960 0.01178 0.01457 0.01555 Eigenvalues --- 0.01629 0.01741 0.01791 0.01905 0.01999 Eigenvalues --- 0.02017 0.02081 0.02087 0.02108 0.02115 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02359 0.02433 0.02445 0.02894 0.03174 Eigenvalues --- 0.03760 0.04192 0.04828 0.05044 0.05318 Eigenvalues --- 0.05518 0.05628 0.05750 0.05847 0.06363 Eigenvalues --- 0.06901 0.07889 0.08272 0.09375 0.12858 Eigenvalues --- 0.14700 0.15935 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16034 0.16108 0.16127 0.16345 0.17093 Eigenvalues --- 0.17798 0.19022 0.19490 0.21931 0.22261 Eigenvalues --- 0.22605 0.23059 0.23458 0.23716 0.24142 Eigenvalues --- 0.24359 0.24633 0.24842 0.24976 0.25001 Eigenvalues --- 0.25062 0.25365 0.25660 0.25700 0.26200 Eigenvalues --- 0.26890 0.27311 0.28077 0.28547 0.29746 Eigenvalues --- 0.30867 0.32163 0.33197 0.33522 0.34424 Eigenvalues --- 0.34523 0.34650 0.34660 0.34857 0.35152 Eigenvalues --- 0.35268 0.35435 0.35442 0.35529 0.35603 Eigenvalues --- 0.35630 0.35681 0.35806 0.35934 0.36040 Eigenvalues --- 0.37185 0.40025 0.40959 0.41163 0.41800 Eigenvalues --- 0.42431 0.43060 0.43449 0.45024 0.45556 Eigenvalues --- 0.46124 0.46373 0.46690 0.46946 0.47039 Eigenvalues --- 0.47364 0.47983 0.48552 0.48913 0.51228 Eigenvalues --- 0.52197 0.53362 0.54581 0.57023 0.61332 Eigenvalues --- 0.62102 0.68180 1.29267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.63708872D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.96200 -0.75065 -0.25201 0.04066 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00216149 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33942 -0.00003 0.00019 -0.00006 0.00013 3.33955 R2 3.25857 0.00001 -0.00008 0.00003 -0.00005 3.25851 R3 2.57382 -0.00000 0.00002 -0.00000 0.00002 2.57384 R4 2.54873 0.00002 -0.00000 0.00001 0.00001 2.54874 R5 2.67440 0.00002 -0.00008 0.00004 -0.00004 2.67436 R6 1.84876 0.00001 -0.00003 0.00002 -0.00001 1.84875 R7 2.57496 0.00004 -0.00007 0.00004 -0.00003 2.57493 R8 2.75570 0.00000 -0.00002 0.00002 0.00000 2.75570 R9 2.54626 -0.00003 0.00002 -0.00002 -0.00000 2.54625 R10 2.45581 -0.00001 -0.00003 -0.00001 -0.00004 2.45577 R11 2.61716 -0.00001 0.00010 -0.00003 0.00007 2.61723 R12 2.50778 -0.00001 -0.00003 0.00001 -0.00002 2.50776 R13 2.50875 0.00000 0.00002 -0.00001 0.00002 2.50877 R14 2.56807 -0.00002 0.00008 -0.00004 0.00004 2.56811 R15 2.20033 -0.00004 0.00002 -0.00002 0.00001 2.20034 R16 2.97131 -0.00000 0.00000 -0.00001 -0.00001 2.97130 R17 2.93940 -0.00000 0.00000 0.00003 0.00003 2.93943 R18 2.91501 -0.00001 -0.00000 -0.00002 -0.00003 2.91498 R19 2.90989 0.00001 -0.00005 0.00003 -0.00002 2.90987 R20 2.85814 0.00001 -0.00005 0.00002 -0.00003 2.85812 R21 2.06577 0.00001 -0.00001 0.00001 0.00000 2.06577 R22 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R23 2.05809 0.00001 -0.00001 0.00001 -0.00000 2.05809 R24 2.64255 0.00001 -0.00010 0.00003 -0.00006 2.64249 R25 2.64671 -0.00002 0.00007 -0.00003 0.00004 2.64675 R26 2.06101 -0.00001 0.00002 -0.00001 0.00001 2.06103 R27 2.06479 0.00000 0.00000 0.00000 0.00001 2.06479 R28 2.06598 0.00000 0.00001 -0.00000 0.00001 2.06598 R29 2.62236 0.00001 0.00004 -0.00000 0.00004 2.62239 R30 2.63590 0.00001 -0.00004 0.00001 -0.00003 2.63587 R31 2.04673 0.00000 -0.00001 0.00001 -0.00000 2.04673 R32 2.59810 -0.00000 -0.00002 0.00000 -0.00001 2.59808 R33 2.78606 0.00000 -0.00003 0.00001 -0.00002 2.78604 R34 2.62609 -0.00001 -0.00004 0.00000 -0.00004 2.62605 R35 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R36 2.62429 -0.00001 0.00006 -0.00002 0.00004 2.62434 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04228 0.00001 -0.00001 0.00000 -0.00000 2.04228 R39 2.04062 0.00000 -0.00001 0.00001 -0.00000 2.04061 R40 2.65906 -0.00001 0.00002 -0.00001 0.00001 2.65907 R41 2.65802 0.00000 -0.00002 0.00002 -0.00000 2.65801 R42 2.04307 0.00000 -0.00001 0.00000 -0.00000 2.04307 R43 2.62225 -0.00002 0.00004 -0.00003 0.00001 2.62226 R44 2.04927 0.00002 -0.00003 0.00002 -0.00000 2.04927 R45 2.62416 0.00000 0.00001 -0.00001 0.00000 2.62416 R46 2.04693 0.00000 0.00000 -0.00001 -0.00000 2.04693 R47 2.65804 -0.00000 -0.00002 0.00001 -0.00001 2.65803 R48 2.04919 0.00001 -0.00002 0.00002 -0.00001 2.04918 R49 2.65570 -0.00001 0.00001 -0.00001 0.00000 2.65570 R50 2.04943 0.00001 -0.00003 0.00002 -0.00001 2.04942 R51 2.70552 0.00002 -0.00001 0.00001 0.00000 2.70552 A1 1.55741 0.00001 -0.00003 0.00001 -0.00002 1.55738 A2 1.87631 0.00001 0.00001 0.00006 0.00007 1.87638 A3 2.10107 -0.00001 -0.00007 0.00001 -0.00006 2.10101 A4 1.90643 0.00000 0.00003 -0.00003 -0.00000 1.90642 A5 2.27554 0.00001 0.00004 0.00002 0.00006 2.27560 A6 1.96307 0.00002 0.00001 0.00002 0.00003 1.96310 A7 1.79260 0.00000 0.00001 0.00001 0.00002 1.79262 A8 1.79274 0.00003 -0.00004 0.00002 -0.00002 1.79272 A9 1.87053 0.00000 0.00005 -0.00003 0.00003 1.87056 A10 1.90418 -0.00001 0.00002 0.00007 0.00008 1.90426 A11 1.93086 0.00000 0.00004 -0.00005 -0.00002 1.93085 A12 1.91933 0.00001 -0.00007 0.00002 -0.00005 1.91928 A13 1.90971 -0.00000 -0.00004 0.00001 -0.00003 1.90968 A14 1.92838 -0.00000 0.00000 -0.00001 -0.00001 1.92837 A15 1.94501 -0.00001 0.00005 -0.00004 0.00001 1.94502 A16 1.97906 0.00001 -0.00001 0.00002 0.00001 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0.00012 -0.00014 1.00997 D60 -3.12141 0.00000 -0.00031 0.00018 -0.00013 -3.12155 D61 1.05681 0.00001 -0.00034 0.00020 -0.00014 1.05668 D62 -1.03003 0.00000 -0.00032 0.00018 -0.00014 -1.03017 D63 1.96287 0.00000 0.00031 0.00003 0.00034 1.96321 D64 -1.21857 0.00000 0.00036 0.00001 0.00036 -1.21821 D65 -2.13064 -0.00000 0.00036 0.00001 0.00038 -2.13027 D66 0.97110 -0.00000 0.00041 -0.00001 0.00040 0.97150 D67 -0.07404 -0.00000 0.00034 0.00001 0.00035 -0.07369 D68 3.02771 -0.00000 0.00039 -0.00001 0.00038 3.02808 D69 -0.00086 -0.00000 0.00004 -0.00002 0.00001 -0.00085 D70 -3.14147 -0.00000 0.00004 -0.00004 0.00001 -3.14146 D71 3.13574 0.00000 -0.00005 0.00007 0.00002 3.13576 D72 -0.00486 0.00000 -0.00005 0.00006 0.00001 -0.00485 D73 3.14110 0.00000 -0.00006 0.00005 -0.00000 3.14110 D74 0.00709 0.00000 -0.00008 0.00004 -0.00003 0.00706 D75 0.00438 -0.00000 0.00003 -0.00004 -0.00001 0.00438 D76 -3.12962 -0.00000 0.00001 -0.00005 -0.00004 -3.12966 D77 -3.13872 -0.00000 0.00004 -0.00005 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-0.00002 0.00002 D96 -3.13997 -0.00000 -0.00002 -0.00001 -0.00002 -3.13999 D97 3.14102 -0.00000 -0.00002 0.00003 0.00001 3.14103 D98 -0.00216 0.00000 -0.00001 0.00002 0.00001 -0.00216 D99 -0.00180 0.00000 -0.00003 0.00003 0.00000 -0.00180 D100 3.13820 0.00000 -0.00001 0.00001 0.00000 3.13820 D101 -3.13774 -0.00000 -0.00022 -0.00002 -0.00025 -3.13799 D102 0.00935 -0.00000 -0.00052 -0.00002 -0.00054 0.00881 D103 0.00324 -0.00000 -0.00024 0.00000 -0.00024 0.00300 D104 -3.13286 -0.00000 -0.00054 0.00000 -0.00053 -3.13339 D105 3.13850 0.00000 0.00017 0.00002 0.00020 3.13869 D106 -0.00117 0.00000 0.00015 0.00002 0.00017 -0.00100 D107 -0.00250 0.00000 0.00019 -0.00000 0.00019 -0.00231 D108 3.14102 0.00000 0.00017 -0.00001 0.00016 3.14118 D109 -0.00182 0.00000 0.00012 0.00001 0.00013 -0.00169 D110 -3.14070 -0.00000 -0.00001 -0.00001 -0.00002 -3.14072 D111 3.13436 0.00000 0.00042 0.00001 0.00042 3.13478 D112 -0.00452 0.00000 0.00028 -0.00001 0.00027 -0.00425 D113 0.00036 -0.00000 -0.00002 -0.00001 -0.00003 0.00033 D114 -3.14022 -0.00000 -0.00007 0.00000 -0.00007 -3.14029 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00058 0.00000 -0.00005 0.00001 -0.00004 -0.00062 D117 -0.00038 -0.00000 0.00005 -0.00002 0.00003 -0.00035 D118 -3.14111 -0.00000 -0.00003 -0.00001 -0.00004 -3.14115 D119 3.13851 0.00000 0.00018 -0.00000 0.00018 3.13869 D120 -0.00222 0.00000 0.00011 -0.00000 0.00011 -0.00211 D121 0.00110 0.00000 -0.00010 0.00002 -0.00008 0.00102 D122 -3.14136 0.00000 -0.00002 0.00002 -0.00001 -3.14136 D123 -3.14150 -0.00000 -0.00005 0.00001 -0.00004 -3.14154 D124 -0.00077 0.00000 0.00002 0.00001 0.00003 -0.00074 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.014324 0.000006 NO RMS Displacement 0.002162 0.000004 NO Predicted change in Energy=-8.129178D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761231 -1.783228 2.574098 2 9 0 -3.576617 -1.125098 1.748604 3 9 0 -7.050952 -1.126703 -1.412271 4 8 0 -0.881998 0.265844 -1.285297 5 7 0 -2.116109 2.064319 0.704600 6 7 0 1.549807 -1.023354 0.242946 7 7 0 -1.795252 2.767870 -0.417334 8 7 0 -3.440745 3.819044 0.726126 9 7 0 8.661116 1.011496 -1.652376 10 6 0 -1.571974 -0.220307 -0.149337 11 6 0 -0.894081 -1.578845 0.259440 12 6 0 -1.436838 0.810112 1.008025 13 6 0 -3.057956 -0.468050 -0.480870 14 6 0 -0.817213 -2.550629 -0.932545 15 6 0 0.478161 -1.405026 0.871195 16 6 0 -3.987111 -0.903942 0.468887 17 6 0 -3.547827 -0.267940 -1.777662 18 6 0 2.663793 -0.994561 1.065365 19 6 0 -5.327314 -1.132636 0.190868 20 6 0 -4.885411 -0.483707 -2.109169 21 6 0 -3.097698 2.707799 1.366380 22 6 0 2.423464 -1.375424 2.364360 23 6 0 -5.753272 -0.912627 -1.113458 24 6 0 3.958225 -0.571772 0.500310 25 6 0 -2.620756 3.805188 -0.357511 26 6 0 5.142480 -0.599643 1.259749 27 6 0 4.023758 -0.125985 -0.832129 28 6 0 6.351325 -0.193851 0.712414 29 6 0 5.227988 0.281722 -1.390653 30 6 0 6.403311 0.251410 -0.620804 31 6 0 7.648355 0.670541 -1.189972 32 1 0 -1.535464 -2.018630 1.027691 33 1 0 -0.377441 1.023638 1.163523 34 1 0 -1.864887 0.424620 1.932306 35 1 0 -0.166445 -2.148996 -1.710174 36 1 0 -1.809599 -2.721261 -1.356717 37 1 0 -0.415136 -3.512457 -0.603209 38 1 0 -1.067382 1.223938 -1.354550 39 1 0 -2.850394 0.058854 -2.539147 40 1 0 -6.007729 -1.468557 0.963567 41 1 0 -5.252126 -0.325354 -3.116696 42 1 0 -3.518250 2.340932 2.291860 43 1 0 3.112570 -1.435770 3.193551 44 1 0 -2.623397 4.572640 -1.119014 45 1 0 5.126450 -0.945293 2.287488 46 1 0 3.115030 -0.102962 -1.421180 47 1 0 7.256837 -0.221053 1.308390 48 1 0 5.265071 0.624509 -2.418892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464470 0.000000 3 F 8.795019 4.697035 0.000000 4 O 4.668387 4.289551 6.325449 0.000000 5 N 5.155359 3.659974 6.246314 2.952496 0.000000 6 N 2.575565 5.343929 8.759194 3.148212 4.815163 7 N 6.016374 4.797890 6.616644 2.801344 1.362596 8 N 7.242724 5.050590 6.485889 4.818531 2.198678 9 N 9.385189 12.879977 15.858709 9.579237 11.082074 10 C 3.911990 2.905068 5.695240 1.415209 2.498961 11 C 2.852976 3.101531 6.395789 2.406084 3.868354 12 C 3.742927 2.978615 6.413062 2.421447 1.458256 13 C 5.064456 2.381444 4.152752 2.433208 2.950476 14 C 3.921344 4.103048 6.412270 2.839218 5.066076 15 C 1.767214 4.158056 7.872689 3.048327 4.335244 16 C 5.267998 1.362017 3.602153 3.753304 3.516643 17 C 6.308874 3.629063 3.625310 2.762968 3.694708 18 C 2.553040 6.279058 10.026585 4.436988 5.686331 19 C 6.570649 2.343403 2.353937 4.888317 4.560294 20 C 7.450256 4.123923 2.364038 4.155468 4.698805 21 C 6.043114 3.881566 6.168673 4.231296 1.347418 22 C 1.724330 6.036786 10.202420 5.190360 5.932483 23 C 7.536230 3.601995 1.348737 5.014742 5.039494 24 C 3.998625 7.657562 11.187846 5.226639 6.624820 25 C 7.159788 5.445834 6.712876 4.051052 2.100803 26 C 4.724800 8.748584 12.493889 6.597019 7.751903 27 C 4.999293 8.088517 11.134954 4.942199 6.697532 28 C 6.102552 10.025215 13.601674 7.518186 8.763380 29 C 6.319430 9.452785 12.359470 6.110915 7.842417 30 C 6.795603 10.349291 13.547797 7.315564 8.810440 31 C 8.223240 11.741360 14.810440 8.540479 10.043743 32 H 2.778776 2.341883 6.096684 3.315985 4.136666 33 H 3.341376 3.897962 7.469567 2.612576 2.077641 34 H 3.490413 2.316331 6.363024 3.368123 2.063731 35 H 4.398791 4.963948 6.966366 2.554210 5.233006 36 H 4.789612 3.913197 5.478821 3.128633 5.219651 37 H 3.803860 4.607111 7.097920 3.867657 5.975291 38 H 5.274576 4.630744 6.428993 0.978318 2.458896 39 H 6.525517 4.507100 4.507780 2.342982 3.883678 40 H 6.965030 2.577703 2.617210 5.859919 5.262412 41 H 8.406604 5.207501 2.604419 4.775097 5.490669 42 H 5.949984 3.508832 6.182642 4.904270 2.135862 43 H 2.456266 6.850518 11.162719 6.237960 6.766430 44 H 8.092703 6.449503 7.223002 4.648506 3.142385 45 H 4.454147 8.721588 12.728325 7.094583 8.001123 46 H 4.932131 7.474652 10.217402 4.016306 6.048212 47 H 6.799656 10.880019 14.592294 8.555988 9.666417 48 H 7.142249 9.929984 12.480562 6.261000 8.143161 6 7 8 9 10 6 N 0.000000 7 N 5.098899 0.000000 8 N 6.970502 2.262767 0.000000 9 N 7.635678 10.674541 12.648899 0.000000 10 C 3.247197 3.008468 4.535978 10.415978 0.000000 11 C 2.506278 4.490441 5.986694 10.082991 1.572343 12 C 3.587059 2.448045 3.626125 10.444471 1.555478 13 C 4.697208 3.474138 4.470184 11.870053 1.542542 14 C 3.052398 5.432167 7.085679 10.151139 2.571669 15 C 1.299536 4.923593 6.532211 8.897682 2.578390 16 C 5.542812 4.367131 4.761437 12.967124 2.585042 17 C 5.535285 3.760073 4.794148 12.276439 2.560802 18 C 1.384978 6.019748 7.781469 6.883188 4.474001 19 C 6.878187 5.297104 5.325859 14.271336 3.879518 20 C 6.872824 4.794178 5.351601 13.636448 3.858652 21 C 6.064891 2.209436 1.327582 12.258060 3.633048 22 C 2.321126 6.534697 8.003452 7.793579 4.859680 23 C 7.428799 5.449456 5.578581 14.552226 4.346503 24 C 2.463867 6.715488 8.606684 5.409065 5.579307 25 C 6.408508 1.327051 1.358986 11.694531 4.165080 26 C 3.757754 7.892077 9.668573 4.843247 6.871194 27 C 2.842796 6.512091 8.585465 4.844766 5.638024 28 C 4.895206 8.741558 10.582445 3.518555 7.970067 29 C 4.230943 7.513600 9.598975 3.519580 6.930540 30 C 5.091914 8.578485 10.556878 2.596066 8.003122 31 C 6.489593 9.704508 11.685574 1.164369 9.321534 32 H 3.335461 5.006612 6.148127 10.969717 2.149579 33 H 2.958366 2.748025 4.170065 9.467046 2.167466 34 H 4.075623 3.319108 3.931961 11.135130 2.198855 35 H 2.833244 5.338541 7.230083 9.376455 2.851590 36 H 4.089917 5.568950 7.055102 11.120107 2.787293 37 H 3.282166 6.432867 8.041912 10.195355 3.518881 38 H 3.801578 1.947279 4.086152 9.735375 1.947562 39 H 5.317235 3.599192 5.014933 11.584850 2.724607 40 H 7.604857 6.131815 5.882559 15.105259 4.740528 41 H 7.618444 5.366989 5.935016 14.053815 4.728612 42 H 6.418853 3.238939 2.154610 12.870950 4.038239 43 H 3.364280 7.402418 8.754838 7.762634 5.881938 44 H 7.112364 2.106033 2.154184 11.845103 5.001811 45 H 4.120512 8.307443 9.926409 5.643175 7.164678 46 H 2.462998 5.775834 7.935442 5.661674 4.857917 47 H 5.860806 9.687730 11.449877 3.501045 8.948345 48 H 4.858396 7.645155 9.792212 3.502918 7.253259 11 12 13 14 15 11 C 0.000000 12 C 2.561656 0.000000 13 C 2.542495 2.545296 0.000000 14 C 1.539838 3.929928 3.092261 0.000000 15 C 1.512450 2.931345 3.900017 2.498776 0.000000 16 C 3.172727 3.119702 1.398345 3.837166 4.511274 17 C 3.593135 3.657666 1.400602 3.658024 4.951563 18 C 3.694505 4.480547 5.950333 4.304694 2.232301 19 C 4.456160 4.424683 2.458229 4.859400 5.851545 20 C 4.768685 4.825300 2.447692 4.712414 6.204781 21 C 4.945358 2.547172 3.674225 6.175495 5.472413 22 C 3.934231 4.638765 6.242166 4.769977 2.452473 23 C 5.093175 5.108827 2.804022 5.203888 6.558358 24 C 4.961561 5.592324 7.085215 5.364118 3.597598 25 C 5.687693 3.498118 4.297316 6.631730 6.185413 26 C 6.196735 6.733365 8.384166 6.643075 4.749261 27 C 5.242849 5.837855 7.098667 5.415163 4.136244 28 C 7.390487 7.858169 9.488608 7.723227 5.998850 29 C 6.607892 7.103011 8.369393 6.691527 5.524665 30 C 7.574733 8.027027 9.489614 7.751424 6.330658 31 C 8.951745 9.348337 10.790010 9.061349 7.743904 32 H 1.093158 2.830529 2.645380 2.154399 2.110851 33 H 2.803070 1.091831 3.480564 4.166808 2.591509 34 H 2.784747 1.089093 2.836140 4.261115 3.156491 35 H 2.175754 4.214122 3.563370 1.090649 2.762693 36 H 2.180654 4.266328 2.720747 1.092642 3.453971 37 H 2.170808 4.724887 4.033346 1.093271 2.722703 38 H 3.238918 2.426831 2.754728 3.806315 3.775460 39 H 3.786992 3.891652 2.134763 3.677553 4.985243 40 H 5.163076 5.107577 3.433448 5.630948 6.486859 41 H 5.653502 5.732279 3.432538 5.421329 7.064358 42 H 5.136307 2.885120 3.973699 6.451338 5.658780 43 H 4.968171 5.524276 7.246602 5.806098 3.512035 44 H 6.536929 4.482057 5.099473 7.351057 7.022327 45 H 6.384447 6.913410 8.653097 6.947867 4.880966 46 H 4.590825 5.239680 6.254856 4.657507 3.728730 47 H 8.329548 8.759767 10.471744 8.697069 6.895171 48 H 7.068477 7.529528 8.615242 7.020321 6.152900 16 17 18 19 20 16 C 0.000000 17 C 2.375805 0.000000 18 C 6.678212 6.869861 0.000000 19 C 1.387710 2.790946 8.039999 0.000000 20 C 2.762230 1.394843 8.205432 2.430341 0.000000 21 C 3.826385 4.352314 6.855133 4.593687 5.045897 22 C 6.701536 7.351134 1.374847 8.053420 8.615526 23 C 2.371332 2.391815 8.694881 1.389643 1.388739 24 C 7.952338 7.849986 1.474311 9.307607 9.221011 25 C 4.972501 4.412104 7.279328 5.657586 5.156703 26 C 9.168832 9.211803 2.517466 10.537703 10.579303 27 C 8.153029 7.631715 2.490866 9.460572 9.007336 28 C 10.365654 10.207799 3.789935 11.727912 11.589201 29 C 9.475322 8.801524 3.773065 10.766430 10.167743 30 C 10.511095 10.031609 4.287144 11.839846 11.410122 31 C 11.858114 11.250804 5.718825 13.172932 12.620321 32 H 2.750520 3.870984 4.322487 3.982886 4.839217 33 H 4.150638 4.513323 3.651283 5.486056 5.770996 34 H 2.900087 4.132285 4.824375 4.176847 5.126611 35 H 4.571209 3.869970 4.128751 5.592988 5.020062 36 H 3.372986 3.036019 5.372077 4.158493 3.877299 37 H 4.551126 4.660470 4.313205 5.515759 5.605765 38 H 4.046926 2.925291 4.969848 5.107717 4.250041 39 H 3.356690 1.083082 6.671464 3.873985 2.149546 40 H 2.155550 3.873878 8.685063 1.082992 3.416318 41 H 3.845963 2.168166 8.977707 3.405486 1.083820 42 H 3.751302 4.834056 7.130740 4.444385 5.405254 43 H 7.623129 8.392714 2.219288 8.963238 9.643286 44 H 5.862943 4.971882 7.982456 6.448034 5.627057 45 H 9.293332 9.603506 2.749672 10.663588 10.944452 46 H 7.392856 6.674425 2.679826 8.656332 8.038989 47 H 11.295905 11.236845 4.664058 12.666519 12.616771 48 H 9.812150 8.881148 4.639836 11.049752 10.215496 21 22 23 24 25 21 C 0.000000 22 C 6.939157 0.000000 23 C 5.129245 8.897663 0.000000 24 C 7.828902 2.544805 9.850563 0.000000 25 C 2.098461 7.726026 5.713308 7.948373 0.000000 26 C 8.879813 3.035630 11.155603 1.407119 9.071158 27 C 7.973638 3.786764 9.812658 1.406561 7.734918 28 C 9.906123 4.421893 12.262614 2.432024 9.881057 29 C 9.099677 4.971078 11.049496 2.432383 8.665159 30 C 10.012588 5.234212 12.222119 2.813000 9.702188 31 C 11.232230 6.642193 13.495031 4.244696 10.769106 32 H 4.989430 4.227707 4.857742 5.705449 6.083872 33 H 3.205830 3.878476 6.150880 4.667246 3.883688 34 H 2.655749 4.670844 5.117074 6.078819 4.152450 35 H 6.453362 4.889568 5.753026 4.938297 6.580703 36 H 6.208796 5.794525 4.345444 6.429358 6.652137 37 H 7.054573 4.629366 5.959460 5.384391 7.646768 38 H 3.705062 5.724769 5.155637 5.649939 3.173312 39 H 4.725591 7.342691 3.376842 7.482866 4.341346 40 H 5.106122 8.547275 2.165141 10.016939 6.405405 41 H 5.825766 9.489958 2.146858 9.898182 5.621262 42 H 1.080726 7.008603 5.213172 8.221385 3.157326 43 H 7.686035 1.079845 9.870519 2.952147 8.541002 44 H 3.143212 8.543077 6.315403 8.509109 1.081146 45 H 9.046001 2.738076 11.398941 2.167551 9.464793 46 H 7.366740 4.053115 8.910500 2.150090 7.021700 47 H 10.760945 5.080270 13.251663 3.414212 10.795958 48 H 9.412984 5.912187 11.201375 3.414772 8.749416 26 27 28 29 30 26 C 0.000000 27 C 2.419059 0.000000 28 C 1.387641 2.794241 0.000000 29 C 2.794413 1.388648 2.431243 0.000000 30 C 2.418773 2.418544 1.406566 1.405336 0.000000 31 C 3.727453 3.728298 2.459376 2.459599 1.431697 32 H 6.830982 6.160032 8.101275 7.542168 8.419903 33 H 5.754462 4.967375 6.852888 6.204441 7.053989 34 H 7.113694 6.528507 8.329272 7.833987 8.655141 35 H 6.277390 4.735118 7.223078 5.925403 7.078868 36 H 7.725190 6.406146 8.790323 7.651581 8.765286 37 H 6.545395 5.587878 7.650425 6.845488 7.788339 38 H 6.980143 5.292913 7.830688 6.365592 7.569376 39 H 8.874191 7.085340 9.762588 8.162657 9.452416 40 H 11.187935 10.278995 12.427154 11.612371 12.629427 41 H 11.281681 9.555156 12.219633 10.638635 11.933622 42 H 9.204373 8.528005 10.311561 9.710712 10.549269 43 H 2.925617 4.330346 4.264732 5.332888 5.312707 44 H 9.629116 8.145186 10.325657 8.951537 10.020115 45 H 1.084426 3.408696 2.132098 3.878737 3.394206 46 H 3.397739 1.083189 3.877382 2.147908 3.402789 47 H 2.148535 3.878616 1.084380 3.413773 2.161832 48 H 3.878914 2.149864 3.413903 1.084506 2.160536 31 32 33 34 35 31 C 0.000000 32 H 9.823044 0.000000 33 H 8.371202 3.258045 0.000000 34 H 10.015531 2.626083 1.778298 0.000000 35 H 8.324151 3.063840 4.285821 4.772406 0.000000 36 H 10.049130 2.500849 4.735711 4.551626 1.775492 37 H 9.102837 2.479212 4.868154 4.902162 1.773766 38 H 8.734839 4.050731 2.618555 3.475391 3.509251 39 H 10.602743 4.332125 4.555883 4.593353 3.572867 40 H 13.989356 4.506422 6.160451 4.656792 6.460068 41 H 13.081532 5.818651 6.625904 6.126032 5.582841 42 H 11.815516 4.953316 3.587908 2.556392 6.885516 43 H 6.650200 5.160900 4.727565 5.461397 5.941982 44 H 10.988189 7.016892 4.780137 5.204994 7.180980 45 H 4.589515 6.864419 5.952547 7.133135 6.741287 46 H 4.604650 5.594090 4.488572 6.026921 3.877866 47 H 2.681424 8.978566 7.736437 9.165807 8.242198 48 H 2.681866 8.069225 6.695591 8.355188 6.139705 36 37 38 39 40 36 H 0.000000 37 H 1.771523 0.000000 38 H 4.014410 4.839771 0.000000 39 H 3.195377 4.736307 2.437175 0.000000 40 H 4.957548 6.157062 6.085246 4.956889 0.000000 41 H 4.548503 6.314405 4.797660 2.499899 4.304229 42 H 6.469730 7.230001 4.533292 5.384472 4.740683 43 H 6.825333 5.583253 6.725419 8.405632 9.389022 44 H 7.343008 8.397099 3.700063 4.737359 7.230969 45 H 8.033871 6.756896 7.505570 9.377354 11.224817 46 H 5.577778 4.975520 4.388357 6.071434 9.527675 47 H 9.775178 8.564270 8.858436 10.818411 13.327561 48 H 7.897679 7.257819 6.449194 8.136043 11.953993 41 42 43 44 45 41 H 0.000000 42 H 6.274383 0.000000 43 H 10.536620 7.684029 0.000000 44 H 5.906886 4.173169 9.359515 0.000000 45 H 11.717695 9.248251 2.262130 10.105047 0.000000 46 H 8.540112 7.984966 4.803345 7.408246 4.302274 47 H 13.269002 11.119060 4.712146 11.246814 2.453917 48 H 10.583033 10.113556 6.354331 8.916577 4.963215 46 47 48 46 H 0.000000 47 H 4.961761 0.000000 48 H 2.479379 4.309842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690610 0.0621647 0.0589697 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.7986751610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000037 -0.000122 0.000015 Rot= 1.000000 -0.000074 -0.000009 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1651 1450. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44131804 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018844 0.000001033 -0.000057402 2 9 -0.000000257 0.000001609 -0.000003082 3 9 -0.000014156 -0.000001589 -0.000000318 4 8 0.000006797 0.000011676 -0.000013609 5 7 -0.000000539 0.000020761 0.000074707 6 7 0.000014785 -0.000001344 0.000025734 7 7 0.000004351 0.000011637 -0.000042803 8 7 0.000021940 -0.000047809 -0.000034229 9 7 -0.000039848 -0.000004617 0.000020746 10 6 -0.000026685 -0.000040155 0.000052079 11 6 -0.000002133 0.000029348 -0.000026894 12 6 -0.000006835 -0.000007882 -0.000034064 13 6 0.000003053 0.000019236 -0.000083890 14 6 0.000002935 -0.000011785 -0.000021153 15 6 0.000009017 -0.000016642 0.000062912 16 6 -0.000009746 -0.000015013 0.000048757 17 6 0.000013323 0.000007463 0.000018794 18 6 -0.000024604 -0.000002901 -0.000017194 19 6 -0.000009447 0.000000371 -0.000005401 20 6 -0.000035631 -0.000010206 0.000013914 21 6 0.000003803 -0.000025199 -0.000002687 22 6 0.000017042 -0.000001609 0.000017347 23 6 0.000042013 0.000011559 -0.000013631 24 6 0.000020131 -0.000002383 -0.000003269 25 6 -0.000009702 0.000031335 0.000026612 26 6 0.000014682 0.000013447 -0.000023601 27 6 -0.000007379 0.000004526 -0.000018558 28 6 -0.000046282 -0.000009901 0.000000186 29 6 0.000008163 -0.000007673 0.000036927 30 6 -0.000002060 0.000008770 -0.000008109 31 6 0.000052475 0.000009706 -0.000031460 32 1 0.000010889 -0.000010839 0.000010837 33 1 0.000000161 0.000005182 -0.000006917 34 1 -0.000010109 -0.000004255 0.000005713 35 1 -0.000003886 0.000006352 0.000009818 36 1 -0.000002091 0.000000524 -0.000005116 37 1 -0.000002015 -0.000002135 -0.000005110 38 1 0.000005635 0.000014145 0.000002276 39 1 0.000010372 0.000002224 0.000006991 40 1 0.000001560 -0.000003321 0.000000263 41 1 -0.000000974 0.000002864 0.000001996 42 1 -0.000002774 0.000007297 0.000016364 43 1 0.000010939 0.000000461 -0.000005484 44 1 -0.000001690 0.000004280 0.000002024 45 1 -0.000004041 -0.000006360 0.000013864 46 1 -0.000000361 0.000001100 0.000001638 47 1 0.000008889 0.000000533 0.000002385 48 1 -0.000000868 0.000006180 -0.000008900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083890 RMS 0.000020751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051801 RMS 0.000010236 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= -8.68D-08 DEPred=-8.13D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.60D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00065 0.00245 0.00347 0.00381 0.00638 Eigenvalues --- 0.00723 0.00959 0.01184 0.01457 0.01550 Eigenvalues --- 0.01630 0.01738 0.01799 0.01906 0.01999 Eigenvalues --- 0.02017 0.02081 0.02087 0.02110 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02363 0.02427 0.02444 0.02893 0.03305 Eigenvalues --- 0.03759 0.04821 0.05049 0.05187 0.05499 Eigenvalues --- 0.05534 0.05624 0.05787 0.05830 0.06411 Eigenvalues --- 0.06926 0.07993 0.08319 0.09382 0.12857 Eigenvalues --- 0.14759 0.15961 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16034 0.16104 0.16141 0.16357 0.17104 Eigenvalues --- 0.17887 0.19004 0.19633 0.21928 0.22287 Eigenvalues --- 0.22606 0.23319 0.23466 0.23725 0.24183 Eigenvalues --- 0.24345 0.24679 0.24931 0.24980 0.25002 Eigenvalues --- 0.25192 0.25371 0.25654 0.25728 0.26281 Eigenvalues --- 0.26936 0.27300 0.28077 0.28539 0.30082 Eigenvalues --- 0.30797 0.32306 0.33310 0.33619 0.34425 Eigenvalues --- 0.34524 0.34616 0.34658 0.34854 0.35146 Eigenvalues --- 0.35284 0.35435 0.35443 0.35531 0.35608 Eigenvalues --- 0.35625 0.35661 0.35850 0.35966 0.36048 Eigenvalues --- 0.37028 0.40144 0.40886 0.41143 0.41854 Eigenvalues --- 0.42445 0.42994 0.43468 0.44974 0.45546 Eigenvalues --- 0.46129 0.46377 0.46905 0.46961 0.47053 Eigenvalues --- 0.47618 0.47787 0.48795 0.49351 0.51233 Eigenvalues --- 0.52297 0.53611 0.54629 0.58680 0.61443 Eigenvalues --- 0.63806 0.68361 1.29288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.16686500D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.75985 -0.43482 -0.96251 0.63748 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00157150 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33955 -0.00004 0.00008 -0.00008 0.00001 3.33956 R2 3.25851 0.00002 -0.00003 0.00003 -0.00001 3.25851 R3 2.57384 -0.00000 0.00001 -0.00001 0.00000 2.57384 R4 2.54874 0.00001 0.00002 0.00001 0.00003 2.54877 R5 2.67436 0.00003 -0.00002 0.00003 0.00001 2.67437 R6 1.84875 0.00001 -0.00000 -0.00000 -0.00000 1.84875 R7 2.57493 0.00005 -0.00001 0.00005 0.00004 2.57498 R8 2.75570 -0.00000 0.00001 -0.00003 -0.00002 2.75568 R9 2.54625 -0.00003 -0.00001 -0.00001 -0.00002 2.54623 R10 2.45577 -0.00001 -0.00004 0.00001 -0.00003 2.45574 R11 2.61723 -0.00003 0.00005 -0.00005 0.00001 2.61724 R12 2.50776 0.00000 -0.00002 0.00002 0.00000 2.50777 R13 2.50877 -0.00001 0.00001 -0.00000 0.00001 2.50877 R14 2.56811 -0.00003 0.00002 -0.00003 -0.00001 2.56810 R15 2.20034 -0.00004 -0.00000 -0.00001 -0.00001 2.20033 R16 2.97130 0.00001 -0.00002 0.00002 0.00001 2.97130 R17 2.93943 -0.00002 0.00003 -0.00005 -0.00002 2.93941 R18 2.91498 0.00000 -0.00002 -0.00001 -0.00003 2.91495 R19 2.90987 0.00002 -0.00000 0.00001 0.00001 2.90988 R20 2.85812 0.00002 -0.00001 0.00003 0.00001 2.85813 R21 2.06577 0.00001 0.00001 -0.00000 0.00001 2.06577 R22 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06325 R23 2.05809 0.00001 0.00001 0.00001 0.00001 2.05810 R24 2.64249 0.00004 -0.00005 0.00006 0.00001 2.64250 R25 2.64675 -0.00003 0.00003 -0.00004 -0.00001 2.64674 R26 2.06103 -0.00001 0.00001 -0.00001 -0.00000 2.06103 R27 2.06479 0.00000 0.00001 -0.00000 0.00001 2.06480 R28 2.06598 0.00000 0.00001 -0.00000 0.00000 2.06599 R29 2.62239 -0.00000 0.00004 -0.00002 0.00002 2.62241 R30 2.63587 0.00002 -0.00002 0.00002 -0.00000 2.63587 R31 2.04673 0.00000 -0.00000 0.00001 0.00001 2.04673 R32 2.59808 0.00000 -0.00001 0.00002 0.00000 2.59809 R33 2.78604 0.00001 -0.00002 0.00001 -0.00000 2.78604 R34 2.62605 -0.00000 -0.00004 0.00002 -0.00002 2.62602 R35 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R36 2.62434 -0.00002 0.00003 -0.00003 -0.00000 2.62433 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04228 0.00001 0.00000 0.00000 0.00001 2.04228 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.65907 -0.00001 0.00000 0.00000 0.00000 2.65907 R41 2.65801 0.00000 -0.00000 -0.00000 -0.00000 2.65801 R42 2.04307 0.00000 -0.00000 0.00001 0.00001 2.04307 R43 2.62226 -0.00002 -0.00000 -0.00001 -0.00002 2.62225 R44 2.04927 0.00002 0.00001 0.00000 0.00001 2.04928 R45 2.62416 -0.00000 0.00000 -0.00000 0.00000 2.62417 R46 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R47 2.65803 0.00000 -0.00001 0.00000 -0.00001 2.65802 R48 2.04918 0.00001 -0.00000 0.00001 0.00001 2.04919 R49 2.65570 -0.00001 -0.00000 -0.00001 -0.00001 2.65569 R50 2.04942 0.00001 -0.00000 0.00001 0.00001 2.04942 R51 2.70552 0.00002 0.00001 0.00000 0.00001 2.70553 A1 1.55738 0.00001 -0.00001 0.00000 -0.00001 1.55738 A2 1.87638 0.00001 0.00007 0.00001 0.00008 1.87646 A3 2.10101 -0.00000 -0.00006 -0.00001 -0.00007 2.10094 A4 1.90642 0.00000 0.00000 -0.00001 -0.00001 1.90641 A5 2.27560 0.00000 0.00005 0.00002 0.00007 2.27567 A6 1.96310 0.00002 0.00004 -0.00001 0.00002 1.96312 A7 1.79262 -0.00001 0.00001 0.00000 0.00001 1.79263 A8 1.79272 0.00004 -0.00000 0.00003 0.00003 1.79275 A9 1.87056 -0.00000 0.00001 0.00002 0.00003 1.87059 A10 1.90426 -0.00001 0.00007 -0.00012 -0.00005 1.90421 A11 1.93085 0.00001 0.00001 -0.00010 -0.00009 1.93076 A12 1.91928 0.00002 -0.00004 0.00012 0.00008 1.91936 A13 1.90968 0.00000 -0.00003 0.00008 0.00005 1.90974 A14 1.92837 -0.00001 -0.00001 -0.00001 -0.00002 1.92835 A15 1.94502 -0.00002 0.00000 -0.00004 -0.00004 1.94499 A16 1.97907 0.00001 0.00002 0.00005 0.00007 1.97914 A17 1.85183 0.00001 0.00000 0.00005 0.00005 1.85188 A18 1.91808 0.00000 0.00002 -0.00002 -0.00000 1.91808 A19 1.89591 0.00000 -0.00002 0.00000 -0.00002 1.89589 A20 1.86953 -0.00001 -0.00002 -0.00004 -0.00006 1.86947 A21 1.95462 -0.00001 0.00007 -0.00013 -0.00006 1.95456 A22 1.88957 -0.00000 -0.00003 -0.00004 -0.00007 1.88951 A23 1.87333 0.00000 -0.00002 0.00008 0.00006 1.87339 A24 1.89633 0.00000 0.00001 -0.00002 -0.00001 1.89632 A25 1.94210 -0.00000 -0.00002 0.00005 0.00004 1.94214 A26 1.90679 0.00000 -0.00002 0.00005 0.00004 1.90683 A27 2.14622 -0.00003 -0.00001 -0.00000 -0.00001 2.14621 A28 2.10945 0.00002 0.00001 -0.00002 -0.00001 2.10944 A29 2.02750 0.00001 -0.00001 0.00003 0.00002 2.02752 A30 1.92763 -0.00002 0.00002 -0.00004 -0.00002 1.92761 A31 1.93235 0.00000 0.00002 -0.00001 0.00000 1.93235 A32 1.91813 0.00001 0.00002 0.00001 0.00003 1.91815 A33 1.89932 0.00000 -0.00003 0.00002 -0.00001 1.89931 A34 1.89580 0.00000 -0.00003 0.00003 -0.00000 1.89580 A35 1.88976 -0.00000 -0.00001 0.00001 -0.00000 1.88976 A36 1.97862 -0.00001 -0.00003 0.00002 -0.00001 1.97861 A37 2.10656 0.00002 -0.00007 0.00003 -0.00005 2.10651 A38 2.19741 -0.00001 0.00010 -0.00005 0.00005 2.19746 A39 2.08118 0.00001 -0.00002 0.00004 0.00002 2.08120 A40 2.04042 0.00001 -0.00000 -0.00000 -0.00001 2.04041 A41 2.16159 -0.00001 0.00002 -0.00003 -0.00001 2.16157 A42 2.13335 -0.00001 -0.00001 -0.00001 -0.00002 2.13334 A43 2.05879 -0.00001 0.00002 -0.00004 -0.00002 2.05877 A44 2.09102 0.00002 -0.00001 0.00005 0.00004 2.09106 A45 1.99840 -0.00000 -0.00004 0.00002 -0.00003 1.99837 A46 2.07667 -0.00000 -0.00000 -0.00002 -0.00002 2.07665 A47 2.20811 0.00000 0.00005 0.00000 0.00005 2.20816 A48 2.04652 -0.00000 -0.00001 -0.00000 -0.00001 2.04651 A49 2.11173 0.00000 -0.00004 0.00001 -0.00003 2.11170 A50 2.12493 0.00000 0.00005 -0.00001 0.00004 2.12497 A51 2.06763 0.00000 0.00001 -0.00001 -0.00000 2.06763 A52 2.12093 0.00000 -0.00001 0.00001 -0.00000 2.12093 A53 2.09462 -0.00000 0.00001 -0.00000 0.00000 2.09463 A54 1.92956 -0.00002 -0.00000 -0.00000 -0.00001 1.92956 A55 2.14357 0.00002 0.00000 0.00003 0.00003 2.14360 A56 2.21004 -0.00000 0.00000 -0.00002 -0.00002 2.21001 A57 1.92725 -0.00002 0.00004 -0.00003 0.00001 1.92726 A58 2.10430 0.00002 -0.00006 0.00004 -0.00002 2.10428 A59 2.25163 -0.00000 0.00002 -0.00001 0.00001 2.25164 A60 2.06888 -0.00001 0.00002 -0.00002 -0.00000 2.06887 A61 2.08454 -0.00000 -0.00002 -0.00000 -0.00002 2.08452 A62 2.12977 0.00001 0.00000 0.00002 0.00002 2.12979 A63 2.12516 -0.00001 0.00002 -0.00000 0.00002 2.12517 A64 2.08847 0.00001 0.00001 -0.00001 0.00000 2.08848 A65 2.06956 0.00000 -0.00004 0.00001 -0.00002 2.06953 A66 2.00342 -0.00002 -0.00001 -0.00002 -0.00003 2.00340 A67 2.12309 0.00001 0.00003 0.00001 0.00004 2.12312 A68 2.15667 0.00001 -0.00002 0.00001 -0.00001 2.15666 A69 2.11122 0.00000 0.00001 0.00000 0.00001 2.11123 A70 2.10061 -0.00000 0.00005 -0.00001 0.00003 2.10064 A71 2.07134 0.00000 -0.00006 0.00001 -0.00004 2.07130 A72 2.11118 -0.00001 0.00003 -0.00003 0.00001 2.11119 A73 2.07465 0.00000 0.00000 -0.00000 0.00000 2.07465 A74 2.09735 0.00001 -0.00004 0.00003 -0.00001 2.09734 A75 2.09282 0.00001 0.00002 0.00000 0.00002 2.09284 A76 2.09825 -0.00000 -0.00003 0.00001 -0.00002 2.09824 A77 2.09211 -0.00001 0.00001 -0.00001 -0.00001 2.09210 A78 2.09278 0.00001 -0.00001 0.00003 0.00002 2.09280 A79 2.09878 -0.00001 -0.00000 -0.00002 -0.00002 2.09876 A80 2.09163 -0.00000 0.00001 -0.00001 0.00000 2.09163 A81 2.08881 -0.00001 -0.00002 -0.00001 -0.00003 2.08878 A82 2.09628 0.00001 0.00001 0.00001 0.00002 2.09630 A83 2.09810 0.00000 0.00000 0.00001 0.00001 2.09811 A84 3.14117 -0.00000 -0.00008 0.00009 0.00002 3.14118 A85 3.14138 -0.00001 -0.00029 0.00022 -0.00007 3.14131 D1 0.00651 0.00000 -0.00005 0.00017 0.00012 0.00663 D2 3.11296 0.00000 -0.00003 0.00003 0.00000 3.11296 D3 -0.00350 -0.00000 0.00009 -0.00012 -0.00003 -0.00352 D4 3.13499 -0.00000 0.00034 -0.00007 0.00027 3.13526 D5 -2.79648 0.00000 0.00038 0.00025 0.00063 -2.79585 D6 -0.71897 0.00001 0.00037 0.00034 0.00071 -0.71826 D7 1.40594 -0.00000 0.00041 0.00019 0.00060 1.40654 D8 3.12303 -0.00001 -0.00017 -0.00037 -0.00054 3.12250 D9 -0.00202 0.00000 0.00009 0.00001 0.00010 -0.00193 D10 -0.98910 0.00000 -0.00054 0.00021 -0.00033 -0.98943 D11 1.10125 0.00000 -0.00051 0.00008 -0.00043 1.10082 D12 -3.12555 0.00001 -0.00056 0.00017 -0.00039 -3.12594 D13 2.13199 -0.00001 -0.00086 -0.00027 -0.00112 2.13087 D14 -2.06084 -0.00001 -0.00082 -0.00039 -0.00122 -2.06206 D15 -0.00445 -0.00001 -0.00087 -0.00031 -0.00118 -0.00563 D16 -0.00283 0.00000 -0.00017 0.00018 0.00001 -0.00282 D17 -3.13863 0.00000 0.00001 0.00000 0.00001 -3.13861 D18 -3.12569 0.00002 0.00012 0.00061 0.00073 -3.12496 D19 0.02169 0.00001 0.00030 0.00043 0.00073 0.02243 D20 -0.00760 -0.00000 -0.00001 -0.00018 -0.00018 -0.00778 D21 -3.11189 -0.00000 -0.00002 -0.00003 -0.00005 -3.11194 D22 0.00491 -0.00000 0.00008 0.00008 0.00016 0.00507 D23 -3.13415 -0.00000 -0.00011 0.00007 -0.00005 -3.13419 D24 0.00633 -0.00001 0.00002 -0.00020 -0.00018 0.00615 D25 -3.13984 0.00000 -0.00007 0.00004 -0.00003 -3.13987 D26 0.00622 -0.00001 0.00017 -0.00028 -0.00011 0.00611 D27 -3.14144 -0.00001 -0.00002 -0.00009 -0.00011 -3.14155 D28 -0.00800 0.00001 -0.00012 0.00031 0.00018 -0.00781 D29 3.13827 0.00000 -0.00002 0.00006 0.00004 3.13831 D30 -0.92269 -0.00001 0.00004 0.00004 0.00008 -0.92261 D31 1.25253 -0.00000 0.00008 0.00001 0.00009 1.25262 D32 -2.98340 -0.00001 0.00006 0.00002 0.00009 -2.98332 D33 -2.99049 0.00000 -0.00002 0.00010 0.00008 -2.99042 D34 -0.81528 0.00001 0.00002 0.00008 0.00009 -0.81518 D35 1.23198 0.00000 0.00000 0.00008 0.00009 1.23207 D36 1.17164 0.00000 0.00004 -0.00002 0.00002 1.17166 D37 -2.93633 0.00000 0.00008 -0.00004 0.00004 -2.93629 D38 -0.88907 0.00000 0.00006 -0.00003 0.00003 -0.88904 D39 1.14996 -0.00000 -0.00023 0.00005 -0.00019 1.14977 D40 -0.93643 0.00000 -0.00024 0.00018 -0.00006 -0.93649 D41 -3.03645 -0.00001 -0.00021 0.00010 -0.00012 -3.03657 D42 -3.08630 -0.00000 -0.00021 0.00008 -0.00013 -3.08644 D43 1.11049 0.00000 -0.00022 0.00021 -0.00001 1.11049 D44 -0.98953 -0.00001 -0.00019 0.00012 -0.00007 -0.98960 D45 -0.97645 0.00000 -0.00028 0.00025 -0.00003 -0.97648 D46 -3.06284 0.00001 -0.00029 0.00039 0.00010 -3.06274 D47 1.12032 0.00000 -0.00026 0.00030 0.00004 1.12036 D48 -3.10006 0.00001 -0.00025 0.00018 -0.00008 -3.10014 D49 0.04674 0.00001 -0.00029 0.00015 -0.00014 0.04660 D50 1.12615 0.00001 -0.00025 0.00016 -0.00009 1.12606 D51 -2.01023 0.00000 -0.00029 0.00013 -0.00016 -2.01039 D52 -0.98940 -0.00001 -0.00017 -0.00004 -0.00021 -0.98961 D53 2.15740 -0.00001 -0.00021 -0.00007 -0.00028 2.15712 D54 1.12763 0.00000 -0.00003 0.00014 0.00011 1.12773 D55 -0.97733 0.00000 -0.00003 0.00016 0.00013 -0.97720 D56 -3.06418 0.00000 -0.00005 0.00015 0.00011 -3.06407 D57 -1.08140 -0.00001 -0.00007 0.00012 0.00005 -1.08135 D58 3.09682 -0.00000 -0.00007 0.00014 0.00007 3.09689 D59 1.00997 -0.00001 -0.00008 0.00013 0.00005 1.01002 D60 -3.12155 0.00000 -0.00005 0.00018 0.00013 -3.12141 D61 1.05668 0.00001 -0.00004 0.00020 0.00016 1.05684 D62 -1.03017 0.00000 -0.00006 0.00019 0.00014 -1.03004 D63 1.96321 0.00001 0.00031 0.00009 0.00039 1.96360 D64 -1.21821 0.00001 0.00033 -0.00007 0.00025 -1.21795 D65 -2.13027 -0.00000 0.00034 0.00006 0.00039 -2.12987 D66 0.97150 -0.00000 0.00036 -0.00010 0.00025 0.97176 D67 -0.07369 -0.00000 0.00031 0.00002 0.00034 -0.07335 D68 3.02808 -0.00000 0.00033 -0.00014 0.00020 3.02828 D69 -0.00085 0.00000 0.00002 -0.00003 -0.00001 -0.00086 D70 -3.14146 -0.00000 -0.00001 -0.00000 -0.00002 -3.14148 D71 3.13576 0.00000 0.00006 -0.00000 0.00005 3.13581 D72 -0.00485 0.00000 0.00002 0.00002 0.00005 -0.00481 D73 3.14110 0.00000 0.00001 0.00002 0.00003 3.14113 D74 0.00706 0.00000 -0.00002 0.00005 0.00004 0.00709 D75 0.00438 -0.00000 -0.00003 -0.00001 -0.00003 0.00434 D76 -3.12966 -0.00000 -0.00005 0.00003 -0.00003 -3.12969 D77 -3.13873 -0.00000 -0.00004 0.00000 -0.00003 -3.13876 D78 0.00303 -0.00000 -0.00002 -0.00001 -0.00002 0.00300 D79 0.00190 -0.00000 -0.00001 -0.00002 -0.00003 0.00188 D80 -3.13952 -0.00000 0.00001 -0.00003 -0.00002 -3.13955 D81 -0.00108 0.00000 0.00001 -0.00001 0.00000 -0.00107 D82 -3.14141 0.00000 0.00001 -0.00000 0.00001 -3.14140 D83 3.13283 -0.00000 0.00004 -0.00004 -0.00000 3.13282 D84 -0.00751 -0.00000 0.00004 -0.00004 -0.00000 -0.00751 D85 0.00013 0.00000 -0.00012 0.00005 -0.00006 0.00006 D86 -3.13802 0.00000 -0.00039 -0.00000 -0.00040 -3.13842 D87 3.13896 0.00000 0.00009 0.00007 0.00016 3.13912 D88 0.00081 -0.00000 -0.00018 0.00001 -0.00017 0.00064 D89 -3.07186 -0.00000 -0.00287 -0.00002 -0.00289 -3.07475 D90 0.07034 -0.00000 -0.00286 -0.00004 -0.00290 0.06744 D91 0.07260 -0.00000 -0.00309 -0.00003 -0.00312 0.06948 D92 -3.06838 -0.00000 -0.00308 -0.00005 -0.00313 -3.07151 D93 -3.14141 0.00000 -0.00000 0.00000 0.00000 -3.14140 D94 0.00177 -0.00000 -0.00001 0.00001 -0.00001 0.00176 D95 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 D96 -3.13999 -0.00000 -0.00003 0.00002 -0.00001 -3.14000 D97 3.14103 -0.00000 0.00000 0.00001 0.00001 3.14104 D98 -0.00216 0.00000 0.00001 0.00001 0.00002 -0.00214 D99 -0.00180 -0.00000 0.00000 0.00000 0.00001 -0.00180 D100 3.13820 0.00000 0.00001 0.00000 0.00001 3.13821 D101 -3.13799 0.00000 -0.00017 -0.00001 -0.00018 -3.13817 D102 0.00881 -0.00000 -0.00038 -0.00001 -0.00039 0.00842 D103 0.00300 -0.00000 -0.00018 0.00001 -0.00017 0.00283 D104 -3.13339 -0.00000 -0.00039 0.00001 -0.00038 -3.13377 D105 3.13869 -0.00000 0.00013 0.00001 0.00014 3.13883 D106 -0.00100 -0.00000 0.00011 0.00001 0.00012 -0.00089 D107 -0.00231 0.00000 0.00014 -0.00001 0.00013 -0.00218 D108 3.14118 0.00000 0.00012 -0.00001 0.00011 3.14129 D109 -0.00169 0.00000 0.00009 0.00000 0.00009 -0.00160 D110 -3.14072 -0.00000 -0.00001 -0.00001 -0.00002 -3.14074 D111 3.13478 0.00000 0.00030 0.00000 0.00030 3.13508 D112 -0.00425 0.00000 0.00020 -0.00001 0.00019 -0.00406 D113 0.00033 -0.00000 -0.00002 0.00000 -0.00002 0.00031 D114 -3.14029 -0.00000 -0.00005 0.00000 -0.00005 -3.14034 D115 3.14000 0.00000 0.00000 0.00000 0.00001 3.14000 D116 -0.00062 0.00000 -0.00003 0.00000 -0.00003 -0.00065 D117 -0.00035 0.00000 0.00004 -0.00001 0.00002 -0.00032 D118 -3.14115 0.00000 -0.00001 -0.00001 -0.00003 -3.14117 D119 3.13869 0.00000 0.00014 -0.00000 0.00014 3.13883 D120 -0.00211 0.00000 0.00009 -0.00000 0.00009 -0.00202 D121 0.00102 -0.00000 -0.00007 0.00001 -0.00006 0.00096 D122 -3.14136 -0.00000 -0.00002 0.00001 -0.00001 -3.14137 D123 -3.14154 -0.00000 -0.00004 0.00001 -0.00003 -3.14157 D124 -0.00074 -0.00000 0.00001 0.00001 0.00002 -0.00072 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.009979 0.000006 NO RMS Displacement 0.001572 0.000004 NO Predicted change in Energy=-5.492336D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761422 -1.784770 2.573503 2 9 0 -3.576453 -1.125693 1.748597 3 9 0 -7.051099 -1.125796 -1.411946 4 8 0 -0.882148 0.266170 -1.285151 5 7 0 -2.115849 2.064214 0.705053 6 7 0 1.549837 -1.023378 0.242807 7 7 0 -1.794592 2.768017 -0.416638 8 7 0 -3.441312 3.818308 0.725824 9 7 0 8.661088 1.011777 -1.652332 10 6 0 -1.571961 -0.220276 -0.149211 11 6 0 -0.894060 -1.578943 0.259132 12 6 0 -1.436685 0.809923 1.008317 13 6 0 -3.057971 -0.467809 -0.480691 14 6 0 -0.817322 -2.550357 -0.933169 15 6 0 0.478234 -1.405417 0.870871 16 6 0 -3.987051 -0.904012 0.469003 17 6 0 -3.547956 -0.267101 -1.777341 18 6 0 2.663859 -0.994954 1.065194 19 6 0 -5.327307 -1.132510 0.191024 20 6 0 -4.885593 -0.482637 -2.108787 21 6 0 -3.098159 2.707182 1.366234 22 6 0 2.423609 -1.376695 2.363949 23 6 0 -5.753365 -0.911927 -1.113159 24 6 0 3.958243 -0.571863 0.500259 25 6 0 -2.620533 3.805012 -0.357216 26 6 0 5.141962 -0.596814 1.260638 27 6 0 4.024300 -0.128759 -0.833047 28 6 0 6.350788 -0.190975 0.713318 29 6 0 5.228525 0.279010 -1.391542 30 6 0 6.403326 0.251498 -0.620802 31 6 0 7.648363 0.670701 -1.189951 32 1 0 -1.535370 -2.018983 1.027303 33 1 0 -0.377270 1.023399 1.163727 34 1 0 -1.864683 0.424324 1.932584 35 1 0 -0.166524 -2.148527 -1.710670 36 1 0 -1.809734 -2.720731 -1.357393 37 1 0 -0.415346 -3.512347 -0.604175 38 1 0 -1.067009 1.224404 -1.353847 39 1 0 -2.850558 0.059971 -2.538743 40 1 0 -6.007641 -1.468705 0.963674 41 1 0 -5.252411 -0.323830 -3.116203 42 1 0 -3.519154 2.340080 2.291423 43 1 0 3.112803 -1.437804 3.193009 44 1 0 -2.623019 4.572571 -1.118616 45 1 0 5.125529 -0.940013 2.289199 46 1 0 3.115985 -0.107884 -1.422813 47 1 0 7.255870 -0.215903 1.310055 48 1 0 5.265993 0.619666 -2.420478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464528 0.000000 3 F 8.795086 4.697042 0.000000 4 O 4.668714 4.289545 6.325315 0.000000 5 N 5.156013 3.660308 6.246163 2.952269 0.000000 6 N 2.575551 5.343849 8.759270 3.148355 4.814992 7 N 6.016811 4.798358 6.616893 2.801090 1.362620 8 N 7.243713 5.050492 6.484195 4.817782 2.198665 9 N 9.385258 12.879926 15.858746 9.579357 11.081843 10 C 3.912223 2.905072 5.695211 1.415215 2.498895 11 C 2.852945 3.101480 6.395856 2.406117 3.868360 12 C 3.743516 2.978796 6.412981 2.421400 1.458245 13 C 5.064607 2.381461 4.152740 2.433124 2.950377 14 C 3.921135 4.102967 6.412377 2.839176 5.065985 15 C 1.767218 4.158020 7.872756 3.048487 4.335332 16 C 5.268079 1.362019 3.602158 3.753240 3.516744 17 C 6.309033 3.629082 3.625311 2.762819 3.694353 18 C 2.553051 6.278983 10.026653 4.437198 5.686284 19 C 6.570713 2.343411 2.353936 4.888236 4.560344 20 C 7.450380 4.123928 2.364034 4.155318 4.698471 21 C 6.044128 3.881481 6.167312 4.230731 1.347406 22 C 1.724327 6.036754 10.202472 5.190662 5.932830 23 C 7.536297 3.601984 1.348751 5.014604 5.039329 24 C 3.998643 7.657462 11.187895 5.226793 6.624608 25 C 7.160474 5.446107 6.712320 4.050487 2.100833 26 C 4.724826 8.748061 12.493729 6.596642 7.750197 27 C 4.999333 8.088894 11.135245 4.943035 6.698978 28 C 6.102580 10.024750 13.601516 7.517860 8.761843 29 C 6.319476 9.453110 12.359735 6.111612 7.843627 30 C 6.795664 10.349236 13.547856 7.315716 8.810231 31 C 8.223313 11.741319 14.810499 8.540627 10.043542 32 H 2.778640 2.341848 6.096802 3.316033 4.136823 33 H 3.342140 3.898132 7.469479 2.612528 2.077579 34 H 3.491031 2.316583 6.362992 3.368117 2.063773 35 H 4.398583 4.963903 6.966534 2.554202 5.232855 36 H 4.789448 3.913134 5.478933 3.128453 5.219491 37 H 3.803543 4.606978 7.097981 3.867664 5.975267 38 H 5.274691 4.630920 6.429319 0.978317 2.458539 39 H 6.525682 4.507107 4.507800 2.342787 3.883169 40 H 6.965031 2.577680 2.617244 5.859837 5.262552 41 H 8.406740 5.207504 2.604405 4.774940 5.490243 42 H 5.951242 3.508493 6.180767 4.903753 2.135870 43 H 2.456250 6.850538 11.162789 6.238355 6.767042 44 H 8.093328 6.449818 7.222556 4.647951 3.142426 45 H 4.454197 8.720735 12.728050 7.093873 7.998278 46 H 4.932186 7.475460 10.217919 4.017951 6.051273 47 H 6.799669 10.879304 14.592004 8.555397 9.664061 48 H 7.142290 9.930574 12.480967 6.262073 8.145382 6 7 8 9 10 6 N 0.000000 7 N 5.098505 0.000000 8 N 6.970423 2.262745 0.000000 9 N 7.635659 10.673920 12.649123 0.000000 10 C 3.247195 3.008484 4.535451 10.415979 0.000000 11 C 2.506303 4.490399 5.986369 10.082974 1.572346 12 C 3.586965 2.448004 3.626115 10.444368 1.555467 13 C 4.697234 3.474305 4.469164 11.870058 1.542524 14 C 3.052544 5.432031 7.085017 10.151170 2.571643 15 C 1.299520 4.923512 6.532318 8.897667 2.578454 16 C 5.542793 4.367497 4.760682 12.967102 2.585023 17 C 5.535382 3.760018 4.792470 12.276478 2.560773 18 C 1.384982 6.019433 7.781760 6.883216 4.474045 19 C 6.878205 5.297493 5.324809 14.271339 3.879505 20 C 6.872930 4.794205 5.349681 13.636502 3.858618 21 C 6.064902 2.209439 1.327585 12.258304 3.632611 22 C 2.321111 6.534793 8.004300 7.793681 4.859821 23 C 7.428851 5.449679 5.576967 14.552244 4.346460 24 C 2.463852 6.714954 8.606852 5.409095 5.579299 25 C 6.408227 1.327053 1.358981 11.694206 4.164818 26 C 3.757831 7.889938 9.667053 4.843264 6.870678 27 C 2.842670 6.513388 8.587478 4.844775 5.638630 28 C 4.895243 8.739546 10.581103 3.518578 7.969615 29 C 4.230845 7.514637 9.600830 3.519581 6.931037 30 C 5.091904 8.577903 10.557103 2.596067 8.003135 31 C 6.489585 9.703924 11.685825 1.164363 9.321553 32 H 3.335441 5.006748 6.147965 10.969672 2.149621 33 H 2.958231 2.747735 4.170328 9.466902 2.167445 34 H 4.075553 3.319135 3.932068 11.135015 2.198878 35 H 2.833359 5.338307 7.229374 9.376441 2.851589 36 H 4.090032 5.568806 7.054138 11.120104 2.787206 37 H 3.282421 6.432764 8.041384 10.195488 3.518875 38 H 3.801278 1.946915 4.085423 9.734998 1.947620 39 H 5.317344 3.598876 5.013131 11.584889 2.724558 40 H 7.604830 6.132279 5.881762 15.105227 4.740501 41 H 7.618588 5.366905 5.932837 14.053903 4.728581 42 H 6.419062 3.238956 2.154604 12.871514 4.037781 43 H 3.364269 7.402770 8.756148 7.762812 5.882161 44 H 7.112021 2.106058 2.154176 11.844626 5.001584 45 H 4.120709 8.304163 9.923534 5.643166 7.163814 46 H 2.462770 5.779011 7.939129 5.661668 4.859170 47 H 5.860874 9.684839 11.447528 3.501081 8.947629 48 H 4.858239 7.647395 9.795289 3.502923 7.254086 11 12 13 14 15 11 C 0.000000 12 C 2.561719 0.000000 13 C 2.542532 2.545253 0.000000 14 C 1.539842 3.929944 3.092289 0.000000 15 C 1.512457 2.931474 3.900073 2.498782 0.000000 16 C 3.172724 3.119743 1.398349 3.837150 4.511283 17 C 3.593232 3.657504 1.400597 3.658176 4.951666 18 C 3.694532 4.480545 5.950377 4.304806 2.232308 19 C 4.456190 4.424698 2.458234 4.859431 5.851579 20 C 4.768781 4.825144 2.447676 4.712576 6.204879 21 C 4.945159 2.547192 3.673325 6.175045 5.472608 22 C 3.934220 4.639063 6.242257 4.769917 2.452467 23 C 5.093225 5.108733 2.803998 5.203976 6.558409 24 C 4.961572 5.592201 7.085221 5.364250 3.597587 25 C 5.687493 3.498105 4.296929 6.631290 6.185396 26 C 6.196866 6.732100 8.383780 6.643959 4.749328 27 C 5.242724 5.839016 7.099133 5.414376 4.136155 28 C 7.390573 7.857071 9.488259 7.723950 5.998882 29 C 6.607780 7.103958 8.369791 6.690866 5.524588 30 C 7.574737 8.026932 9.489636 7.751498 6.330654 31 C 8.951744 9.348254 10.790035 9.061400 7.743901 32 H 1.093161 2.830690 2.645468 2.154391 2.110814 33 H 2.803132 1.091826 3.480513 4.166815 2.591678 34 H 2.784893 1.089100 2.836148 4.261247 3.156651 35 H 2.175742 4.214098 3.563443 1.090648 2.762657 36 H 2.180663 4.266294 2.720728 1.092646 3.453984 37 H 2.170832 4.724963 4.033351 1.093273 2.722755 38 H 3.238884 2.426576 2.754980 3.806328 3.775328 39 H 3.787088 3.891414 2.134749 3.677735 4.985347 40 H 5.163065 5.107619 3.433443 5.630932 6.486847 41 H 5.653620 5.732087 3.432524 5.421538 7.064479 42 H 5.136153 2.885207 3.972599 6.450912 5.659136 43 H 4.968149 5.524762 7.246752 5.805945 3.512027 44 H 6.536713 4.482048 5.099173 7.350580 7.022262 45 H 6.384736 6.911265 8.652453 6.949413 4.881148 46 H 4.590579 5.242096 6.255788 4.655785 3.728580 47 H 8.329686 8.758075 10.471177 8.698170 6.895229 48 H 7.068270 7.531183 8.615901 7.019106 6.152769 16 17 18 19 20 16 C 0.000000 17 C 2.375820 0.000000 18 C 6.678198 6.869966 0.000000 19 C 1.387721 2.790965 8.040015 0.000000 20 C 2.762234 1.394842 8.205539 2.430345 0.000000 21 C 3.825686 4.350947 6.855457 4.592761 5.044367 22 C 6.701553 7.351264 1.374850 8.053442 8.615634 23 C 2.371321 2.391812 8.694928 1.389631 1.388738 24 C 7.952295 7.850055 1.474309 9.307599 9.221091 25 C 4.972416 4.411233 7.279267 5.657413 5.155815 26 C 9.168421 9.211553 2.517480 10.537393 10.579127 27 C 8.153411 7.632163 2.490866 9.460909 9.007716 28 C 10.365281 10.207562 3.789940 11.727625 11.589030 29 C 9.475653 8.801914 3.773068 10.766731 10.168084 30 C 10.511081 10.031677 4.287171 11.839861 11.410204 31 C 11.858107 11.250869 5.718860 13.172952 12.620400 32 H 2.750564 3.871127 4.322453 3.982962 4.839361 33 H 4.150671 4.513150 3.651291 5.486070 5.770829 34 H 2.900172 4.132194 4.824356 4.176905 5.126515 35 H 4.571238 3.870180 4.128828 5.593069 5.020289 36 H 3.372966 3.036128 5.372176 4.158529 3.877444 37 H 4.551065 4.660599 4.313417 5.515734 5.605899 38 H 4.047169 2.925582 4.969577 5.108014 4.250354 39 H 3.356697 1.083085 6.671584 3.874006 2.149570 40 H 2.155542 3.873896 8.685025 1.082991 3.416334 41 H 3.845965 2.168164 8.977852 3.405484 1.083818 42 H 3.750237 4.832501 7.131321 4.442970 5.403400 43 H 7.623193 8.392892 2.219293 8.963291 9.643429 44 H 5.862941 4.971102 7.982321 6.447967 5.626260 45 H 9.292660 9.603067 2.749731 10.663076 10.944133 46 H 7.393640 6.675265 2.679830 8.656993 8.039668 47 H 11.295315 11.236427 4.664058 12.666047 12.616448 48 H 9.812722 8.881761 4.639828 11.050252 10.216013 21 22 23 24 25 21 C 0.000000 22 C 6.939986 0.000000 23 C 5.127909 8.897707 0.000000 24 C 7.829103 2.544838 9.850588 0.000000 25 C 2.098485 7.726461 5.712757 7.948119 0.000000 26 C 8.878464 3.035614 11.155373 1.407121 9.069170 27 C 7.975514 3.786865 9.812979 1.406559 7.736587 28 C 9.904959 4.421906 12.262394 2.432024 9.879199 29 C 9.101374 4.971179 11.049784 2.432387 8.666616 30 C 10.012837 5.234301 12.222157 2.813029 9.701905 31 C 11.232500 6.642296 13.495070 4.244733 10.768824 32 H 4.989370 4.227608 4.857842 5.705411 6.083863 33 H 3.206145 3.878905 6.150780 4.667090 3.883667 34 H 2.655872 4.671101 5.117027 6.078685 4.152535 35 H 6.452885 4.889482 5.753173 4.938398 6.580169 36 H 6.208093 5.794482 4.345532 6.429468 6.651547 37 H 7.054256 4.629302 5.959504 5.384654 7.646409 38 H 3.704462 5.724696 5.155945 5.649553 3.172735 39 H 4.724181 7.342836 3.376857 7.482949 4.340197 40 H 5.105406 8.547234 2.165155 10.016882 6.405415 41 H 5.824094 9.490093 2.146858 9.898306 5.620153 42 H 1.080729 7.009715 5.211375 8.221870 3.157346 43 H 7.687265 1.079844 9.870591 2.952207 8.541800 44 H 3.143233 8.543446 6.314967 8.508758 1.081149 45 H 9.043391 2.738001 11.398560 2.167579 9.461514 46 H 7.370140 4.053250 8.911102 2.150088 7.025233 47 H 10.758880 5.080244 13.251287 3.414209 10.793094 48 H 9.415728 5.912305 11.201835 3.414770 8.752186 26 27 28 29 30 26 C 0.000000 27 C 2.419041 0.000000 28 C 1.387633 2.794219 0.000000 29 C 2.794390 1.388649 2.431213 0.000000 30 C 2.418778 2.418554 1.406563 1.405331 0.000000 31 C 3.727469 3.728316 2.459394 2.459609 1.431704 32 H 6.831089 6.159853 8.101339 7.542006 8.419871 33 H 5.752947 4.968742 6.851594 6.205518 7.053854 34 H 7.112475 6.529528 8.328215 7.834827 8.655034 35 H 6.278257 4.734205 7.223786 5.924637 7.078902 36 H 7.726007 6.405405 8.790997 7.650928 8.765333 37 H 6.546872 5.586727 7.651658 6.844531 7.788524 38 H 6.978803 5.293743 7.829444 6.366234 7.569003 39 H 8.873953 7.085810 9.762359 8.163065 9.452490 40 H 11.187583 10.279276 12.426828 11.612621 12.629401 41 H 11.281588 9.555534 12.219538 10.638979 11.933743 42 H 9.203412 8.530016 10.310791 9.712575 10.549826 43 H 2.925544 4.330537 4.264739 5.333089 5.312856 44 H 9.626957 8.146834 10.323593 8.952982 10.019700 45 H 1.084432 3.408703 2.132069 3.878721 3.394196 46 H 3.397726 1.083188 3.877359 2.147903 3.402791 47 H 2.148521 3.878598 1.084384 3.413751 2.161829 48 H 3.878894 2.149855 3.413883 1.084509 2.160534 31 32 33 34 35 31 C 0.000000 32 H 9.823012 0.000000 33 H 8.371080 3.258204 0.000000 34 H 10.015436 2.626353 1.778322 0.000000 35 H 8.324160 3.063824 4.285753 4.772484 0.000000 36 H 10.049151 2.500900 4.735663 4.551740 1.775489 37 H 9.102990 2.479175 4.868255 4.902356 1.773767 38 H 8.734481 4.050777 2.618076 3.475204 3.509253 39 H 10.602810 4.332258 4.555616 4.593199 3.573123 40 H 13.989338 4.506447 6.160493 4.656871 6.460102 41 H 13.081647 5.818812 6.625694 6.125903 5.583125 42 H 11.816100 4.953265 3.588423 2.556592 6.885090 43 H 6.650371 5.160771 4.728225 5.461826 5.941816 44 H 10.987764 7.016875 4.780073 5.205079 7.180393 45 H 4.589507 6.864702 5.949997 7.131034 6.742795 46 H 4.604657 5.593789 4.491417 6.029012 3.875816 47 H 2.681445 8.978694 7.734475 9.164165 8.243285 48 H 2.681881 8.068965 6.697458 8.356664 6.138318 36 37 38 39 40 36 H 0.000000 37 H 1.771528 0.000000 38 H 4.014441 4.839781 0.000000 39 H 3.195498 4.736482 2.437402 0.000000 40 H 4.957554 6.156978 6.085522 4.956909 0.000000 41 H 4.548689 6.314596 4.797969 2.499931 4.304244 42 H 6.468986 7.229731 4.532741 5.382975 4.739444 43 H 6.825206 5.583025 6.725480 8.405831 9.389003 44 H 7.342390 8.396687 3.699557 4.736253 7.231087 45 H 8.035326 6.759424 7.503600 9.376938 11.224259 46 H 5.576196 4.973011 4.390580 6.072324 9.528258 47 H 9.776227 8.566118 8.856702 10.818006 13.327048 48 H 7.896474 7.256039 6.450607 8.136685 11.954438 41 42 43 44 45 41 H 0.000000 42 H 6.272401 0.000000 43 H 10.536787 7.685578 0.000000 44 H 5.905827 4.173181 9.360254 0.000000 45 H 11.717495 9.246056 2.261799 10.101573 0.000000 46 H 8.540741 7.988313 4.803593 7.411839 4.302294 47 H 13.268779 11.117431 4.712066 11.243681 2.453856 48 H 10.583526 10.116355 6.354577 8.919462 4.963203 46 47 48 46 H 0.000000 47 H 4.961742 0.000000 48 H 2.479354 4.309833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690779 0.0621650 0.0589692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8095958811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000026 -0.000136 0.000016 Rot= 1.000000 -0.000056 -0.000007 0.000005 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3558. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2351 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3164 597. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -1795.44131813 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019294 0.000012488 -0.000054079 2 9 0.000002650 0.000004002 -0.000006931 3 9 -0.000007339 -0.000000657 0.000002264 4 8 0.000028262 -0.000008492 -0.000012100 5 7 -0.000003880 0.000023283 0.000053187 6 7 0.000019923 0.000014698 0.000018011 7 7 0.000013039 0.000018004 -0.000029025 8 7 0.000035320 -0.000026472 -0.000012668 9 7 -0.000026725 -0.000003240 0.000014743 10 6 -0.000019845 -0.000028172 0.000035893 11 6 -0.000004154 0.000025664 -0.000025096 12 6 0.000002711 -0.000006491 -0.000021186 13 6 -0.000003043 0.000011497 -0.000069103 14 6 0.000003512 -0.000011820 -0.000023446 15 6 -0.000001414 -0.000029475 0.000065437 16 6 -0.000017508 -0.000018004 0.000042993 17 6 0.000010447 0.000005684 0.000015907 18 6 -0.000029255 -0.000009581 -0.000019636 19 6 0.000005608 0.000001423 0.000005563 20 6 -0.000031906 -0.000009907 0.000014278 21 6 -0.000011142 -0.000021922 -0.000008611 22 6 0.000021102 -0.000003018 0.000016931 23 6 0.000025814 0.000010910 -0.000024605 24 6 0.000021743 -0.000002048 -0.000000492 25 6 -0.000028565 0.000009886 0.000023876 26 6 0.000012567 0.000009723 -0.000016616 27 6 -0.000006308 0.000007262 -0.000019830 28 6 -0.000034690 -0.000008922 0.000005291 29 6 0.000006238 -0.000005811 0.000028783 30 6 -0.000000754 0.000007131 -0.000010879 31 6 0.000033047 0.000008913 -0.000021847 32 1 0.000006005 -0.000006022 0.000007350 33 1 0.000003543 -0.000000128 -0.000000231 34 1 -0.000010458 -0.000002351 0.000002152 35 1 -0.000003765 0.000005756 0.000008040 36 1 -0.000000583 0.000000701 -0.000003479 37 1 -0.000002269 -0.000000306 -0.000003799 38 1 -0.000002149 0.000016647 -0.000000262 39 1 0.000006831 0.000001246 0.000008379 40 1 -0.000001397 -0.000003222 -0.000001847 41 1 -0.000002110 0.000002748 0.000001348 42 1 -0.000002254 0.000005166 0.000012691 43 1 0.000008766 0.000000114 -0.000005357 44 1 0.000000965 0.000001333 0.000002718 45 1 -0.000004014 -0.000005419 0.000009120 46 1 0.000000405 0.000001055 0.000002660 47 1 0.000006877 0.000000463 0.000000787 48 1 -0.000000552 0.000005680 -0.000007277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069103 RMS 0.000017713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043415 RMS 0.000008827 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= -9.07D-08 DEPred=-5.49D-08 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.76D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00062 0.00245 0.00321 0.00385 0.00635 Eigenvalues --- 0.00719 0.00959 0.01216 0.01437 0.01478 Eigenvalues --- 0.01631 0.01740 0.01820 0.01920 0.01999 Eigenvalues --- 0.02017 0.02081 0.02087 0.02110 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02392 0.02414 0.02447 0.02896 0.03298 Eigenvalues --- 0.03758 0.04820 0.05042 0.05227 0.05515 Eigenvalues --- 0.05622 0.05676 0.05820 0.05918 0.06589 Eigenvalues --- 0.07260 0.08074 0.08232 0.09388 0.12860 Eigenvalues --- 0.14760 0.15976 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16019 Eigenvalues --- 0.16040 0.16093 0.16151 0.16318 0.17197 Eigenvalues --- 0.17880 0.19092 0.19627 0.21947 0.22321 Eigenvalues --- 0.22617 0.23243 0.23502 0.23775 0.24197 Eigenvalues --- 0.24346 0.24784 0.24919 0.25002 0.25051 Eigenvalues --- 0.25088 0.25349 0.25671 0.25744 0.26311 Eigenvalues --- 0.26890 0.27414 0.27616 0.28566 0.30554 Eigenvalues --- 0.31181 0.32503 0.33199 0.33833 0.34433 Eigenvalues --- 0.34521 0.34592 0.34691 0.34837 0.35104 Eigenvalues --- 0.35352 0.35436 0.35450 0.35532 0.35592 Eigenvalues --- 0.35615 0.35642 0.35877 0.35985 0.36150 Eigenvalues --- 0.36608 0.40503 0.40781 0.41134 0.41832 Eigenvalues --- 0.42404 0.42483 0.43516 0.44917 0.45544 Eigenvalues --- 0.46104 0.46219 0.46752 0.46964 0.47064 Eigenvalues --- 0.47563 0.47870 0.48662 0.50029 0.51235 Eigenvalues --- 0.51964 0.53716 0.54410 0.58779 0.60102 Eigenvalues --- 0.62535 0.65378 1.26582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.41026784D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.73069 -0.36870 -0.68143 0.31944 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00142481 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33956 -0.00004 -0.00000 -0.00009 -0.00010 3.33946 R2 3.25851 0.00002 0.00000 0.00002 0.00002 3.25853 R3 2.57384 -0.00001 0.00000 -0.00002 -0.00002 2.57383 R4 2.54877 0.00001 0.00002 0.00001 0.00003 2.54880 R5 2.67437 0.00003 0.00002 0.00004 0.00006 2.67443 R6 1.84875 0.00002 0.00000 0.00001 0.00001 1.84876 R7 2.57498 0.00004 0.00004 0.00003 0.00008 2.57505 R8 2.75568 0.00001 -0.00001 0.00002 0.00001 2.75569 R9 2.54623 -0.00001 -0.00002 -0.00001 -0.00003 2.54619 R10 2.45574 0.00001 -0.00003 0.00003 0.00000 2.45574 R11 2.61724 -0.00002 0.00000 -0.00002 -0.00002 2.61721 R12 2.50777 0.00000 0.00000 -0.00000 0.00000 2.50777 R13 2.50877 -0.00001 0.00000 -0.00000 -0.00000 2.50877 R14 2.56810 -0.00003 -0.00002 -0.00002 -0.00003 2.56807 R15 2.20033 -0.00003 -0.00001 -0.00000 -0.00002 2.20031 R16 2.97130 -0.00001 0.00000 -0.00005 -0.00005 2.97126 R17 2.93941 0.00000 -0.00001 0.00001 0.00000 2.93941 R18 2.91495 0.00001 -0.00003 0.00004 0.00000 2.91495 R19 2.90988 0.00002 0.00001 0.00001 0.00003 2.90991 R20 2.85813 0.00001 0.00001 0.00002 0.00003 2.85816 R21 2.06577 0.00001 0.00001 0.00001 0.00002 2.06579 R22 2.06325 0.00000 -0.00001 0.00001 -0.00000 2.06325 R23 2.05810 0.00001 0.00001 0.00000 0.00002 2.05812 R24 2.64250 0.00003 0.00001 0.00002 0.00003 2.64253 R25 2.64674 -0.00002 -0.00001 -0.00002 -0.00004 2.64671 R26 2.06103 -0.00001 -0.00000 -0.00001 -0.00001 2.06101 R27 2.06480 0.00000 0.00001 0.00000 0.00001 2.06481 R28 2.06599 -0.00000 0.00000 0.00000 0.00000 2.06599 R29 2.62241 -0.00001 0.00002 -0.00001 0.00000 2.62242 R30 2.63587 0.00002 0.00000 0.00003 0.00003 2.63590 R31 2.04673 -0.00000 0.00001 -0.00001 -0.00000 2.04673 R32 2.59809 0.00000 0.00000 0.00001 0.00001 2.59810 R33 2.78604 0.00001 -0.00000 0.00001 0.00001 2.78605 R34 2.62602 0.00001 -0.00002 0.00001 -0.00001 2.62602 R35 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04655 R36 2.62433 -0.00002 -0.00000 -0.00003 -0.00003 2.62430 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04228 0.00001 0.00001 0.00001 0.00001 2.04229 R39 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.65907 -0.00001 0.00000 -0.00001 -0.00000 2.65907 R41 2.65801 0.00001 0.00000 -0.00001 -0.00001 2.65800 R42 2.04307 0.00000 0.00000 0.00000 0.00001 2.04308 R43 2.62225 -0.00002 -0.00002 -0.00000 -0.00002 2.62223 R44 2.04928 0.00001 0.00001 0.00000 0.00002 2.04930 R45 2.62417 -0.00000 -0.00000 0.00001 0.00001 2.62418 R46 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R47 2.65802 0.00001 -0.00000 0.00000 -0.00000 2.65802 R48 2.04919 0.00001 0.00001 -0.00000 0.00001 2.04920 R49 2.65569 -0.00001 -0.00001 -0.00001 -0.00002 2.65567 R50 2.04942 0.00001 0.00001 0.00000 0.00001 2.04943 R51 2.70553 0.00001 0.00001 0.00000 0.00002 2.70555 A1 1.55738 0.00001 -0.00000 0.00003 0.00003 1.55741 A2 1.87646 0.00000 0.00008 -0.00003 0.00005 1.87651 A3 2.10094 0.00001 -0.00005 0.00002 -0.00003 2.10091 A4 1.90641 0.00000 -0.00002 0.00003 0.00001 1.90642 A5 2.27567 -0.00001 0.00006 -0.00005 0.00001 2.27569 A6 1.96312 0.00001 0.00002 0.00000 0.00003 1.96315 A7 1.79263 -0.00001 0.00001 -0.00002 -0.00001 1.79262 A8 1.79275 0.00003 0.00002 0.00004 0.00006 1.79281 A9 1.87059 -0.00001 0.00002 -0.00005 -0.00003 1.87056 A10 1.90421 0.00000 -0.00001 0.00000 -0.00001 1.90420 A11 1.93076 0.00001 -0.00008 0.00013 0.00005 1.93081 A12 1.91936 0.00000 0.00006 -0.00008 -0.00002 1.91934 A13 1.90974 0.00000 0.00004 -0.00001 0.00003 1.90976 A14 1.92835 -0.00001 -0.00002 0.00000 -0.00002 1.92833 A15 1.94499 -0.00001 -0.00004 0.00002 -0.00002 1.94497 A16 1.97914 -0.00000 0.00005 -0.00004 0.00002 1.97915 A17 1.85188 0.00001 0.00005 -0.00001 0.00004 1.85192 A18 1.91808 0.00001 0.00000 0.00002 0.00002 1.91810 A19 1.89589 0.00000 -0.00001 0.00000 -0.00000 1.89589 A20 1.86947 -0.00001 -0.00006 -0.00000 -0.00007 1.86940 A21 1.95456 0.00003 -0.00002 0.00010 0.00008 1.95464 A22 1.88951 -0.00001 -0.00005 0.00002 -0.00003 1.88947 A23 1.87339 -0.00001 0.00003 -0.00006 -0.00002 1.87337 A24 1.89632 -0.00000 -0.00001 0.00000 -0.00000 1.89632 A25 1.94214 -0.00001 0.00002 -0.00006 -0.00004 1.94210 A26 1.90683 0.00001 0.00003 -0.00001 0.00002 1.90685 A27 2.14621 -0.00003 -0.00002 -0.00008 -0.00010 2.14611 A28 2.10944 0.00003 -0.00000 0.00007 0.00007 2.10951 A29 2.02752 0.00001 0.00003 0.00000 0.00003 2.02755 A30 1.92761 -0.00001 -0.00002 -0.00003 -0.00005 1.92756 A31 1.93235 0.00000 0.00001 -0.00000 0.00000 1.93236 A32 1.91815 0.00000 0.00003 -0.00000 0.00002 1.91818 A33 1.89931 0.00000 -0.00001 0.00001 0.00000 1.89931 A34 1.89580 0.00000 0.00000 0.00002 0.00002 1.89582 A35 1.88976 -0.00000 -0.00000 0.00000 0.00000 1.88977 A36 1.97861 -0.00001 -0.00001 -0.00001 -0.00001 1.97860 A37 2.10651 0.00002 -0.00004 0.00005 0.00001 2.10652 A38 2.19746 -0.00002 0.00004 -0.00003 0.00001 2.19747 A39 2.08120 -0.00000 0.00002 -0.00003 -0.00002 2.08118 A40 2.04041 0.00001 0.00000 0.00004 0.00004 2.04045 A41 2.16157 -0.00001 -0.00002 -0.00001 -0.00002 2.16155 A42 2.13334 -0.00000 -0.00002 -0.00000 -0.00002 2.13332 A43 2.05877 -0.00001 -0.00002 -0.00002 -0.00004 2.05873 A44 2.09106 0.00001 0.00004 0.00002 0.00006 2.09112 A45 1.99837 0.00000 -0.00002 0.00001 -0.00001 1.99836 A46 2.07665 0.00000 -0.00002 0.00001 -0.00001 2.07664 A47 2.20816 -0.00000 0.00004 -0.00001 0.00003 2.20819 A48 2.04651 -0.00000 -0.00001 0.00000 -0.00001 2.04649 A49 2.11170 0.00000 -0.00003 0.00002 -0.00000 2.11170 A50 2.12497 -0.00000 0.00004 -0.00002 0.00002 2.12499 A51 2.06763 0.00000 -0.00000 -0.00000 -0.00000 2.06763 A52 2.12093 0.00000 -0.00000 0.00001 0.00001 2.12093 A53 2.09463 -0.00000 0.00000 -0.00001 -0.00000 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-3.08644 0.00000 -0.00015 0.00002 -0.00013 -3.08657 D43 1.11049 -0.00001 -0.00007 -0.00006 -0.00013 1.11035 D44 -0.98960 -0.00000 -0.00011 -0.00002 -0.00013 -0.98973 D45 -0.97648 0.00000 -0.00007 -0.00005 -0.00012 -0.97660 D46 -3.06274 -0.00000 0.00001 -0.00013 -0.00012 -3.06287 D47 1.12036 -0.00000 -0.00004 -0.00009 -0.00012 1.12024 D48 -3.10014 0.00000 -0.00009 -0.00005 -0.00014 -3.10028 D49 0.04660 -0.00000 -0.00017 -0.00004 -0.00021 0.04639 D50 1.12606 0.00000 -0.00009 -0.00006 -0.00015 1.12591 D51 -2.01039 0.00000 -0.00016 -0.00006 -0.00022 -2.01061 D52 -0.98961 0.00000 -0.00017 0.00004 -0.00013 -0.98974 D53 2.15712 0.00000 -0.00025 0.00005 -0.00020 2.15692 D54 1.12773 -0.00000 0.00011 0.00002 0.00013 1.12786 D55 -0.97720 0.00000 0.00013 0.00002 0.00015 -0.97705 D56 -3.06407 -0.00000 0.00011 0.00002 0.00013 -3.06394 D57 -1.08135 -0.00000 0.00006 0.00003 0.00010 -1.08126 D58 3.09689 0.00000 0.00008 0.00004 0.00012 3.09702 D59 1.01002 -0.00000 0.00006 0.00004 0.00010 1.01012 D60 -3.12141 0.00000 0.00014 0.00002 0.00016 -3.12125 D61 1.05684 0.00000 0.00016 0.00003 0.00019 1.05703 D62 -1.03004 0.00000 0.00014 0.00003 0.00017 -1.02986 D63 1.96360 -0.00000 0.00031 -0.00033 -0.00002 1.96359 D64 -1.21795 0.00000 0.00021 0.00007 0.00028 -1.21767 D65 -2.12987 -0.00000 0.00031 -0.00032 -0.00001 -2.12988 D66 0.97176 -0.00000 0.00020 0.00009 0.00029 0.97205 D67 -0.07335 -0.00000 0.00027 -0.00030 -0.00004 -0.07339 D68 3.02828 0.00000 0.00016 0.00010 0.00026 3.02854 D69 -0.00086 0.00000 -0.00002 0.00004 0.00002 -0.00084 D70 -3.14148 -0.00000 -0.00002 -0.00002 -0.00004 -3.14152 D71 3.13581 0.00000 0.00006 0.00003 0.00009 3.13590 D72 -0.00481 0.00000 0.00005 -0.00003 0.00002 -0.00478 D73 3.14113 0.00000 0.00004 -0.00001 0.00003 3.14115 D74 0.00709 0.00000 0.00004 0.00001 0.00005 0.00715 D75 0.00434 -0.00000 -0.00003 -0.00000 -0.00004 0.00431 D76 -3.12969 -0.00000 -0.00003 0.00002 -0.00001 -3.12970 D77 -3.13876 -0.00000 -0.00004 -0.00003 -0.00006 -3.13882 D78 0.00300 -0.00000 -0.00003 -0.00003 -0.00006 0.00294 D79 0.00188 0.00000 -0.00003 0.00003 0.00000 0.00188 D80 -3.13955 0.00000 -0.00002 0.00003 0.00000 -3.13954 D81 -0.00107 0.00000 0.00000 0.00002 0.00002 -0.00105 D82 -3.14140 0.00000 0.00001 -0.00001 -0.00000 -3.14141 D83 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D84 -0.00751 -0.00000 0.00001 -0.00003 -0.00002 -0.00753 D85 0.00006 0.00000 -0.00016 0.00013 -0.00003 0.00003 D86 -3.13842 0.00000 -0.00037 0.00014 -0.00023 -3.13864 D87 3.13912 -0.00000 0.00009 -0.00005 0.00004 3.13916 D88 0.00064 -0.00000 -0.00012 -0.00003 -0.00015 0.00049 D89 -3.07475 -0.00000 -0.00235 -0.00011 -0.00246 -3.07722 D90 0.06744 -0.00000 -0.00236 -0.00005 -0.00241 0.06503 D91 0.06948 -0.00000 -0.00261 0.00006 -0.00254 0.06693 D92 -3.07151 -0.00000 -0.00262 0.00013 -0.00249 -3.07400 D93 -3.14140 0.00000 -0.00000 0.00003 0.00002 -3.14138 D94 0.00176 -0.00000 -0.00000 -0.00001 -0.00002 0.00174 D95 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00004 D96 -3.14000 -0.00000 -0.00001 -0.00001 -0.00002 -3.14002 D97 3.14104 -0.00000 0.00002 -0.00005 -0.00004 3.14101 D98 -0.00214 0.00000 0.00002 -0.00001 0.00001 -0.00213 D99 -0.00180 -0.00000 0.00001 -0.00003 -0.00001 -0.00181 D100 3.13821 0.00000 0.00001 0.00001 0.00003 3.13824 D101 -3.13817 0.00000 -0.00015 0.00003 -0.00012 -3.13828 D102 0.00842 0.00000 -0.00033 0.00003 -0.00029 0.00813 D103 0.00283 -0.00000 -0.00014 -0.00003 -0.00017 0.00266 D104 -3.13377 -0.00000 -0.00031 -0.00003 -0.00034 -3.13412 D105 3.13883 -0.00000 0.00012 -0.00003 0.00009 3.13892 D106 -0.00089 -0.00000 0.00010 -0.00004 0.00007 -0.00082 D107 -0.00218 0.00000 0.00011 0.00003 0.00014 -0.00204 D108 3.14129 0.00000 0.00009 0.00003 0.00011 3.14141 D109 -0.00160 0.00000 0.00008 0.00001 0.00008 -0.00152 D110 -3.14074 0.00000 -0.00002 0.00001 -0.00001 -3.14075 D111 3.13508 0.00000 0.00025 0.00001 0.00026 3.13534 D112 -0.00406 0.00000 0.00015 0.00001 0.00016 -0.00390 D113 0.00031 -0.00000 -0.00002 -0.00001 -0.00002 0.00029 D114 -3.14034 -0.00000 -0.00004 -0.00001 -0.00005 -3.14039 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00065 -0.00000 -0.00002 -0.00001 -0.00003 -0.00067 D117 -0.00032 0.00000 0.00001 0.00002 0.00003 -0.00029 D118 -3.14117 -0.00000 -0.00003 -0.00000 -0.00003 -3.14120 D119 3.13883 0.00000 0.00011 0.00002 0.00013 3.13896 D120 -0.00202 0.00000 0.00007 -0.00000 0.00007 -0.00196 D121 0.00096 -0.00000 -0.00004 -0.00002 -0.00006 0.00090 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 -3.14157 -0.00000 -0.00002 -0.00002 -0.00004 3.14158 D124 -0.00072 0.00000 0.00002 0.00000 0.00002 -0.00070 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.008816 0.000006 NO RMS Displacement 0.001425 0.000004 NO Predicted change in Energy=-4.652115D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761224 -1.785702 2.572855 2 9 0 -3.575827 -1.126125 1.748592 3 9 0 -7.051579 -1.124968 -1.410762 4 8 0 -0.882261 0.266147 -1.285532 5 7 0 -2.115230 2.064107 0.705268 6 7 0 1.549770 -1.023392 0.242563 7 7 0 -1.793596 2.768328 -0.416099 8 7 0 -3.441246 3.817735 0.725765 9 7 0 8.661120 1.012178 -1.651784 10 6 0 -1.571949 -0.220406 -0.149524 11 6 0 -0.894102 -1.579179 0.258463 12 6 0 -1.436307 0.809588 1.008145 13 6 0 -3.058068 -0.467703 -0.480702 14 6 0 -0.817342 -2.550254 -0.934129 15 6 0 0.478168 -1.405871 0.870361 16 6 0 -3.986863 -0.904102 0.469206 17 6 0 -3.548462 -0.266521 -1.777105 18 6 0 2.663737 -0.995207 1.065014 19 6 0 -5.327240 -1.132375 0.191611 20 6 0 -4.886248 -0.481835 -2.108154 21 6 0 -3.098117 2.706542 1.366074 22 6 0 2.423427 -1.377483 2.363608 23 6 0 -5.753697 -0.911347 -1.112363 24 6 0 3.958136 -0.571877 0.500274 25 6 0 -2.619904 3.805042 -0.356834 26 6 0 5.141315 -0.594269 1.261569 27 6 0 4.024756 -0.131087 -0.833766 28 6 0 6.350167 -0.188378 0.714371 29 6 0 5.229029 0.276743 -1.392121 30 6 0 6.403309 0.251674 -0.620525 31 6 0 7.648386 0.670960 -1.189548 32 1 0 -1.535424 -2.019454 1.026502 33 1 0 -0.376827 1.022821 1.163440 34 1 0 -1.864270 0.423895 1.932399 35 1 0 -0.166400 -2.148227 -1.711398 36 1 0 -1.809723 -2.720363 -1.358542 37 1 0 -0.415528 -3.512403 -0.605398 38 1 0 -1.066672 1.224499 -1.353860 39 1 0 -2.851253 0.060721 -2.538605 40 1 0 -6.007344 -1.468730 0.964392 41 1 0 -5.253412 -0.322665 -3.115384 42 1 0 -3.519457 2.339154 2.290999 43 1 0 3.112604 -1.439051 3.192645 44 1 0 -2.622219 4.572837 -1.118002 45 1 0 5.124423 -0.935347 2.290837 46 1 0 3.116846 -0.112079 -1.424217 47 1 0 7.254826 -0.211314 1.311836 48 1 0 5.266923 0.615559 -2.421655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463682 0.000000 3 F 8.794639 4.697060 0.000000 4 O 4.668863 4.289479 6.325454 0.000000 5 N 5.155861 3.660525 6.246225 2.952314 0.000000 6 N 2.575497 5.343260 8.759396 3.148454 4.814455 7 N 6.016656 4.798854 6.617666 2.801314 1.362660 8 N 7.243687 5.050350 6.483021 4.817416 2.198624 9 N 9.385311 12.879354 15.859206 9.579500 11.081154 10 C 3.912185 2.904943 5.695200 1.415246 2.498964 11 C 2.852922 3.101192 6.395870 2.406095 3.868375 12 C 3.743393 2.978723 6.412870 2.421415 1.458248 13 C 5.064418 2.381459 4.152727 2.433192 2.950513 14 C 3.921142 4.102972 6.412826 2.838981 5.066011 15 C 1.767167 4.157453 7.872707 3.048653 4.335172 16 C 5.267531 1.362011 3.602159 3.753285 3.516959 17 C 6.308998 3.629078 3.625324 2.762970 3.694340 18 C 2.553042 6.278262 10.026648 4.437362 5.685714 19 C 6.570126 2.343433 2.353933 4.888318 4.560520 20 C 7.450225 4.123930 2.364030 4.155490 4.698478 21 C 6.044096 3.881220 6.166130 4.230433 1.347388 22 C 1.724339 6.035931 10.202224 5.190887 5.932456 23 C 7.535882 3.601987 1.348768 5.014715 5.039400 24 C 3.998652 7.656768 11.188021 5.226933 6.623912 25 C 7.160414 5.446377 6.712340 4.050391 2.100860 26 C 4.724848 8.746921 12.493585 6.596325 7.748153 27 C 4.999346 8.088729 11.135795 4.943754 6.699771 28 C 6.102597 10.023688 13.601477 7.517594 8.759949 29 C 6.319494 9.452915 12.360359 6.112228 7.844224 30 C 6.795712 10.348633 13.548197 7.315872 8.809549 31 C 8.223373 11.740747 14.810917 8.540786 10.042877 32 H 2.778568 2.341516 6.096584 3.316036 4.137008 33 H 3.342067 3.897944 7.469393 2.612563 2.077557 34 H 3.490806 2.316414 6.362694 3.368131 2.063764 35 H 4.398492 4.963911 6.967290 2.554020 5.232778 36 H 4.789493 3.913438 5.479513 3.128059 5.219559 37 H 3.803621 4.606852 7.098284 3.867539 5.975307 38 H 5.274619 4.631037 6.429802 0.978323 2.458541 39 H 6.525818 4.507069 4.507841 2.342930 3.883040 40 H 6.964276 2.577717 2.617242 5.859901 5.262759 41 H 8.406687 5.207504 2.604387 4.775146 5.490195 42 H 5.951311 3.507925 6.178921 4.903442 2.135895 43 H 2.456277 6.849695 11.162465 6.238647 6.766787 44 H 8.093277 6.450186 7.222875 4.647914 3.142464 45 H 4.454227 8.719218 12.727640 7.093254 7.995206 46 H 4.932196 7.475753 10.218758 4.019347 6.053521 47 H 6.799687 10.877991 14.591797 8.554910 9.661440 48 H 7.142304 9.930692 12.481860 6.263012 8.146909 6 7 8 9 10 6 N 0.000000 7 N 5.097948 0.000000 8 N 6.969952 2.262710 0.000000 9 N 7.635666 10.672960 12.648761 0.000000 10 C 3.247099 3.008774 4.535083 10.415938 0.000000 11 C 2.506325 4.490540 5.986067 10.082978 1.572322 12 C 3.586445 2.448018 3.626081 10.443864 1.555468 13 C 4.697242 3.474905 4.468486 11.870167 1.542525 14 C 3.052726 5.432196 7.084589 10.151216 2.571620 15 C 1.299520 4.923396 6.532134 8.897690 2.578463 16 C 5.542554 4.368173 4.760175 12.966966 2.584971 17 C 5.535691 3.760612 4.791346 12.276997 2.560810 18 C 1.384970 6.018780 7.781408 6.883254 4.473975 19 C 6.878062 5.298248 5.324084 14.271350 3.879467 20 C 6.873244 4.794904 5.348403 13.637138 3.858646 21 C 6.064449 2.209465 1.327585 12.257977 3.632251 22 C 2.321096 6.534355 8.004199 7.793758 4.859803 23 C 7.428931 5.450431 5.575873 14.552590 4.346432 24 C 2.463840 6.714100 8.606416 5.409126 5.579213 25 C 6.407748 1.327054 1.358964 11.693524 4.164783 26 C 3.757887 7.887625 9.665052 4.843276 6.870144 27 C 2.842577 6.514160 8.588744 4.844799 5.639085 28 C 4.895269 8.737331 10.579264 3.518598 7.969144 29 C 4.230778 7.515176 9.601965 3.519594 6.931415 30 C 5.091911 8.576981 10.556730 2.596069 8.003090 31 C 6.489598 9.702999 11.685485 1.164355 9.321522 32 H 3.335434 5.007056 6.147794 10.969663 2.149638 33 H 2.957495 2.747540 4.170584 9.466260 2.167442 34 H 4.075029 3.319157 3.932043 11.134464 2.198858 35 H 2.833453 5.338359 7.228905 9.376397 2.851581 36 H 4.090164 5.569038 7.053575 11.120090 2.787121 37 H 3.282775 6.432923 8.041013 10.195700 3.518860 38 H 3.800967 1.947106 4.085133 9.734669 1.947687 39 H 5.317820 3.599279 5.011921 11.585614 2.724585 40 H 7.604561 6.133033 5.881200 15.105070 4.740448 41 H 7.619062 5.367560 5.931380 14.054826 4.728631 42 H 6.418713 3.239008 2.154595 12.871397 4.037361 43 H 3.364254 7.402423 8.756269 7.762927 5.882196 44 H 7.111569 2.106071 2.154173 11.843858 5.001620 45 H 4.120839 8.300825 9.920278 5.643168 7.162953 46 H 2.462595 5.781478 7.941942 5.661688 4.860184 47 H 5.860928 9.681838 11.444767 3.501092 8.946934 48 H 4.858131 7.649026 9.797571 3.502939 7.254763 11 12 13 14 15 11 C 0.000000 12 C 2.561683 0.000000 13 C 2.542537 2.545240 0.000000 14 C 1.539856 3.929896 3.092486 0.000000 15 C 1.512474 2.931289 3.900063 2.498828 0.000000 16 C 3.172588 3.119699 1.398367 3.837321 4.511008 17 C 3.593360 3.657433 1.400578 3.658560 4.951862 18 C 3.694558 4.480054 5.950340 4.304957 2.232319 19 C 4.456099 4.424624 2.458238 4.859717 5.851347 20 C 4.768886 4.825057 2.447660 4.713034 6.205026 21 C 4.944886 2.547187 3.672604 6.174689 5.472430 22 C 3.934248 4.638761 6.242162 4.770015 2.452473 23 C 5.093214 5.108622 2.803967 5.204362 6.558344 24 C 4.961587 5.591637 7.085216 5.364390 3.597595 25 C 5.687427 3.498116 4.296939 6.631161 6.185279 26 C 6.196977 6.730539 8.383401 6.644740 4.749388 27 C 5.242623 5.839582 7.099603 5.413719 4.136110 28 C 7.390643 7.855661 9.487945 7.724584 5.998916 29 C 6.607693 7.104358 8.370237 6.690312 5.524554 30 C 7.574751 8.026420 9.489717 7.751578 6.330679 31 C 8.951757 9.347766 10.790143 9.061458 7.743932 32 H 1.093169 2.830837 2.645381 2.154406 2.110785 33 H 2.803027 1.091826 3.480506 4.166619 2.591419 34 H 2.784887 1.089108 2.836046 4.261292 3.156420 35 H 2.175710 4.213934 3.563778 1.090641 2.762614 36 H 2.180681 4.266286 2.720927 1.092650 3.454033 37 H 2.170862 4.724946 4.033456 1.093274 2.722872 38 H 3.238824 2.426489 2.755288 3.806193 3.775253 39 H 3.787256 3.891312 2.134706 3.678088 4.985678 40 H 5.162924 5.107546 3.433450 5.631181 6.486498 41 H 5.653783 5.731995 3.432509 5.422061 7.064736 42 H 5.135857 2.885273 3.971606 6.450519 5.659013 43 H 4.968174 5.524583 7.246668 5.805990 3.512031 44 H 6.536693 4.482068 5.099330 7.350498 7.022175 45 H 6.384959 6.908927 8.651779 6.950748 4.881273 46 H 4.590370 5.243764 6.256697 4.654323 3.728486 47 H 8.329807 8.756156 10.470660 8.699133 6.895286 48 H 7.068107 7.532229 8.616625 7.018076 6.152700 16 17 18 19 20 16 C 0.000000 17 C 2.375840 0.000000 18 C 6.677856 6.870228 0.000000 19 C 1.387724 2.790985 8.039736 0.000000 20 C 2.762243 1.394857 8.205779 2.430348 0.000000 21 C 3.825048 4.349884 6.855111 4.591910 5.043155 22 C 6.701094 7.351407 1.374856 8.052979 8.615694 23 C 2.371311 2.391808 8.694895 1.389628 1.388722 24 C 7.952003 7.850395 1.474317 9.307397 9.221450 25 C 4.972621 4.411011 7.278799 5.657609 5.155652 26 C 9.167741 9.211578 2.517495 10.536841 10.579210 27 C 8.153608 7.632945 2.490872 9.461173 9.008500 28 C 10.364678 10.207664 3.789946 11.727158 11.589209 29 C 9.475843 8.802709 3.773075 10.767016 10.168921 30 C 10.510900 10.032146 4.287208 11.839803 11.410748 31 C 11.857964 11.251377 5.718906 13.172945 12.621007 32 H 2.750299 3.871086 4.322443 3.982690 4.839252 33 H 4.150585 4.513144 3.650637 5.485974 5.770805 34 H 2.899985 4.132020 4.823801 4.176659 5.126281 35 H 4.571522 3.870849 4.128873 5.593537 5.021079 36 H 3.373338 3.036403 5.372302 4.159039 3.877877 37 H 4.551093 4.660893 4.313748 5.515856 5.606243 38 H 4.047472 2.926014 4.969306 5.108402 4.250846 39 H 3.356698 1.083084 6.672044 3.874025 2.149618 40 H 2.155541 3.873914 8.684584 1.082990 3.416337 41 H 3.845972 2.168179 8.978267 3.405480 1.083816 42 H 3.749147 4.831133 7.131121 4.441511 5.401726 43 H 7.622711 8.393035 2.219300 8.962769 9.643462 44 H 5.863305 4.971090 7.981855 6.448385 5.626361 45 H 9.291654 9.602833 2.749764 10.662214 10.943962 46 H 7.394257 6.676430 2.679831 8.657626 8.040771 47 H 11.294493 11.236353 4.664066 12.665372 12.616465 48 H 9.813206 8.882822 4.639828 11.050824 10.217115 21 22 23 24 25 21 C 0.000000 22 C 6.939869 0.000000 23 C 5.126781 8.897472 0.000000 24 C 7.828688 2.544867 9.850662 0.000000 25 C 2.098524 7.726225 5.712776 7.947495 0.000000 26 C 8.876628 3.035594 11.155150 1.407119 9.066956 27 C 7.976638 3.786945 9.813489 1.406555 7.737705 28 C 9.903300 4.421905 12.262266 2.432019 9.877098 29 C 9.102358 4.971254 11.050343 2.432382 8.667552 30 C 10.012495 5.234373 12.222411 2.813058 9.701255 31 C 11.232191 6.642382 13.495388 4.244771 10.768178 32 H 4.989224 4.227585 4.857620 5.705401 6.083952 33 H 3.206462 3.878567 6.150692 4.666343 3.883734 34 H 2.655857 4.670680 5.116746 6.078072 4.152556 35 H 6.452486 4.889470 5.753833 4.938438 6.579965 36 H 6.207640 5.794591 4.346041 6.429571 6.651370 37 H 7.053954 4.629530 5.959744 5.384992 7.646311 38 H 3.704222 5.724567 5.156391 5.649202 3.172663 39 H 4.723117 7.343185 3.376872 7.483499 4.339768 40 H 5.104689 8.546580 2.165161 10.016514 6.405705 41 H 5.822788 9.490302 2.146841 9.898874 5.619869 42 H 1.080735 7.009745 5.209650 8.221630 3.157380 43 H 7.687351 1.079842 9.870302 2.952249 8.541719 44 H 3.143274 8.543211 6.315257 8.508113 1.081153 45 H 9.040393 2.737911 11.398062 2.167591 9.458121 46 H 7.372660 4.053356 8.911937 2.150081 7.028048 47 H 10.756406 5.080216 13.250980 3.414206 10.790083 48 H 9.417696 5.912395 11.202667 3.414761 8.754332 26 27 28 29 30 26 C 0.000000 27 C 2.419023 0.000000 28 C 1.387622 2.794199 0.000000 29 C 2.794356 1.388654 2.431172 0.000000 30 C 2.418786 2.418573 1.406561 1.405320 0.000000 31 C 3.727490 3.728345 2.459419 2.459620 1.431714 32 H 6.831197 6.159718 8.101407 7.541888 8.419869 33 H 5.751043 4.969333 6.849898 6.205896 7.053187 34 H 7.110900 6.529954 8.326791 7.835112 8.654476 35 H 6.278946 4.733379 7.224334 5.923941 7.078885 36 H 7.726719 6.404755 8.791571 7.650346 8.765362 37 H 6.548250 5.585837 7.652814 6.843799 7.788777 38 H 6.977642 5.294408 7.828365 6.366754 7.568672 39 H 8.874203 7.086802 9.762686 8.164071 9.453170 40 H 11.186850 10.279382 12.426178 11.612748 12.629176 41 H 11.281925 9.556510 12.219987 10.640042 11.934544 42 H 9.201830 8.531201 10.309396 9.713646 10.549684 43 H 2.925470 4.330678 4.264720 5.333224 5.312960 44 H 9.624646 8.148004 10.321360 8.953975 10.018987 45 H 1.084441 3.408701 2.132055 3.878697 3.394200 46 H 3.397709 1.083187 3.877337 2.147912 3.402804 47 H 2.148514 3.878583 1.084389 3.413714 2.161818 48 H 3.878865 2.149849 3.413852 1.084514 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.823012 0.000000 33 H 8.370448 3.258302 0.000000 34 H 10.014900 2.626546 1.778341 0.000000 35 H 8.324123 3.063805 4.285384 4.772403 0.000000 36 H 10.049152 2.500990 4.735505 4.551882 1.775487 37 H 9.103212 2.479145 4.868115 4.902419 1.773775 38 H 8.734165 4.050813 2.617893 3.475144 3.509074 39 H 10.603526 4.332266 4.555608 4.593028 3.573816 40 H 13.989164 4.506132 6.160371 4.656622 6.460510 41 H 13.082527 5.818741 6.625688 6.125662 5.584043 42 H 11.815997 4.953060 3.588906 2.556648 6.884675 43 H 6.650494 5.160737 4.728066 5.461508 5.941754 44 H 10.987042 7.017003 4.780103 5.205108 7.180242 45 H 4.589520 6.864939 5.947200 7.128664 6.744017 46 H 4.604679 5.593543 4.493297 6.030395 3.874026 47 H 2.681459 8.978824 7.732221 9.162233 8.244161 48 H 2.681888 8.068767 6.698558 8.357537 6.137099 36 37 38 39 40 36 H 0.000000 37 H 1.771534 0.000000 38 H 4.014235 4.839672 0.000000 39 H 3.195585 4.736799 2.437771 0.000000 40 H 4.958088 6.157049 6.085887 4.956927 0.000000 41 H 4.549114 6.315028 4.798486 2.500005 4.304236 42 H 6.468466 7.229399 4.532506 5.381713 4.738085 43 H 6.825274 5.583157 6.725441 8.406197 9.388261 44 H 7.342260 8.396628 3.699557 4.736007 7.231595 45 H 8.036580 6.761690 7.501894 9.376944 11.223199 46 H 5.574813 4.970949 4.392405 6.073708 9.528736 47 H 9.777132 8.567807 8.855215 10.818168 13.326177 48 H 7.895410 7.254592 6.451777 8.137955 11.954860 41 42 43 44 45 41 H 0.000000 42 H 6.270634 0.000000 43 H 10.536971 7.685833 0.000000 44 H 5.905815 4.173208 9.360164 0.000000 45 H 11.717596 9.243322 2.261501 10.098056 0.000000 46 H 8.541991 7.990738 4.803778 7.414788 4.302297 47 H 13.269088 11.115252 4.711983 11.240474 2.453831 48 H 10.584846 10.118318 6.354751 8.921778 4.963184 46 47 48 46 H 0.000000 47 H 4.961725 0.000000 48 H 2.479348 4.309807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691099 0.0621668 0.0589701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8369157096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000014 -0.000062 0.000075 Rot= 1.000000 -0.000042 -0.000008 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3508 3334. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 3.98D-15 for 1638 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131818 A.U. after 7 cycles NFock= 7 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 -0.000009764 -0.000003099 -0.000036161 2 9 -0.000003447 -0.000000801 -0.000002310 3 9 0.000003709 -0.000000155 0.000003630 4 8 0.000009701 -0.000002008 -0.000004834 5 7 0.000008202 0.000007538 0.000015320 6 7 0.000021775 -0.000005410 -0.000002561 7 7 0.000011017 -0.000005323 -0.000020234 8 7 0.000015395 -0.000004737 0.000004425 9 7 -0.000010348 -0.000001092 0.000006056 10 6 -0.000009899 -0.000006685 0.000022365 11 6 -0.000000112 0.000005142 -0.000013259 12 6 0.000004758 0.000004922 -0.000003577 13 6 0.000002102 0.000008159 -0.000046084 14 6 0.000003451 -0.000006582 -0.000016454 15 6 -0.000007792 -0.000006317 0.000053961 16 6 -0.000021186 -0.000010705 0.000025366 17 6 0.000007448 0.000001518 0.000011201 18 6 -0.000027270 -0.000001392 -0.000012527 19 6 0.000017429 -0.000000029 0.000013803 20 6 -0.000016156 -0.000003870 0.000008892 21 6 -0.000013459 -0.000002914 -0.000012240 22 6 0.000014576 0.000002008 0.000010269 23 6 0.000003198 0.000008368 -0.000024149 24 6 0.000015989 0.000001010 0.000002624 25 6 -0.000022016 -0.000004034 0.000031631 26 6 0.000009123 0.000002917 -0.000006209 27 6 -0.000001640 0.000007549 -0.000019734 28 6 -0.000016762 -0.000007028 0.000008962 29 6 -0.000000078 -0.000002401 0.000012774 30 6 -0.000000612 0.000004633 -0.000009700 31 6 0.000009311 0.000006864 -0.000007741 32 1 0.000007623 -0.000002436 0.000000204 33 1 0.000000344 -0.000000555 0.000000760 34 1 -0.000004074 -0.000000618 -0.000001072 35 1 -0.000001636 0.000003793 0.000002335 36 1 0.000000266 0.000001708 -0.000001809 37 1 -0.000002336 0.000001620 -0.000003020 38 1 -0.000003800 0.000007313 0.000001687 39 1 0.000004781 0.000002665 0.000003302 40 1 -0.000003054 -0.000002905 -0.000002368 41 1 -0.000001911 0.000002764 -0.000000099 42 1 -0.000001171 0.000001258 0.000005104 43 1 0.000004681 -0.000001922 -0.000003725 44 1 0.000001150 -0.000000914 0.000004899 45 1 -0.000001899 -0.000003783 0.000002698 46 1 0.000001895 0.000001370 0.000002074 47 1 0.000003493 -0.000000202 0.000000319 48 1 -0.000000994 0.000004796 -0.000004798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053961 RMS 0.000011191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028086 RMS 0.000005253 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.99D-08 DEPred=-4.65D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.82D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00058 0.00242 0.00350 0.00386 0.00629 Eigenvalues --- 0.00735 0.00959 0.01248 0.01382 0.01465 Eigenvalues --- 0.01655 0.01739 0.01847 0.01960 0.02002 Eigenvalues --- 0.02017 0.02081 0.02087 0.02112 0.02116 Eigenvalues --- 0.02128 0.02130 0.02141 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02243 Eigenvalues --- 0.02403 0.02410 0.02445 0.02895 0.03465 Eigenvalues --- 0.03762 0.04827 0.04967 0.05270 0.05513 Eigenvalues --- 0.05624 0.05700 0.05822 0.06031 0.06585 Eigenvalues --- 0.07343 0.08158 0.08194 0.09391 0.12871 Eigenvalues --- 0.14698 0.15897 0.15978 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16036 0.16093 0.16147 0.16271 0.17220 Eigenvalues --- 0.17859 0.19060 0.19362 0.21950 0.22203 Eigenvalues --- 0.22524 0.22821 0.23535 0.23658 0.24051 Eigenvalues --- 0.24287 0.24690 0.24809 0.24990 0.25009 Eigenvalues --- 0.25094 0.25395 0.25739 0.25760 0.26286 Eigenvalues --- 0.26631 0.27224 0.28218 0.28567 0.30450 Eigenvalues --- 0.31219 0.31899 0.33028 0.33867 0.34431 Eigenvalues --- 0.34524 0.34632 0.34675 0.34799 0.35088 Eigenvalues --- 0.35354 0.35436 0.35466 0.35507 0.35536 Eigenvalues --- 0.35628 0.35644 0.35847 0.35902 0.36115 Eigenvalues --- 0.36375 0.40727 0.40921 0.41130 0.41698 Eigenvalues --- 0.41967 0.42479 0.43739 0.44735 0.45412 Eigenvalues --- 0.45767 0.46157 0.46594 0.46995 0.47092 Eigenvalues --- 0.47601 0.47896 0.48417 0.50811 0.51076 Eigenvalues --- 0.51269 0.53482 0.53862 0.55337 0.60174 Eigenvalues --- 0.61963 0.66065 1.25668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.62297655D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92795 0.44768 -0.63739 0.26176 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023618 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33946 -0.00003 -0.00002 -0.00009 -0.00012 3.33934 R2 3.25853 0.00001 0.00001 0.00003 0.00004 3.25857 R3 2.57383 -0.00000 -0.00000 -0.00001 -0.00001 2.57381 R4 2.54880 -0.00000 0.00000 0.00000 0.00001 2.54881 R5 2.67443 0.00001 0.00001 0.00003 0.00004 2.67446 R6 1.84876 0.00001 0.00000 0.00001 0.00001 1.84877 R7 2.57505 0.00001 0.00002 0.00001 0.00003 2.57509 R8 2.75569 -0.00000 -0.00001 0.00000 -0.00000 2.75569 R9 2.54619 0.00000 -0.00001 -0.00000 -0.00001 2.54619 R10 2.45574 0.00001 -0.00000 0.00002 0.00002 2.45576 R11 2.61721 -0.00002 -0.00001 -0.00003 -0.00004 2.61717 R12 2.50777 0.00001 0.00001 0.00001 0.00001 2.50778 R13 2.50877 -0.00002 -0.00000 -0.00002 -0.00002 2.50875 R14 2.56807 -0.00002 -0.00001 -0.00003 -0.00004 2.56803 R15 2.20031 -0.00001 -0.00000 -0.00001 -0.00001 2.20030 R16 2.97126 0.00001 0.00001 -0.00001 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00002 0.00001 -0.00001 2.93940 R18 2.91495 0.00001 -0.00001 0.00001 0.00001 2.91496 R19 2.90991 0.00001 0.00001 0.00002 0.00002 2.90993 R20 2.85816 0.00001 0.00001 0.00002 0.00003 2.85819 R21 2.06579 -0.00000 0.00000 0.00000 0.00001 2.06580 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64253 0.00003 0.00002 0.00004 0.00006 2.64259 R25 2.64671 -0.00001 -0.00001 -0.00003 -0.00004 2.64667 R26 2.06101 -0.00000 -0.00000 -0.00001 -0.00001 2.06100 R27 2.06481 -0.00000 0.00000 0.00000 0.00000 2.06481 R28 2.06599 -0.00000 -0.00000 -0.00000 -0.00000 2.06599 R29 2.62242 -0.00001 -0.00000 -0.00002 -0.00002 2.62240 R30 2.63590 0.00001 0.00001 0.00002 0.00003 2.63592 R31 2.04673 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59810 0.00000 0.00000 0.00001 0.00001 2.59811 R33 2.78605 0.00001 0.00000 0.00002 0.00002 2.78608 R34 2.62602 0.00001 0.00000 0.00002 0.00002 2.62603 R35 2.04655 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62430 -0.00001 -0.00001 -0.00002 -0.00003 2.62427 R37 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04811 R38 2.04229 0.00000 0.00000 0.00000 0.00001 2.04230 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65907 -0.00000 -0.00000 -0.00001 -0.00001 2.65906 R41 2.65800 0.00001 -0.00000 0.00001 0.00001 2.65801 R42 2.04308 -0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.62223 -0.00001 -0.00001 -0.00002 -0.00002 2.62220 R44 2.04930 0.00000 0.00000 0.00001 0.00002 2.04931 R45 2.62418 -0.00001 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R47 2.65802 0.00001 0.00000 0.00001 0.00001 2.65803 R48 2.04920 0.00000 0.00000 0.00001 0.00001 2.04921 R49 2.65567 -0.00000 -0.00000 -0.00001 -0.00001 2.65566 R50 2.04943 0.00001 0.00000 0.00001 0.00001 2.04945 R51 2.70555 0.00000 0.00000 0.00001 0.00001 2.70556 A1 1.55741 0.00000 0.00000 0.00002 0.00003 1.55743 A2 1.87651 -0.00000 0.00001 -0.00002 -0.00001 1.87650 A3 2.10091 0.00000 -0.00001 0.00001 -0.00000 2.10090 A4 1.90642 0.00000 -0.00000 0.00002 0.00001 1.90644 A5 2.27569 -0.00001 0.00001 -0.00003 -0.00002 2.27567 A6 1.96315 0.00000 -0.00000 0.00001 0.00000 1.96315 A7 1.79262 -0.00002 -0.00000 -0.00004 -0.00004 1.79258 A8 1.79281 0.00000 0.00001 -0.00001 0.00000 1.79282 A9 1.87056 -0.00000 0.00001 -0.00004 -0.00003 1.87052 A10 1.90420 -0.00000 -0.00004 -0.00002 -0.00005 1.90415 A11 1.93081 0.00000 -0.00003 0.00001 -0.00003 1.93078 A12 1.91934 0.00001 0.00004 0.00002 0.00007 1.91940 A13 1.90976 0.00000 0.00003 0.00001 0.00003 1.90979 A14 1.92833 -0.00000 -0.00000 0.00002 0.00002 1.92835 A15 1.94497 -0.00001 -0.00002 -0.00002 -0.00003 1.94494 A16 1.97915 0.00001 0.00002 0.00001 0.00003 1.97918 A17 1.85192 0.00000 0.00002 0.00002 0.00004 1.85196 A18 1.91810 0.00000 -0.00001 0.00001 0.00000 1.91810 A19 1.89589 0.00000 0.00000 0.00001 0.00001 1.89589 A20 1.86940 -0.00000 -0.00002 -0.00003 -0.00005 1.86936 A21 1.95464 -0.00000 -0.00004 0.00004 0.00000 1.95464 A22 1.88947 0.00000 -0.00002 0.00002 0.00001 1.88948 A23 1.87337 -0.00000 0.00002 -0.00006 -0.00004 1.87333 A24 1.89632 0.00000 -0.00000 0.00001 0.00000 1.89632 A25 1.94210 0.00000 0.00002 -0.00002 -0.00001 1.94210 A26 1.90685 0.00000 0.00002 0.00001 0.00003 1.90688 A27 2.14611 -0.00000 -0.00001 -0.00003 -0.00004 2.14607 A28 2.10951 -0.00000 -0.00000 0.00002 0.00002 2.10953 A29 2.02755 0.00000 0.00001 0.00002 0.00003 2.02758 A30 1.92756 -0.00001 -0.00002 -0.00003 -0.00004 1.92752 A31 1.93236 -0.00000 -0.00000 -0.00000 -0.00000 1.93235 A32 1.91818 0.00000 0.00001 0.00000 0.00001 1.91819 A33 1.89931 0.00000 0.00000 0.00001 0.00001 1.89933 A34 1.89582 0.00000 0.00001 0.00002 0.00002 1.89585 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97860 0.00000 0.00000 -0.00000 0.00000 1.97861 A37 2.10652 0.00002 0.00001 0.00005 0.00006 2.10657 A38 2.19747 -0.00002 -0.00002 -0.00005 -0.00006 2.19740 A39 2.08118 0.00001 0.00001 0.00000 0.00001 2.08120 A40 2.04045 0.00000 0.00000 0.00002 0.00002 2.04047 A41 2.16155 -0.00001 -0.00001 -0.00002 -0.00003 2.16152 A42 2.13332 -0.00000 -0.00000 -0.00000 -0.00001 2.13331 A43 2.05873 -0.00001 -0.00001 -0.00002 -0.00004 2.05869 A44 2.09112 0.00001 0.00002 0.00003 0.00004 2.09116 A45 1.99836 0.00000 0.00000 0.00001 0.00001 1.99837 A46 2.07664 0.00000 -0.00000 0.00001 0.00001 2.07664 A47 2.20819 -0.00001 0.00000 -0.00002 -0.00002 2.20817 A48 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 A49 2.11170 0.00000 -0.00000 0.00002 0.00002 2.11172 A50 2.12499 -0.00000 0.00000 -0.00002 -0.00002 2.12497 A51 2.06763 -0.00000 -0.00000 -0.00001 -0.00001 2.06762 A52 2.12093 0.00000 0.00000 0.00001 0.00001 2.12094 A53 2.09463 -0.00000 -0.00000 0.00000 -0.00000 2.09463 A54 1.92952 0.00000 -0.00000 -0.00000 -0.00001 1.92952 A55 2.14366 0.00000 0.00001 0.00002 0.00004 2.14370 A56 2.20999 -0.00000 -0.00001 -0.00002 -0.00003 2.20995 A57 1.92723 -0.00001 -0.00001 -0.00003 -0.00004 1.92718 A58 2.10431 0.00001 0.00002 0.00004 0.00005 2.10436 A59 2.25164 -0.00000 -0.00001 -0.00000 -0.00001 2.25164 A60 2.06885 -0.00001 -0.00001 -0.00002 -0.00003 2.06882 A61 2.08451 0.00000 -0.00000 0.00001 0.00001 2.08452 A62 2.12982 0.00000 0.00001 0.00001 0.00002 2.12984 A63 2.12519 -0.00001 -0.00000 -0.00002 -0.00002 2.12517 A64 2.08848 0.00000 0.00000 0.00001 0.00001 2.08849 A65 2.06951 0.00000 0.00000 0.00001 0.00001 2.06953 A66 2.00336 0.00001 -0.00001 0.00003 0.00003 2.00339 A67 2.12314 -0.00001 0.00000 -0.00003 -0.00003 2.12311 A68 2.15667 -0.00000 0.00000 -0.00000 -0.00000 2.15667 A69 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11124 A70 2.10066 -0.00000 -0.00001 -0.00001 -0.00002 2.10064 A71 2.07128 0.00000 0.00001 0.00002 0.00002 2.07130 A72 2.11118 -0.00001 -0.00001 -0.00001 -0.00002 2.11116 A73 2.07465 0.00000 0.00000 -0.00000 0.00000 2.07465 A74 2.09735 0.00000 0.00001 0.00001 0.00002 2.09738 A75 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A76 2.09823 0.00000 0.00000 0.00000 0.00001 2.09824 A77 2.09208 -0.00000 -0.00000 -0.00001 -0.00002 2.09206 A78 2.09283 0.00000 0.00001 0.00001 0.00002 2.09285 A79 2.09873 -0.00000 -0.00001 -0.00000 -0.00001 2.09872 A80 2.09162 0.00000 -0.00000 -0.00001 -0.00001 2.09161 A81 2.08873 -0.00000 -0.00001 -0.00001 -0.00002 2.08872 A82 2.09633 0.00000 0.00000 0.00000 0.00001 2.09633 A83 2.09813 -0.00000 0.00000 0.00001 0.00001 2.09813 A84 3.14117 -0.00000 -0.00001 0.00001 -0.00001 3.14116 A85 3.14122 0.00000 -0.00009 0.00010 0.00001 3.14123 D1 0.00646 0.00000 0.00009 0.00007 0.00016 0.00662 D2 3.11305 0.00000 0.00002 0.00001 0.00003 3.11308 D3 -0.00341 -0.00000 -0.00007 -0.00006 -0.00013 -0.00355 D4 3.13554 -0.00000 -0.00005 -0.00001 -0.00006 3.13548 D5 -2.79540 -0.00000 0.00011 -0.00015 -0.00003 -2.79544 D6 -0.71785 0.00000 0.00015 -0.00015 -0.00001 -0.71786 D7 1.40695 -0.00000 0.00009 -0.00013 -0.00004 1.40691 D8 3.12191 0.00000 -0.00013 -0.00006 -0.00019 3.12173 D9 -0.00189 0.00000 0.00005 0.00009 0.00014 -0.00174 D10 -0.98987 0.00000 0.00003 0.00004 0.00007 -0.98980 D11 1.10041 0.00000 -0.00001 0.00009 0.00008 1.10049 D12 -3.12636 0.00000 0.00002 0.00009 0.00010 -3.12626 D13 2.12966 -0.00000 -0.00019 -0.00014 -0.00034 2.12933 D14 -2.06324 -0.00000 -0.00023 -0.00009 -0.00032 -2.06357 D15 -0.00683 -0.00000 -0.00020 -0.00010 -0.00031 -0.00713 D16 -0.00287 -0.00001 0.00006 -0.00030 -0.00024 -0.00311 D17 -3.13850 -0.00000 -0.00002 0.00002 0.00001 -3.13849 D18 -3.12431 -0.00000 0.00026 -0.00012 0.00013 -3.12417 D19 0.02325 0.00000 0.00018 0.00019 0.00038 0.02363 D20 -0.00759 -0.00000 -0.00008 -0.00006 -0.00014 -0.00774 D21 -3.11203 -0.00000 -0.00001 0.00000 -0.00000 -3.11203 D22 0.00497 0.00000 0.00002 0.00001 0.00004 0.00501 D23 -3.13436 0.00000 0.00003 -0.00000 0.00003 -3.13433 D24 0.00614 -0.00000 -0.00014 0.00013 -0.00001 0.00613 D25 -3.13992 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1.11035 -0.00000 0.00006 -0.00005 0.00001 1.11037 D44 -0.98973 -0.00000 0.00002 -0.00005 -0.00002 -0.98975 D45 -0.97660 0.00001 0.00007 0.00005 0.00012 -0.97648 D46 -3.06287 0.00000 0.00011 -0.00001 0.00010 -3.06276 D47 1.12024 0.00000 0.00008 -0.00001 0.00007 1.12031 D48 -3.10028 0.00000 0.00004 0.00002 0.00007 -3.10021 D49 0.04639 0.00000 0.00002 -0.00002 0.00000 0.04639 D50 1.12591 0.00001 0.00004 0.00007 0.00011 1.12602 D51 -2.01061 0.00000 0.00002 0.00002 0.00004 -2.01057 D52 -0.98974 -0.00000 -0.00003 0.00002 -0.00001 -0.98975 D53 2.15692 -0.00000 -0.00005 -0.00002 -0.00007 2.15685 D54 1.12786 0.00000 0.00006 0.00009 0.00015 1.12801 D55 -0.97705 0.00000 0.00006 0.00010 0.00016 -0.97689 D56 -3.06394 0.00000 0.00006 0.00009 0.00015 -3.06379 D57 -1.08126 -0.00000 0.00005 0.00008 0.00013 -1.08113 D58 3.09702 -0.00000 0.00005 0.00009 0.00015 3.09717 D59 1.01012 -0.00000 0.00005 0.00009 0.00014 1.01026 D60 -3.12125 0.00000 0.00007 0.00011 0.00018 -3.12107 D61 1.05703 0.00000 0.00008 0.00012 0.00020 1.05723 D62 -1.02986 0.00000 0.00008 0.00011 0.00019 -1.02967 D63 1.96359 0.00000 0.00006 -0.00007 -0.00001 1.96358 D64 -1.21767 0.00000 -0.00002 -0.00014 -0.00016 -1.21783 D65 -2.12988 -0.00000 0.00005 -0.00008 -0.00003 -2.12991 D66 0.97205 -0.00000 -0.00003 -0.00015 -0.00018 0.97187 D67 -0.07339 0.00000 0.00004 -0.00008 -0.00005 -0.07343 D68 3.02854 -0.00000 -0.00004 -0.00015 -0.00020 3.02834 D69 -0.00084 0.00000 -0.00001 -0.00000 -0.00001 -0.00085 D70 -3.14152 -0.00000 -0.00000 -0.00003 -0.00004 -3.14156 D71 3.13590 0.00000 0.00001 0.00004 0.00005 3.13595 D72 -0.00478 0.00000 0.00001 0.00001 0.00002 -0.00476 D73 3.14115 0.00000 0.00001 0.00003 0.00004 3.14119 D74 0.00715 0.00000 0.00002 0.00002 0.00004 0.00719 D75 0.00431 -0.00000 -0.00001 -0.00001 -0.00002 0.00428 D76 -3.12970 -0.00000 0.00000 -0.00002 -0.00002 -3.12972 D77 -3.13882 -0.00000 -0.00001 -0.00003 -0.00003 -3.13886 D78 0.00294 -0.00000 -0.00001 -0.00003 -0.00004 0.00290 D79 0.00188 -0.00000 -0.00001 -0.00000 -0.00001 0.00187 D80 -3.13954 -0.00000 -0.00001 -0.00000 -0.00002 -3.13956 D81 -0.00105 0.00000 -0.00000 0.00001 0.00001 -0.00104 D82 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 0.00000 -0.00001 0.00002 0.00001 3.13283 D84 -0.00753 0.00000 -0.00001 0.00000 -0.00000 -0.00754 D85 0.00003 0.00000 0.00005 0.00004 0.00009 0.00011 D86 -3.13864 -0.00000 0.00002 -0.00001 0.00001 -3.13864 D87 3.13916 0.00000 0.00004 0.00006 0.00009 3.13926 D88 0.00049 -0.00000 0.00001 0.00001 0.00002 0.00050 D89 -3.07722 0.00000 0.00012 0.00002 0.00014 -3.07708 D90 0.06503 0.00000 0.00012 0.00003 0.00015 0.06518 D91 0.06693 -0.00000 0.00013 0.00000 0.00013 0.06706 D92 -3.07400 -0.00000 0.00013 0.00001 0.00014 -3.07386 D93 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D94 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D97 3.14101 0.00000 0.00001 -0.00000 0.00000 3.14101 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00181 0.00000 0.00000 0.00001 0.00001 -0.00180 D100 3.13824 0.00000 0.00000 0.00001 0.00001 3.13826 D101 -3.13828 -0.00000 0.00001 0.00001 0.00001 -3.13827 D102 0.00813 0.00000 0.00002 0.00001 0.00003 0.00816 D103 0.00266 0.00000 0.00001 -0.00001 0.00000 0.00267 D104 -3.13412 0.00000 0.00002 -0.00000 0.00002 -3.13410 D105 3.13892 0.00000 -0.00001 -0.00001 -0.00001 3.13890 D106 -0.00082 -0.00000 -0.00001 -0.00001 -0.00002 -0.00084 D107 -0.00204 -0.00000 -0.00001 0.00001 -0.00000 -0.00205 D108 3.14141 -0.00000 -0.00001 0.00000 -0.00001 3.14140 D109 -0.00152 0.00000 -0.00000 0.00001 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D111 3.13534 0.00000 -0.00002 0.00000 -0.00001 3.13533 D112 -0.00390 -0.00000 -0.00001 -0.00000 -0.00002 -0.00391 D113 0.00029 -0.00000 0.00000 -0.00001 -0.00000 0.00029 D114 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00029 -0.00000 -0.00000 -0.00001 -0.00001 -0.00030 D118 -3.14120 -0.00000 0.00000 -0.00001 -0.00001 -3.14121 D119 3.13896 -0.00000 -0.00001 0.00000 -0.00000 3.13895 D120 -0.00196 0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00090 0.00000 0.00000 0.00001 0.00001 0.00091 D122 -3.14137 0.00000 -0.00000 0.00001 0.00001 -3.14137 D123 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001153 0.000006 NO RMS Displacement 0.000236 0.000004 NO Predicted change in Energy=-1.778636D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761370 -1.785636 2.572952 2 9 0 -3.575953 -1.126040 1.748613 3 9 0 -7.051440 -1.124869 -1.411021 4 8 0 -0.882155 0.266281 -1.285294 5 7 0 -2.115415 2.064145 0.705396 6 7 0 1.549849 -1.023429 0.242653 7 7 0 -1.793867 2.768338 -0.416035 8 7 0 -3.441822 3.817459 0.725670 9 7 0 8.661213 1.011879 -1.651996 10 6 0 -1.571926 -0.220339 -0.149339 11 6 0 -0.894032 -1.579098 0.258613 12 6 0 -1.436397 0.809689 1.008308 13 6 0 -3.058010 -0.467657 -0.480679 14 6 0 -0.817249 -2.550111 -0.934044 15 6 0 0.478242 -1.405795 0.870537 16 6 0 -3.986886 -0.904049 0.469195 17 6 0 -3.548287 -0.266447 -1.777098 18 6 0 2.663827 -0.995183 1.065047 19 6 0 -5.327231 -1.132302 0.191480 20 6 0 -4.886063 -0.481747 -2.108254 21 6 0 -3.098600 2.706321 1.366002 22 6 0 2.423572 -1.377334 2.363694 23 6 0 -5.753572 -0.911257 -1.112539 24 6 0 3.958229 -0.571931 0.500225 25 6 0 -2.620430 3.804863 -0.356868 26 6 0 5.141437 -0.594437 1.261460 27 6 0 4.024800 -0.131100 -0.833807 28 6 0 6.350279 -0.188613 0.714221 29 6 0 5.229082 0.276663 -1.392191 30 6 0 6.403398 0.251492 -0.620663 31 6 0 7.648479 0.670721 -1.189732 32 1 0 -1.535309 -2.019445 1.026651 33 1 0 -0.376938 1.023006 1.163635 34 1 0 -1.864393 0.423993 1.932547 35 1 0 -0.166202 -2.148053 -1.711199 36 1 0 -1.809607 -2.720094 -1.358564 37 1 0 -0.415554 -3.512320 -0.605347 38 1 0 -1.066626 1.224629 -1.353613 39 1 0 -2.850983 0.060802 -2.538511 40 1 0 -6.007424 -1.468659 0.964183 41 1 0 -5.253159 -0.322558 -3.115506 42 1 0 -3.519950 2.338933 2.290927 43 1 0 3.112794 -1.438822 3.192701 44 1 0 -2.622829 4.572631 -1.118063 45 1 0 5.124551 -0.935573 2.290718 46 1 0 3.116860 -0.112014 -1.424205 47 1 0 7.254975 -0.211633 1.311637 48 1 0 5.266951 0.615516 -2.421719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463964 0.000000 3 F 8.794809 4.697052 0.000000 4 O 4.668790 4.289486 6.325439 0.000000 5 N 5.156013 3.660431 6.246070 2.952303 0.000000 6 N 2.575451 5.343434 8.759401 3.148431 4.814707 7 N 6.016806 4.798720 6.617336 2.801271 1.362677 8 N 7.243891 5.050009 6.482392 4.817337 2.198608 9 N 9.385297 12.879560 15.859106 9.579471 11.081529 10 C 3.912198 2.904934 5.695182 1.415265 2.498964 11 C 2.852924 3.101300 6.395911 2.406079 3.868412 12 C 3.743528 2.978725 6.412830 2.421381 1.458246 13 C 5.064523 2.381486 4.152704 2.433189 2.950472 14 C 3.921159 4.103057 6.412797 2.838953 5.066001 15 C 1.767104 4.157617 7.872772 3.048627 4.335299 16 C 5.267724 1.362004 3.602148 3.753299 3.516870 17 C 6.309042 3.629091 3.625325 2.762957 3.694261 18 C 2.553024 6.278474 10.026672 4.437272 5.685947 19 C 6.570336 2.343432 2.353925 4.888312 4.560389 20 C 7.450323 4.123945 2.364022 4.155489 4.698371 21 C 6.044317 3.880882 6.165616 4.230342 1.347383 22 C 1.724359 6.036205 10.202356 5.190801 5.932632 23 C 7.536037 3.601992 1.348771 5.014692 5.039255 24 C 3.998647 7.656984 11.188003 5.226853 6.624209 25 C 7.160592 5.446088 6.711732 4.050325 2.100843 26 C 4.724823 8.747160 12.493589 6.596246 7.748494 27 C 4.999347 8.088897 11.135702 4.943679 6.700037 28 C 6.102562 10.023912 13.601445 7.517519 8.760306 29 C 6.319484 9.453088 12.360254 6.112181 7.844526 30 C 6.795700 10.348841 13.548126 7.315821 8.809899 31 C 8.223366 11.740958 14.810832 8.540751 10.043245 32 H 2.778570 2.341715 6.096738 3.316059 4.137081 33 H 3.342212 3.897986 7.469351 2.612496 2.077560 34 H 3.491018 2.316435 6.362694 3.368111 2.063738 35 H 4.398373 4.963992 6.967318 2.554015 5.232779 36 H 4.789567 3.913506 5.479444 3.127934 5.219425 37 H 3.803705 4.606906 7.098170 3.867541 5.975328 38 H 5.274578 4.631001 6.429731 0.978329 2.458509 39 H 6.525755 4.507062 4.507870 2.342874 3.882961 40 H 6.964566 2.577744 2.617204 5.859910 5.262643 41 H 8.406766 5.207519 2.604378 4.775153 5.490090 42 H 5.951579 3.507602 6.178492 4.903387 2.135915 43 H 2.456331 6.850004 11.162638 6.238544 6.766951 44 H 8.093451 6.449893 7.222183 4.647856 3.142447 45 H 4.454168 8.719457 12.727666 7.093154 7.995540 46 H 4.932201 7.475879 10.218629 4.019270 6.053724 47 H 6.799655 10.878240 14.591792 8.554844 9.661827 48 H 7.142305 9.930843 12.481715 6.262981 8.147189 6 7 8 9 10 6 N 0.000000 7 N 5.098215 0.000000 8 N 6.970243 2.262720 0.000000 9 N 7.635685 10.673399 12.649429 0.000000 10 C 3.247167 3.008749 4.534971 10.416020 0.000000 11 C 2.506307 4.490551 5.986001 10.082970 1.572321 12 C 3.586671 2.448028 3.626058 10.444129 1.555465 13 C 4.697281 3.474751 4.468200 11.870181 1.542529 14 C 3.052626 5.432128 7.084419 10.151082 2.571603 15 C 1.299532 4.923528 6.532249 8.897715 2.578496 16 C 5.542653 4.367996 4.759781 12.967060 2.584971 17 C 5.535649 3.760373 4.790979 12.276875 2.560806 18 C 1.384947 6.019030 7.781751 6.883260 4.474005 19 C 6.878132 5.297992 5.323557 14.271387 3.879452 20 C 6.873219 4.794615 5.347910 13.637001 3.858651 21 C 6.064736 2.209487 1.327575 12.258575 3.632124 22 C 2.321089 6.534545 8.004489 7.793733 4.859833 23 C 7.428935 5.450119 5.575299 14.552508 4.346410 24 C 2.463836 6.714427 8.606877 5.409119 5.579262 25 C 6.408046 1.327061 1.358945 11.694169 4.164694 26 C 3.757860 7.888009 9.665622 4.843274 6.870193 27 C 2.842605 6.514458 8.589153 4.844807 5.639132 28 C 4.895245 8.737743 10.579886 3.518605 7.969195 29 C 4.230805 7.515526 9.602455 3.519598 6.931479 30 C 5.091923 8.577385 10.557324 2.596067 8.003160 31 C 6.489620 9.703427 11.686124 1.164348 9.321602 32 H 3.335401 5.007101 6.147751 10.969647 2.149670 33 H 2.957805 2.747587 4.170648 9.466577 2.167442 34 H 4.075269 3.319152 3.931978 11.134763 2.198852 35 H 2.833222 5.338318 7.228787 9.376136 2.851587 36 H 4.090050 5.568796 7.053209 11.119883 2.787022 37 H 3.282756 6.432903 8.040869 10.195663 3.518847 38 H 3.801022 1.947041 4.085064 9.734740 1.947700 39 H 5.317683 3.599049 5.011631 11.585384 2.724550 40 H 7.604683 6.132798 5.880667 15.105177 4.740451 41 H 7.619014 5.367260 5.930878 14.054620 4.728644 42 H 6.419015 3.239042 2.154571 12.872002 4.037272 43 H 3.364243 7.402600 8.756582 7.762859 5.882222 44 H 7.111869 2.106062 2.154155 11.844562 5.001538 45 H 4.120775 8.301203 9.920859 5.643185 7.162977 46 H 2.462645 5.781701 7.942231 5.661702 4.860220 47 H 5.860905 9.682284 11.445454 3.501086 8.946995 48 H 4.858176 7.649350 9.798021 3.502941 7.254833 11 12 13 14 15 11 C 0.000000 12 C 2.561739 0.000000 13 C 2.542568 2.545255 0.000000 14 C 1.539869 3.929928 3.092436 0.000000 15 C 1.512488 2.931415 3.900123 2.498854 0.000000 16 C 3.172661 3.119701 1.398396 3.837343 4.511118 17 C 3.593361 3.657409 1.400557 3.658474 4.951871 18 C 3.694543 4.480247 5.950375 4.304888 2.232312 19 C 4.456163 4.424605 2.458234 4.859725 5.851447 20 C 4.768915 4.825036 2.447648 4.712976 6.205065 21 C 4.944820 2.547170 3.672331 6.174532 5.472548 22 C 3.934281 4.638911 6.242252 4.770053 2.452475 23 C 5.093251 5.108586 2.803941 5.204324 6.558404 24 C 4.961572 5.591870 7.085241 5.364281 3.597606 25 C 5.687380 3.498100 4.296653 6.631009 6.185406 26 C 6.196946 6.730791 8.383439 6.644610 4.749369 27 C 5.242613 5.839790 7.099589 5.413604 4.136147 28 C 7.390606 7.855916 9.487968 7.724436 5.998899 29 C 6.607687 7.104584 8.370230 6.690192 5.524589 30 C 7.574739 8.026675 9.489731 7.751447 6.330699 31 C 8.951753 9.348029 10.790160 9.061329 7.743961 32 H 1.093172 2.830923 2.645507 2.154424 2.110764 33 H 2.803104 1.091826 3.480516 4.166689 2.591585 34 H 2.784965 1.089110 2.836093 4.261356 3.156569 35 H 2.175686 4.213947 3.563771 1.090634 2.762538 36 H 2.180691 4.266232 2.720783 1.092651 3.454059 37 H 2.170879 4.725015 4.033372 1.093273 2.722967 38 H 3.238818 2.426433 2.755259 3.806164 3.775260 39 H 3.787194 3.891249 2.134667 3.677942 4.985605 40 H 5.163023 5.107554 3.433464 5.631227 6.486646 41 H 5.653810 5.731972 3.432499 5.421998 7.064765 42 H 5.135826 2.885288 3.971415 6.450409 5.659154 43 H 4.968219 5.524718 7.246772 5.806051 3.512036 44 H 6.536646 4.482054 5.099034 7.350336 7.022304 45 H 6.384897 6.909164 8.651814 6.950598 4.881210 46 H 4.590367 5.243930 6.256655 4.654223 3.728541 47 H 8.329774 8.756429 10.470702 8.698987 6.895267 48 H 7.068113 7.532440 8.616604 7.017967 6.152754 16 17 18 19 20 16 C 0.000000 17 C 2.375866 0.000000 18 C 6.677973 6.870168 0.000000 19 C 1.387714 2.790994 8.039834 0.000000 20 C 2.762265 1.394870 8.205748 2.430356 0.000000 21 C 3.824668 4.349557 6.855455 4.591439 5.042743 22 C 6.701275 7.351417 1.374861 8.053167 8.615750 23 C 2.371311 2.391798 8.694914 1.389638 1.388704 24 C 7.952113 7.850306 1.474328 9.307475 9.221377 25 C 4.972266 4.410617 7.279124 5.657124 5.155141 26 C 9.167869 9.211499 2.517484 10.536943 10.579151 27 C 8.153673 7.632809 2.490891 9.461189 9.008366 28 C 10.364789 10.207563 3.789929 11.727235 11.589119 29 C 9.475911 8.802575 3.773082 10.767030 10.168780 30 C 10.510997 10.032031 4.287215 11.839853 11.410631 31 C 11.858063 11.251260 5.718918 13.172990 12.620880 32 H 2.750471 3.871188 4.322422 3.982864 4.839390 33 H 4.150604 4.513099 3.650898 5.485967 5.770767 34 H 2.900012 4.132031 4.824043 4.176675 5.126298 35 H 4.571574 3.870825 4.128646 5.593582 5.021087 36 H 3.373316 3.036208 5.372227 4.159014 3.877733 37 H 4.551058 4.660763 4.313790 5.515795 5.606117 38 H 4.047445 2.925968 4.969282 5.108345 4.250800 39 H 3.356711 1.083086 6.671871 3.874036 2.149658 40 H 2.155544 3.873924 8.684753 1.082991 3.416331 41 H 3.845993 2.168196 8.978203 3.405485 1.083816 42 H 3.748822 4.830904 7.131493 4.441104 5.401416 43 H 7.622920 8.393055 2.219301 8.962996 9.643538 44 H 5.862940 4.970662 7.982184 6.447864 5.625785 45 H 9.291782 9.602759 2.749725 10.662328 10.943917 46 H 7.394288 6.676269 2.679852 8.657604 8.040610 47 H 11.294626 11.236270 4.664054 12.665476 12.616395 48 H 9.813254 8.882669 4.639844 11.050808 10.216943 21 22 23 24 25 21 C 0.000000 22 C 6.940173 0.000000 23 C 5.126295 8.897590 0.000000 24 C 7.829134 2.544870 9.850646 0.000000 25 C 2.098504 7.726485 5.712215 7.947936 0.000000 26 C 8.877170 3.035562 11.155154 1.407113 9.067491 27 C 7.977026 3.786957 9.813404 1.406558 7.738111 28 C 9.903877 4.421860 12.262238 2.432001 9.877687 29 C 9.102810 4.971244 11.050251 2.432369 8.668040 30 C 10.013041 5.234355 12.222350 2.813053 9.701830 31 C 11.232771 6.642365 13.495317 4.244772 10.768797 32 H 4.989178 4.227615 4.857773 5.705382 6.083928 33 H 3.206548 3.878740 6.150653 4.666648 3.883802 34 H 2.655798 4.670900 5.116752 6.078350 4.152505 35 H 6.452369 4.889344 5.753848 4.938166 6.579867 36 H 6.207313 5.794654 4.345950 6.429435 6.651006 37 H 7.053825 4.629687 5.959632 5.384993 7.646200 38 H 3.704137 5.724514 5.156315 5.649204 3.172604 39 H 4.722850 7.343077 3.376880 7.483290 4.339437 40 H 5.104230 8.546850 2.165159 10.016666 6.405227 41 H 5.822383 9.490331 2.146824 9.898756 5.619337 42 H 1.080738 7.010091 5.209259 8.222098 3.157357 43 H 7.687682 1.079843 9.870454 2.952234 8.541985 44 H 3.143255 8.543470 6.314635 8.508566 1.081153 45 H 9.040946 2.737840 11.398084 2.167581 9.458656 46 H 7.372938 4.053377 8.911818 2.150083 7.028344 47 H 10.757041 5.080171 13.250977 3.414197 10.790726 48 H 9.418107 5.912397 11.202540 3.414754 8.754788 26 27 28 29 30 26 C 0.000000 27 C 2.419030 0.000000 28 C 1.387611 2.794199 0.000000 29 C 2.794345 1.388653 2.431160 0.000000 30 C 2.418787 2.418581 1.406567 1.405314 0.000000 31 C 3.727496 3.728357 2.459434 2.459625 1.431719 32 H 6.831158 6.159705 8.101362 7.541876 8.419850 33 H 5.751361 4.969611 6.850214 6.206185 7.053503 34 H 7.111203 6.530195 8.327091 7.835367 8.654768 35 H 6.278651 4.733119 7.224028 5.923690 7.078610 36 H 7.726575 6.404574 8.791392 7.650152 8.765174 37 H 6.548218 5.585838 7.652763 6.843788 7.788749 38 H 6.977654 5.294414 7.828389 6.366794 7.568717 39 H 8.874001 7.086554 9.762464 8.163828 9.452940 40 H 11.187034 10.279463 12.426335 11.612825 12.629297 41 H 11.281817 9.556325 12.219842 10.639843 11.934366 42 H 9.202395 8.531604 10.309990 9.714106 10.550241 43 H 2.925418 4.330665 4.264645 5.333179 5.312907 44 H 9.625204 8.148427 10.321985 8.954496 10.019602 45 H 1.084449 3.408707 2.132065 3.878694 3.394218 46 H 3.397711 1.083185 3.877336 2.147923 3.402814 47 H 2.148511 3.878588 1.084394 3.413703 2.161817 48 H 3.878860 2.149846 3.413846 1.084520 2.160516 31 32 33 34 35 31 C 0.000000 32 H 9.822999 0.000000 33 H 8.370768 3.258389 0.000000 34 H 10.015200 2.626658 1.778361 0.000000 35 H 8.323860 3.063792 4.285405 4.772438 0.000000 36 H 10.048956 2.501080 4.735486 4.551889 1.775490 37 H 9.103184 2.479101 4.868261 4.902509 1.773784 38 H 8.734227 4.050844 2.617797 3.475097 3.509076 39 H 10.603297 4.332299 4.555505 4.592999 3.573728 40 H 13.989280 4.506337 6.160401 4.656668 6.460582 41 H 13.082334 5.818875 6.625642 6.125677 5.584053 42 H 11.816586 4.953044 3.589007 2.556618 6.884597 43 H 6.650438 5.160790 4.728205 5.461726 5.941637 44 H 10.987712 7.016977 4.780169 5.205060 7.180141 45 H 4.589546 6.864866 5.947497 7.128958 6.743702 46 H 4.604695 5.593539 4.493530 6.030587 3.873799 47 H 2.681463 8.978781 7.732550 9.162556 8.243854 48 H 2.681887 8.068768 6.698827 8.357774 6.136880 36 37 38 39 40 36 H 0.000000 37 H 1.771537 0.000000 38 H 4.014085 4.839678 0.000000 39 H 3.195328 4.736627 2.437705 0.000000 40 H 4.958115 6.157027 6.085841 4.956938 0.000000 41 H 4.548964 6.314895 4.798449 2.500068 4.304222 42 H 6.468215 7.229303 4.532454 5.381530 4.737671 43 H 6.825372 5.583350 6.725362 8.406087 9.388586 44 H 7.341867 8.396510 3.699510 4.735645 7.231073 45 H 8.036437 6.761626 7.501886 9.376746 11.223401 46 H 5.574628 4.970972 4.392397 6.073442 9.528769 47 H 9.776963 8.567752 8.855250 10.817960 13.326367 48 H 7.895205 7.254592 6.451826 8.137702 11.954900 41 42 43 44 45 41 H 0.000000 42 H 6.270332 0.000000 43 H 10.537015 7.686216 0.000000 44 H 5.905192 4.173182 9.360428 0.000000 45 H 11.717505 9.243905 2.261415 10.098614 0.000000 46 H 8.541783 7.991032 4.803775 7.415096 4.302293 47 H 13.268961 11.115907 4.711906 11.241158 2.453853 48 H 10.584613 10.118736 6.354716 8.922270 4.963187 46 47 48 46 H 0.000000 47 H 4.961729 0.000000 48 H 2.479359 4.309799 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691188 0.0621649 0.0589693 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376500719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000005 -0.000015 -0.000008 Rot= 1.000000 0.000004 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2815 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1352 327. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131819 A.U. after 6 cycles NFock= 6 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 -0.000004012 0.000006578 -0.000010330 2 9 -0.000000327 -0.000002200 -0.000002633 3 9 0.000004742 0.000000410 0.000002216 4 8 0.000007258 -0.000001428 -0.000002525 5 7 0.000000166 -0.000012953 -0.000005166 6 7 0.000012221 0.000006699 -0.000007593 7 7 0.000002158 0.000000737 0.000004173 8 7 -0.000009413 -0.000008126 -0.000005127 9 7 0.000001942 0.000003526 0.000000161 10 6 -0.000001218 0.000001812 0.000004296 11 6 -0.000000884 -0.000002361 -0.000004294 12 6 -0.000001548 -0.000001657 0.000004874 13 6 -0.000000289 0.000002347 -0.000010723 14 6 0.000001276 -0.000001942 -0.000008071 15 6 -0.000004616 -0.000011888 0.000021703 16 6 -0.000011620 -0.000004190 0.000007543 17 6 0.000001745 0.000000455 0.000003054 18 6 -0.000014844 -0.000001202 -0.000006522 19 6 0.000014018 -0.000000833 0.000010391 20 6 -0.000003822 0.000000543 0.000002951 21 6 0.000008594 0.000009787 0.000010529 22 6 0.000007278 -0.000006811 0.000001097 23 6 -0.000005807 0.000003350 -0.000013114 24 6 0.000005166 0.000002142 0.000001553 25 6 -0.000002769 0.000007531 0.000015970 26 6 0.000003881 -0.000001291 0.000001479 27 6 0.000000666 0.000004312 -0.000010196 28 6 -0.000000653 -0.000002442 0.000006266 29 6 -0.000002577 0.000001417 -0.000000505 30 6 0.000000103 0.000003115 -0.000003944 31 6 -0.000006267 0.000000439 0.000000227 32 1 0.000001257 0.000000318 -0.000002729 33 1 0.000000153 -0.000001838 0.000001969 34 1 0.000000640 -0.000001626 -0.000000178 35 1 0.000000059 0.000002045 -0.000002209 36 1 0.000001771 0.000001407 -0.000001127 37 1 -0.000000687 0.000002137 -0.000002973 38 1 -0.000003851 0.000001949 0.000000423 39 1 0.000000123 0.000002259 0.000001058 40 1 -0.000002244 -0.000002250 -0.000001886 41 1 -0.000001055 0.000002789 -0.000000477 42 1 0.000001253 -0.000002287 0.000002116 43 1 0.000000392 -0.000003968 -0.000002243 44 1 -0.000000060 -0.000000462 0.000004707 45 1 0.000000692 -0.000001428 -0.000002880 46 1 0.000001524 0.000001967 0.000000703 47 1 0.000000565 -0.000000574 -0.000000641 48 1 -0.000001078 0.000003685 -0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021703 RMS 0.000005302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010632 RMS 0.000002478 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= -1.59D-08 DEPred=-1.78D-08 R= 8.96D-01 Trust test= 8.96D-01 RLast= 1.18D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00239 0.00334 0.00410 0.00605 Eigenvalues --- 0.00734 0.00959 0.01254 0.01304 0.01460 Eigenvalues --- 0.01731 0.01750 0.01820 0.01998 0.02017 Eigenvalues --- 0.02081 0.02087 0.02094 0.02116 0.02128 Eigenvalues --- 0.02130 0.02141 0.02161 0.02163 0.02173 Eigenvalues --- 0.02190 0.02199 0.02227 0.02235 0.02243 Eigenvalues --- 0.02382 0.02421 0.02447 0.02895 0.03762 Eigenvalues --- 0.04238 0.04826 0.05100 0.05241 0.05515 Eigenvalues --- 0.05626 0.05671 0.05858 0.06174 0.06769 Eigenvalues --- 0.07654 0.08168 0.08230 0.09397 0.12862 Eigenvalues --- 0.14557 0.15494 0.15978 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16031 0.16110 0.16159 0.16245 0.17241 Eigenvalues --- 0.17925 0.18968 0.19407 0.20682 0.21968 Eigenvalues --- 0.22399 0.22711 0.23450 0.23642 0.23924 Eigenvalues --- 0.24298 0.24506 0.24848 0.24998 0.25030 Eigenvalues --- 0.25114 0.25411 0.25721 0.25759 0.26178 Eigenvalues --- 0.26662 0.27313 0.28237 0.28565 0.30094 Eigenvalues --- 0.31136 0.31612 0.33212 0.34099 0.34431 Eigenvalues --- 0.34527 0.34646 0.34681 0.34796 0.35047 Eigenvalues --- 0.35281 0.35435 0.35448 0.35528 0.35572 Eigenvalues --- 0.35632 0.35652 0.35734 0.35923 0.36091 Eigenvalues --- 0.36523 0.40686 0.40916 0.41148 0.41378 Eigenvalues --- 0.41896 0.42490 0.43755 0.44236 0.45123 Eigenvalues --- 0.45671 0.46150 0.46559 0.46988 0.47093 Eigenvalues --- 0.47519 0.47943 0.48221 0.49700 0.51257 Eigenvalues --- 0.51319 0.52792 0.53905 0.54934 0.60462 Eigenvalues --- 0.62157 0.65887 1.26034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.47063659D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92330 0.12024 -0.04354 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020777 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33934 -0.00001 0.00000 -0.00009 -0.00008 3.33926 R2 3.25857 0.00000 -0.00000 0.00002 0.00002 3.25858 R3 2.57381 -0.00000 0.00000 -0.00001 -0.00001 2.57380 R4 2.54881 -0.00001 0.00000 -0.00000 -0.00000 2.54881 R5 2.67446 0.00000 -0.00000 0.00003 0.00003 2.67449 R6 1.84877 0.00000 -0.00000 0.00001 0.00001 1.84878 R7 2.57509 -0.00000 0.00000 0.00001 0.00001 2.57510 R8 2.75569 -0.00000 0.00000 0.00000 0.00000 2.75569 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54618 R10 2.45576 0.00001 -0.00000 0.00002 0.00002 2.45578 R11 2.61717 -0.00001 0.00000 -0.00003 -0.00003 2.61714 R12 2.50778 0.00001 -0.00000 0.00001 0.00001 2.50779 R13 2.50875 -0.00000 0.00000 -0.00001 -0.00000 2.50875 R14 2.56803 -0.00001 0.00000 -0.00002 -0.00002 2.56801 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 0.00000 -0.00000 2.97125 R17 2.93940 0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91496 0.00000 -0.00000 0.00001 0.00001 2.91497 R19 2.90993 0.00000 -0.00000 0.00002 0.00002 2.90995 R20 2.85819 0.00000 -0.00000 0.00002 0.00001 2.85820 R21 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64259 0.00001 -0.00000 0.00004 0.00004 2.64262 R25 2.64667 -0.00000 0.00000 -0.00002 -0.00002 2.64665 R26 2.06100 0.00000 0.00000 -0.00001 -0.00001 2.06099 R27 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R28 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62240 -0.00001 0.00000 -0.00002 -0.00002 2.62238 R30 2.63592 0.00000 -0.00000 0.00002 0.00001 2.63594 R31 2.04674 -0.00000 -0.00000 0.00000 0.00000 2.04674 R32 2.59811 0.00000 -0.00000 0.00001 0.00001 2.59812 R33 2.78608 0.00000 -0.00000 0.00002 0.00002 2.78610 R34 2.62603 0.00001 -0.00000 0.00002 0.00002 2.62606 R35 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R36 2.62427 -0.00000 0.00000 -0.00002 -0.00002 2.62425 R37 2.04811 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65801 0.00001 -0.00000 0.00001 0.00001 2.65802 R42 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00002 -0.00002 2.62219 R44 2.04931 -0.00000 -0.00000 0.00000 0.00000 2.04932 R45 2.62417 -0.00000 0.00000 -0.00001 -0.00001 2.62417 R46 2.04692 -0.00000 0.00000 -0.00001 -0.00001 2.04692 R47 2.65803 0.00001 -0.00000 0.00001 0.00001 2.65804 R48 2.04921 0.00000 -0.00000 0.00001 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 -0.00000 0.00001 0.00001 2.04945 R51 2.70556 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55743 0.00000 -0.00000 0.00002 0.00001 1.55745 A2 1.87650 -0.00000 0.00000 -0.00002 -0.00002 1.87648 A3 2.10090 0.00001 -0.00000 0.00003 0.00003 2.10093 A4 1.90644 -0.00000 -0.00000 -0.00001 -0.00001 1.90643 A5 2.27567 -0.00000 0.00000 -0.00003 -0.00002 2.27564 A6 1.96315 -0.00000 0.00000 -0.00001 -0.00001 1.96315 A7 1.79258 -0.00000 0.00000 -0.00001 -0.00001 1.79257 A8 1.79282 -0.00000 0.00000 0.00000 0.00000 1.79282 A9 1.87052 -0.00000 0.00000 -0.00002 -0.00002 1.87050 A10 1.90415 0.00000 0.00000 -0.00002 -0.00001 1.90413 A11 1.93078 -0.00000 0.00000 -0.00002 -0.00001 1.93077 A12 1.91940 -0.00000 -0.00001 0.00002 0.00002 1.91942 A13 1.90979 0.00000 -0.00000 0.00002 0.00002 1.90981 A14 1.92835 0.00000 -0.00000 0.00001 0.00001 1.92836 A15 1.94494 0.00000 0.00000 -0.00000 -0.00000 1.94494 A16 1.97918 -0.00000 -0.00000 0.00000 0.00000 1.97918 A17 1.85196 -0.00000 -0.00000 0.00001 0.00001 1.85197 A18 1.91810 0.00000 0.00000 0.00000 0.00001 1.91811 A19 1.89589 0.00000 -0.00000 0.00001 0.00001 1.89591 A20 1.86936 0.00000 0.00000 -0.00003 -0.00003 1.86933 A21 1.95464 0.00000 0.00000 0.00001 0.00001 1.95465 A22 1.88948 -0.00000 -0.00000 0.00001 0.00001 1.88949 A23 1.87333 -0.00000 0.00000 -0.00003 -0.00003 1.87330 A24 1.89632 -0.00000 -0.00000 0.00001 0.00000 1.89633 A25 1.94210 -0.00000 -0.00000 -0.00001 -0.00001 1.94209 A26 1.90688 0.00000 -0.00000 0.00001 0.00001 1.90689 A27 2.14607 -0.00000 -0.00000 -0.00002 -0.00002 2.14605 A28 2.10953 0.00000 0.00000 0.00001 0.00001 2.10954 A29 2.02758 0.00000 -0.00000 0.00002 0.00002 2.02759 A30 1.92752 0.00000 0.00000 -0.00001 -0.00001 1.92751 A31 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A32 1.91819 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A33 1.89933 0.00000 -0.00000 0.00001 0.00001 1.89933 A34 1.89585 0.00000 -0.00000 0.00001 0.00001 1.89586 A35 1.88977 0.00000 -0.00000 -0.00000 -0.00000 1.88977 A36 1.97861 0.00000 -0.00000 0.00001 0.00001 1.97862 A37 2.10657 0.00000 -0.00000 0.00004 0.00004 2.10661 A38 2.19740 -0.00001 0.00001 -0.00005 -0.00005 2.19736 A39 2.08120 0.00000 -0.00000 0.00001 0.00001 2.08120 A40 2.04047 0.00000 0.00000 0.00001 0.00001 2.04048 A41 2.16152 -0.00000 0.00000 -0.00002 -0.00002 2.16150 A42 2.13331 0.00000 -0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00001 -0.00001 2.05868 A44 2.09116 0.00000 -0.00000 0.00002 0.00002 2.09118 A45 1.99837 0.00000 -0.00000 0.00001 0.00001 1.99838 A46 2.07664 0.00000 -0.00000 0.00001 0.00001 2.07665 A47 2.20817 -0.00000 0.00000 -0.00002 -0.00002 2.20815 A48 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04650 A49 2.11172 0.00000 -0.00000 0.00002 0.00002 2.11174 A50 2.12497 -0.00000 0.00000 -0.00002 -0.00002 2.12495 A51 2.06762 -0.00000 0.00000 -0.00001 -0.00001 2.06761 A52 2.12094 0.00000 -0.00000 0.00000 0.00000 2.12095 A53 2.09463 0.00000 -0.00000 0.00000 0.00000 2.09463 A54 1.92952 0.00000 -0.00000 0.00001 0.00001 1.92952 A55 2.14370 -0.00000 -0.00000 0.00001 0.00001 2.14371 A56 2.20995 -0.00000 0.00000 -0.00002 -0.00001 2.20994 A57 1.92718 -0.00000 0.00000 -0.00003 -0.00003 1.92716 A58 2.10436 0.00000 -0.00000 0.00002 0.00002 2.10438 A59 2.25164 0.00000 0.00000 0.00000 0.00001 2.25164 A60 2.06882 -0.00000 0.00000 -0.00002 -0.00002 2.06881 A61 2.08452 0.00000 -0.00000 0.00001 0.00001 2.08453 A62 2.12984 0.00000 -0.00000 0.00001 0.00001 2.12985 A63 2.12517 -0.00000 0.00000 -0.00002 -0.00001 2.12515 A64 2.08849 0.00000 -0.00000 0.00000 0.00000 2.08850 A65 2.06953 0.00000 -0.00000 0.00001 0.00001 2.06954 A66 2.00339 0.00000 -0.00000 0.00001 0.00001 2.00340 A67 2.12311 -0.00000 0.00000 -0.00002 -0.00001 2.12309 A68 2.15667 0.00000 0.00000 0.00001 0.00001 2.15668 A69 2.11124 -0.00000 0.00000 -0.00001 -0.00000 2.11123 A70 2.10064 0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07130 0.00000 -0.00000 0.00001 0.00001 2.07131 A72 2.11116 -0.00000 0.00000 -0.00001 -0.00001 2.11115 A73 2.07465 0.00000 -0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 -0.00000 0.00001 0.00001 2.09738 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.09824 0.00000 -0.00000 0.00000 0.00000 2.09824 A77 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A78 2.09285 -0.00000 -0.00000 0.00000 0.00000 2.09285 A79 2.09872 0.00000 -0.00000 -0.00001 -0.00001 2.09872 A80 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A81 2.08872 0.00000 -0.00000 0.00000 0.00000 2.08872 A82 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14116 -0.00000 0.00000 -0.00002 -0.00002 3.14114 A85 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D1 0.00662 -0.00000 -0.00002 -0.00011 -0.00013 0.00648 D2 3.11308 -0.00000 0.00000 -0.00010 -0.00010 3.11298 D3 -0.00355 0.00000 0.00002 0.00013 0.00015 -0.00340 D4 3.13548 0.00000 0.00002 0.00006 0.00008 3.13556 D5 -2.79544 -0.00000 0.00002 -0.00022 -0.00020 -2.79563 D6 -0.71786 -0.00000 0.00002 -0.00021 -0.00019 -0.71805 D7 1.40691 -0.00000 0.00002 -0.00022 -0.00020 1.40671 D8 3.12173 -0.00000 -0.00001 -0.00004 -0.00005 3.12168 D9 -0.00174 -0.00000 -0.00001 -0.00006 -0.00007 -0.00181 D10 -0.98980 -0.00000 -0.00002 0.00012 0.00010 -0.98970 D11 1.10049 -0.00000 -0.00002 0.00014 0.00011 1.10060 D12 -3.12626 -0.00000 -0.00003 0.00014 0.00011 -3.12615 D13 2.12933 0.00000 -0.00003 0.00015 0.00012 2.12945 D14 -2.06357 0.00000 -0.00003 0.00017 0.00014 -2.06342 D15 -0.00713 0.00000 -0.00003 0.00017 0.00014 -0.00699 D16 -0.00311 0.00001 0.00002 0.00013 0.00014 -0.00296 D17 -3.13849 0.00000 0.00000 0.00003 0.00003 -3.13846 D18 -3.12417 0.00000 0.00002 0.00010 0.00012 -3.12406 D19 0.02363 -0.00000 0.00001 -0.00000 0.00001 0.02363 D20 -0.00774 0.00000 0.00002 0.00006 0.00008 -0.00766 D21 -3.11203 0.00000 -0.00000 0.00004 0.00004 -3.11199 D22 0.00501 0.00000 -0.00001 0.00005 0.00004 0.00505 D23 -3.13433 -0.00000 -0.00001 -0.00002 -0.00003 -3.13437 D24 0.00613 -0.00000 -0.00000 -0.00002 -0.00002 0.00611 D25 -3.14000 0.00000 0.00000 0.00004 0.00005 -3.13995 D26 0.00636 -0.00001 -0.00002 -0.00013 -0.00014 0.00622 D27 3.14146 -0.00000 -0.00000 -0.00003 -0.00003 3.14143 D28 -0.00795 0.00001 0.00001 0.00009 0.00010 -0.00785 D29 3.13828 0.00000 0.00000 0.00003 0.00003 3.13831 D30 -0.92242 0.00000 0.00002 0.00014 0.00015 -0.92226 D31 1.25285 0.00000 0.00002 0.00014 0.00016 1.25301 D32 -2.98314 -0.00000 0.00002 0.00012 0.00013 -2.98301 D33 -2.99013 0.00000 0.00001 0.00016 0.00017 -2.98996 D34 -0.81486 0.00000 0.00002 0.00016 0.00018 -0.81468 D35 1.23233 -0.00000 0.00001 0.00014 0.00015 1.23248 D36 1.17188 0.00000 0.00002 0.00012 0.00014 1.17202 D37 -2.93603 0.00000 0.00002 0.00012 0.00014 -2.93589 D38 -0.88884 -0.00000 0.00002 0.00010 0.00012 -0.88873 D39 1.14976 0.00000 -0.00001 0.00007 0.00006 1.14982 D40 -0.93652 0.00000 -0.00001 0.00005 0.00004 -0.93648 D41 -3.03664 0.00000 -0.00000 0.00004 0.00003 -3.03660 D42 -3.08654 0.00000 -0.00001 0.00005 0.00004 -3.08650 D43 1.11037 -0.00000 -0.00001 0.00003 0.00002 1.11038 D44 -0.98975 -0.00000 -0.00000 0.00001 0.00001 -0.98974 D45 -0.97648 0.00000 -0.00001 0.00009 0.00008 -0.97641 D46 -3.06276 -0.00000 -0.00001 0.00007 0.00006 -3.06271 D47 1.12031 0.00000 -0.00001 0.00006 0.00005 1.12036 D48 -3.10021 -0.00000 -0.00001 0.00006 0.00005 -3.10016 D49 0.04639 -0.00000 -0.00001 0.00003 0.00002 0.04641 D50 1.12602 -0.00000 -0.00001 0.00008 0.00007 1.12609 D51 -2.01057 -0.00000 -0.00001 0.00005 0.00004 -2.01053 D52 -0.98975 0.00000 -0.00001 0.00004 0.00003 -0.98972 D53 2.15685 0.00000 -0.00000 0.00000 0.00000 2.15685 D54 1.12801 -0.00000 -0.00001 0.00006 0.00005 1.12806 D55 -0.97689 -0.00000 -0.00001 0.00006 0.00005 -0.97683 D56 -3.06379 -0.00000 -0.00001 0.00006 0.00006 -3.06373 D57 -1.08113 0.00000 -0.00001 0.00005 0.00005 -1.08108 D58 3.09717 0.00000 -0.00001 0.00005 0.00005 3.09721 D59 1.01026 0.00000 -0.00001 0.00006 0.00005 1.01032 D60 -3.12107 -0.00000 -0.00001 0.00008 0.00007 -3.12100 D61 1.05723 -0.00000 -0.00001 0.00008 0.00007 1.05730 D62 -1.02967 0.00000 -0.00001 0.00008 0.00008 -1.02960 D63 1.96358 -0.00000 0.00000 -0.00018 -0.00018 1.96339 D64 -1.21783 -0.00000 0.00002 -0.00017 -0.00014 -1.21797 D65 -2.12991 -0.00000 0.00000 -0.00018 -0.00018 -2.13009 D66 0.97187 0.00000 0.00003 -0.00016 -0.00014 0.97173 D67 -0.07343 -0.00000 0.00000 -0.00018 -0.00018 -0.07361 D68 3.02834 0.00000 0.00003 -0.00016 -0.00014 3.02821 D69 -0.00085 -0.00000 0.00000 -0.00003 -0.00003 -0.00088 D70 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D71 3.13595 -0.00000 0.00000 0.00000 0.00000 3.13595 D72 -0.00476 0.00000 -0.00000 0.00002 0.00001 -0.00474 D73 3.14119 0.00000 -0.00000 0.00002 0.00002 3.14121 D74 0.00719 0.00000 -0.00000 0.00002 0.00002 0.00721 D75 0.00428 0.00000 0.00000 -0.00001 -0.00001 0.00428 D76 -3.12972 -0.00000 0.00000 -0.00001 -0.00001 -3.12973 D77 -3.13886 0.00000 -0.00000 -0.00000 -0.00000 -3.13886 D78 0.00290 -0.00000 0.00000 -0.00001 -0.00001 0.00289 D79 0.00187 -0.00000 0.00000 -0.00001 -0.00001 0.00185 D80 -3.13956 -0.00000 0.00000 -0.00002 -0.00002 -3.13958 D81 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D82 -3.14141 0.00000 -0.00000 0.00000 0.00000 -3.14141 D83 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 0.00000 -0.00000 0.00000 0.00000 -0.00754 D85 0.00011 -0.00000 -0.00001 -0.00013 -0.00014 -0.00003 D86 -3.13864 -0.00000 -0.00001 -0.00005 -0.00006 -3.13870 D87 3.13926 -0.00000 -0.00001 -0.00005 -0.00006 3.13920 D88 0.00050 0.00000 -0.00001 0.00003 0.00002 0.00053 D89 -3.07708 0.00000 -0.00012 0.00005 -0.00006 -3.07714 D90 0.06518 0.00000 -0.00012 0.00004 -0.00008 0.06510 D91 0.06706 -0.00000 -0.00012 -0.00003 -0.00015 0.06691 D92 -3.07386 -0.00000 -0.00012 -0.00004 -0.00016 -3.07403 D93 -3.14138 -0.00000 0.00000 -0.00001 -0.00001 -3.14139 D94 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14002 0.00000 -0.00000 0.00001 0.00001 -3.14001 D97 3.14101 0.00000 -0.00000 0.00002 0.00001 3.14102 D98 -0.00213 0.00000 -0.00000 0.00000 0.00000 -0.00212 D99 -0.00180 0.00000 -0.00000 0.00001 0.00001 -0.00178 D100 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D101 -3.13827 -0.00000 -0.00001 -0.00001 -0.00002 -3.13828 D102 0.00816 -0.00000 -0.00001 -0.00001 -0.00002 0.00813 D103 0.00267 0.00000 -0.00001 0.00000 -0.00000 0.00266 D104 -3.13410 0.00000 -0.00002 0.00001 -0.00001 -3.13410 D105 3.13890 0.00000 0.00000 0.00001 0.00002 3.13892 D106 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00082 D107 -0.00205 -0.00000 0.00001 -0.00000 0.00000 -0.00204 D108 3.14140 -0.00000 0.00001 -0.00000 0.00000 3.14140 D109 -0.00152 -0.00000 0.00000 -0.00000 0.00000 -0.00151 D110 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D111 3.13533 -0.00000 0.00001 -0.00001 0.00001 3.13533 D112 -0.00391 -0.00000 0.00001 -0.00001 0.00000 -0.00391 D113 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D114 -3.14038 0.00000 -0.00000 0.00000 -0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00001 -0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00001 0.00000 0.00091 D122 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001201 0.000006 NO RMS Displacement 0.000208 0.000004 NO Predicted change in Energy=-7.049914D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785403 2.572901 2 9 0 -3.575852 -1.125968 1.748660 3 9 0 -7.051526 -1.124846 -1.410754 4 8 0 -0.882239 0.266316 -1.285443 5 7 0 -2.115461 2.064141 0.705367 6 7 0 1.549881 -1.023368 0.242609 7 7 0 -1.794182 2.768335 -0.416149 8 7 0 -3.442035 3.817329 0.725818 9 7 0 8.661423 1.011589 -1.651792 10 6 0 -1.571939 -0.220320 -0.149436 11 6 0 -0.893981 -1.579067 0.258447 12 6 0 -1.436343 0.809718 1.008194 13 6 0 -3.058042 -0.467649 -0.480701 14 6 0 -0.817063 -2.549984 -0.934292 15 6 0 0.478248 -1.405724 0.870480 16 6 0 -3.986866 -0.904007 0.469270 17 6 0 -3.548392 -0.266460 -1.777082 18 6 0 2.663819 -0.995110 1.065032 19 6 0 -5.327219 -1.132250 0.191636 20 6 0 -4.886200 -0.481749 -2.108151 21 6 0 -3.098518 2.706299 1.366177 22 6 0 2.423543 -1.377283 2.363672 23 6 0 -5.753637 -0.911224 -1.112373 24 6 0 3.958264 -0.571912 0.500242 25 6 0 -2.620833 3.804789 -0.356850 26 6 0 5.141415 -0.594351 1.261568 27 6 0 4.024927 -0.131228 -0.833841 28 6 0 6.350294 -0.188606 0.714372 29 6 0 5.229254 0.276455 -1.392178 30 6 0 6.403512 0.251354 -0.620563 31 6 0 7.648639 0.670502 -1.189589 32 1 0 -1.535259 -2.019517 1.026426 33 1 0 -0.376879 1.023082 1.163425 34 1 0 -1.864247 0.424005 1.932470 35 1 0 -0.165953 -2.147834 -1.711343 36 1 0 -1.809378 -2.719953 -1.358916 37 1 0 -0.415381 -3.512209 -0.605633 38 1 0 -1.066884 1.224629 -1.353836 39 1 0 -2.851119 0.060764 -2.538536 40 1 0 -6.007387 -1.468592 0.964369 41 1 0 -5.253362 -0.322577 -3.115382 42 1 0 -3.519642 2.338937 2.291215 43 1 0 3.112754 -1.438815 3.192685 44 1 0 -2.623464 4.572510 -1.118093 45 1 0 5.124446 -0.935369 2.290866 46 1 0 3.117029 -0.112196 -1.424300 47 1 0 7.254952 -0.211568 1.311854 48 1 0 5.267199 0.615195 -2.421745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463740 0.000000 3 F 8.794649 4.697043 0.000000 4 O 4.668784 4.289498 6.325436 0.000000 5 N 5.155806 3.660327 6.245986 2.952345 0.000000 6 N 2.575431 5.343393 8.759458 3.148561 4.814727 7 N 6.016756 4.798577 6.617082 2.801323 1.362684 8 N 7.243633 5.049782 6.482165 4.817408 2.198609 9 N 9.385275 12.879562 15.859357 9.579724 11.081755 10 C 3.912101 2.904932 5.695170 1.415279 2.498973 11 C 2.852923 3.101365 6.395929 2.406071 3.868426 12 C 3.743331 2.978702 6.412810 2.421382 1.458247 13 C 5.064406 2.381504 4.152688 2.433195 2.950454 14 C 3.921246 4.103288 6.412999 2.838856 5.066012 15 C 1.767061 4.157546 7.872764 3.048712 4.335269 16 C 5.267547 1.361998 3.602138 3.753317 3.516788 17 C 6.308950 3.629100 3.625323 2.762958 3.694259 18 C 2.553013 6.278373 10.026678 4.437393 5.685938 19 C 6.570152 2.343427 2.353921 4.888312 4.560287 20 C 7.450224 4.123957 2.364017 4.155497 4.698344 21 C 6.043976 3.880775 6.165654 4.230426 1.347382 22 C 1.724368 6.036070 10.202302 5.190921 5.932617 23 C 7.535889 3.601996 1.348771 5.014686 5.039177 24 C 3.998645 7.656921 11.188080 5.227023 6.624274 25 C 7.160475 5.445879 6.711413 4.050406 2.100848 26 C 4.724802 8.747035 12.493621 6.596395 7.748497 27 C 4.999356 8.088922 11.135885 4.943912 6.700237 28 C 6.102535 10.023811 13.601526 7.517696 8.760364 29 C 6.319484 9.453124 12.360484 6.112433 7.844767 30 C 6.795685 10.348814 13.548298 7.316041 8.810063 31 C 8.223349 11.740946 14.811045 8.540985 10.043443 32 H 2.778579 2.341809 6.096678 3.316053 4.137146 33 H 3.342099 3.897992 7.469331 2.612478 2.077568 34 H 3.490709 2.316418 6.362700 3.368111 2.063719 35 H 4.398395 4.964196 6.967637 2.553934 5.232763 36 H 4.789663 3.913853 5.479706 3.127745 5.219436 37 H 3.803877 4.607105 7.098320 3.867474 5.975339 38 H 5.274634 4.630951 6.429558 0.978333 2.458580 39 H 6.525686 4.507063 4.507880 2.342857 3.882991 40 H 6.964384 2.577764 2.617173 5.859924 5.262544 41 H 8.406687 5.207531 2.604378 4.775164 5.490079 42 H 5.951122 3.507576 6.178720 4.903482 2.135919 43 H 2.456352 6.849856 11.162563 6.238676 6.766956 44 H 8.093394 6.449649 7.221721 4.647922 3.142449 45 H 4.454131 8.719260 12.727615 7.093257 7.995444 46 H 4.932218 7.475966 10.218863 4.019539 6.053997 47 H 6.799627 10.878108 14.591847 8.555010 9.661849 48 H 7.142313 9.930935 12.482021 6.263264 8.147512 6 7 8 9 10 6 N 0.000000 7 N 5.098405 0.000000 8 N 6.970299 2.262719 0.000000 9 N 7.635695 10.673923 12.649858 0.000000 10 C 3.247206 3.008752 4.534968 10.416159 0.000000 11 C 2.506295 4.490585 5.985992 10.082969 1.572320 12 C 3.586622 2.448057 3.626053 10.444192 1.555465 13 C 4.697335 3.474637 4.468128 11.870360 1.542534 14 C 3.052553 5.432104 7.084428 10.150926 2.571609 15 C 1.299544 4.923629 6.532214 8.897730 2.578503 16 C 5.542670 4.367829 4.759587 12.967174 2.584975 17 C 5.535743 3.760236 4.790945 12.277161 2.560806 18 C 1.384931 6.019234 7.781779 6.883256 4.474022 19 C 6.878150 5.297765 5.323307 14.271522 3.879442 20 C 6.873322 4.794423 5.347809 13.637316 3.858657 21 C 6.064688 2.209486 1.327573 12.258727 3.632166 22 C 2.321088 6.534735 8.004472 7.793703 4.859851 23 C 7.428992 5.449878 5.575093 14.552736 4.346400 24 C 2.463838 6.714735 8.607018 5.409105 5.579324 25 C 6.408222 1.327067 1.358933 11.694791 4.164697 26 C 3.757852 7.888276 9.665690 4.843259 6.870223 27 C 2.842625 6.514903 8.589480 4.844808 5.639261 28 C 4.895239 8.738081 10.580045 3.518596 7.969251 29 C 4.230823 7.516033 9.602861 3.519602 6.931625 30 C 5.091927 8.577830 10.557638 2.596064 8.003266 31 C 6.489626 9.703915 11.686503 1.164346 9.321724 32 H 3.335381 5.007154 6.147758 10.969629 2.149676 33 H 2.957746 2.747673 4.170671 9.466598 2.167445 34 H 4.075142 3.319157 3.931930 11.134716 2.198847 35 H 2.833097 5.338294 7.228806 9.375930 2.851607 36 H 4.089976 5.568694 7.053208 11.119705 2.787003 37 H 3.282697 6.432903 8.040866 10.195467 3.518846 38 H 3.801262 1.947113 4.085143 9.735200 1.947701 39 H 5.317792 3.598970 5.011683 11.585723 2.724538 40 H 7.604700 6.132575 5.880382 15.105283 4.740458 41 H 7.619142 5.367078 5.930813 14.055011 4.728654 42 H 6.418874 3.239045 2.154561 12.871965 4.037340 43 H 3.364241 7.402825 8.756583 7.762807 5.882249 44 H 7.112115 2.106059 2.154150 11.845407 5.001522 45 H 4.120754 8.301371 9.920791 5.643173 7.162956 46 H 2.462676 5.782199 7.942638 5.661708 4.860390 47 H 5.860899 9.682594 11.445566 3.501067 8.947036 48 H 4.858202 7.649936 9.798549 3.502957 7.255018 11 12 13 14 15 11 C 0.000000 12 C 2.561751 0.000000 13 C 2.542588 2.545266 0.000000 14 C 1.539878 3.929931 3.092548 0.000000 15 C 1.512496 2.931349 3.900131 2.498872 0.000000 16 C 3.172710 3.119689 1.398415 3.837561 4.511090 17 C 3.593358 3.657414 1.400545 3.658543 4.951902 18 C 3.694526 4.480174 5.950395 4.304820 2.232303 19 C 4.456198 4.424581 2.458229 4.859957 5.851415 20 C 4.768931 4.825039 2.447642 4.713111 6.205100 21 C 4.944837 2.547155 3.672403 6.174602 5.472450 22 C 3.934292 4.638859 6.242249 4.770045 2.452470 23 C 5.093272 5.108568 2.803926 5.204518 6.558401 24 C 4.961564 5.591843 7.085315 5.364179 3.597615 25 C 5.687400 3.498116 4.296536 6.631001 6.185474 26 C 6.196929 6.730714 8.383476 6.644530 4.749359 27 C 5.242613 5.839858 7.099743 5.413442 4.136180 28 C 7.390587 7.855871 9.488038 7.724327 5.998890 29 C 6.607688 7.104670 8.370410 6.690021 5.524619 30 C 7.574729 8.026702 9.489865 7.751299 6.330709 31 C 8.951745 9.348076 10.790317 9.061171 7.743972 32 H 1.093172 2.831022 2.645486 2.154442 2.110751 33 H 2.803134 1.091826 3.480526 4.166651 2.591555 34 H 2.784971 1.089111 2.836121 4.261400 3.156424 35 H 2.175683 4.213892 3.563942 1.090631 2.762523 36 H 2.180696 4.266256 2.720901 1.092649 3.454075 37 H 2.170883 4.725024 4.033437 1.093272 2.723006 38 H 3.238837 2.426487 2.755156 3.806066 3.775417 39 H 3.787156 3.891248 2.134648 3.677905 4.985645 40 H 5.163085 5.107549 3.433474 5.631499 6.486619 41 H 5.653821 5.731981 3.432495 5.422107 7.064818 42 H 5.135854 2.885271 3.971589 6.450533 5.658983 43 H 4.968234 5.524689 7.246768 5.806040 3.512030 44 H 6.536657 4.482071 5.098856 7.350292 7.022416 45 H 6.384868 6.909017 8.651789 6.950551 4.881177 46 H 4.590376 5.244059 6.256855 4.654031 3.728592 47 H 8.329756 8.756360 10.470754 8.698896 6.895255 48 H 7.068123 7.532582 8.616835 7.017772 6.152797 16 17 18 19 20 16 C 0.000000 17 C 2.375883 0.000000 18 C 6.677937 6.870234 0.000000 19 C 1.387703 2.790997 8.039795 0.000000 20 C 2.762282 1.394878 8.205816 2.430364 0.000000 21 C 3.824646 4.349685 6.855337 4.591417 5.042858 22 C 6.701201 7.351448 1.374866 8.053080 8.615772 23 C 2.371313 2.391791 8.694923 1.389649 1.388694 24 C 7.952128 7.850440 1.474338 9.307492 9.221518 25 C 4.972050 4.410498 7.279308 5.656829 5.154935 26 C 9.167832 9.211605 2.517483 10.536906 10.579261 27 C 8.153779 7.633031 2.490908 9.461304 9.008602 28 C 10.364785 10.207713 3.789922 11.727235 11.589278 29 C 9.476041 8.802840 3.773091 10.767174 10.169066 30 C 10.511068 10.032252 4.287214 11.839936 11.410870 31 C 11.858156 11.251514 5.718917 13.173101 12.621158 32 H 2.750484 3.871121 4.322402 3.982848 4.839329 33 H 4.150606 4.513092 3.650839 5.485954 5.770762 34 H 2.900014 4.132053 4.823869 4.176674 5.126325 35 H 4.571822 3.871019 4.128516 5.593872 5.021357 36 H 3.373630 3.036225 5.372159 4.159353 3.877853 37 H 4.551225 4.660788 4.313743 5.515976 5.606200 38 H 4.047357 2.925810 4.969538 5.108210 4.250634 39 H 3.356724 1.083087 6.671964 3.874040 2.149676 40 H 2.155547 3.873929 8.684707 1.082992 3.416328 41 H 3.846011 2.168206 8.978303 3.405494 1.083817 42 H 3.748929 4.831145 7.131239 4.441251 5.401683 43 H 7.622835 8.393085 2.219308 8.962891 9.643552 44 H 5.862663 4.970452 7.982467 6.447477 5.625453 45 H 9.291673 9.602800 2.749713 10.662214 10.943955 46 H 7.394450 6.676533 2.679871 8.657776 8.040889 47 H 11.294596 11.236405 4.664050 12.665448 12.616537 48 H 9.813443 8.882993 4.639858 11.051018 10.217296 21 22 23 24 25 21 C 0.000000 22 C 6.940015 0.000000 23 C 5.126338 8.897549 0.000000 24 C 7.829093 2.544870 9.850720 0.000000 25 C 2.098496 7.726632 5.711923 7.948248 0.000000 26 C 8.877035 3.035531 11.155186 1.407113 9.067756 27 C 7.977162 3.786974 9.813577 1.406565 7.738597 28 C 9.903807 4.421823 12.262313 2.431991 9.878049 29 C 9.102992 4.971245 11.050464 2.432364 8.668616 30 C 10.013115 5.234336 12.222510 2.813043 9.702332 31 C 11.232889 6.642343 13.495511 4.244760 10.769367 32 H 4.989243 4.227624 4.857724 5.705369 6.083951 33 H 3.206501 3.878751 6.150636 4.666614 3.883872 34 H 2.655745 4.670730 5.116763 6.078221 4.152482 35 H 6.452417 4.889273 5.754144 4.937997 6.579879 36 H 6.207434 5.794656 4.346201 6.429327 6.650929 37 H 7.053872 4.629705 5.959772 5.384894 7.646200 38 H 3.704235 5.724762 5.156144 5.649539 3.172691 39 H 4.723012 7.343138 3.376879 7.483458 4.339413 40 H 5.104183 8.546752 2.165157 10.016669 6.404913 41 H 5.822526 9.490380 2.146817 9.898938 5.619151 42 H 1.080738 7.009778 5.209481 8.221904 3.157345 43 H 7.687523 1.079843 9.870398 2.952230 8.542166 44 H 3.143249 8.543712 6.314219 8.509010 1.081154 45 H 9.040682 2.737784 11.398039 2.167582 9.458797 46 H 7.373175 4.053406 8.912040 2.150088 7.028889 47 H 10.756916 5.080131 13.251029 3.414192 10.791053 48 H 9.418402 5.912408 11.202823 3.414754 8.755475 26 27 28 29 30 26 C 0.000000 27 C 2.419043 0.000000 28 C 1.387603 2.794206 0.000000 29 C 2.794350 1.388650 2.431166 0.000000 30 C 2.418786 2.418579 1.406574 1.405312 0.000000 31 C 3.727492 3.728353 2.459437 2.459622 1.431718 32 H 6.831133 6.159700 8.101331 7.541868 8.419829 33 H 5.751286 4.969648 6.850161 6.206230 7.053502 34 H 7.111010 6.530171 8.326929 7.835357 8.654688 35 H 6.278509 4.732884 7.223860 5.923454 7.078403 36 H 7.726490 6.404398 8.791274 7.649961 8.765010 37 H 6.548154 5.585647 7.652654 6.843576 7.788577 38 H 6.977966 5.294836 7.828746 6.367249 7.569133 39 H 8.874152 7.086809 9.762664 8.164134 9.453208 40 H 11.186976 10.279564 12.426309 11.612950 12.629356 41 H 11.281975 9.556605 12.220058 10.640184 11.934666 42 H 9.202079 8.531601 10.309730 9.714134 10.550139 43 H 2.925372 4.330676 4.264590 5.333170 5.312874 44 H 9.625622 8.149053 10.322524 8.955244 10.020291 45 H 1.084451 3.408720 2.132063 3.878701 3.394222 46 H 3.397720 1.083182 3.877339 2.147924 3.402812 47 H 2.148508 3.878598 1.084397 3.413709 2.161824 48 H 3.878868 2.149843 3.413858 1.084524 2.160519 31 32 33 34 35 31 C 0.000000 32 H 9.822979 0.000000 33 H 8.370778 3.258530 0.000000 34 H 10.015139 2.626774 1.778366 0.000000 35 H 8.323647 3.063796 4.285264 4.772413 0.000000 36 H 10.048778 2.501122 4.735458 4.552000 1.775491 37 H 9.102994 2.479088 4.868256 4.902546 1.773789 38 H 8.734665 4.050865 2.617887 3.475140 3.508988 39 H 10.603601 4.332206 4.555483 4.593011 3.573831 40 H 13.989364 4.506362 6.160412 4.656689 6.460894 41 H 13.082680 5.818803 6.625638 6.125708 5.584319 42 H 11.816521 4.953139 3.588919 2.556559 6.884680 43 H 6.650399 5.160806 4.728252 5.461573 5.941559 44 H 10.988489 7.016977 4.780263 5.205040 7.180135 45 H 4.589547 6.864827 5.947371 7.128686 6.743595 46 H 4.604693 5.593542 4.493615 6.030632 3.873524 47 H 2.681464 8.978750 7.732479 9.162364 8.243706 48 H 2.681888 8.068769 6.698913 8.357826 6.136624 36 37 38 39 40 36 H 0.000000 37 H 1.771534 0.000000 38 H 4.013858 4.839618 0.000000 39 H 3.195171 4.736568 2.437537 0.000000 40 H 4.958512 6.157257 6.085728 4.956944 0.000000 41 H 4.549024 6.314955 4.798280 2.500095 4.304215 42 H 6.468449 7.229390 4.532560 5.381774 4.737792 43 H 6.825376 5.583361 6.725635 8.406153 9.388464 44 H 7.341713 8.396484 3.699571 4.735540 7.230663 45 H 8.036389 6.761619 7.502134 9.376835 11.223262 46 H 5.574420 4.970737 4.392858 6.073733 9.528931 47 H 9.776865 8.567672 8.855593 10.818148 13.326308 48 H 7.894983 7.254340 6.452321 8.138066 11.955092 41 42 43 44 45 41 H 0.000000 42 H 6.270625 0.000000 43 H 10.537058 7.685878 0.000000 44 H 5.904863 4.173172 9.360718 0.000000 45 H 11.717590 9.243447 2.261336 10.098903 0.000000 46 H 8.542100 7.991152 4.803799 7.415761 4.302301 47 H 13.269162 11.115579 4.711844 11.241670 2.453856 48 H 10.585025 10.118886 6.354716 8.923140 4.963198 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479360 4.309810 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691350 0.0621631 0.0589685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376085393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000022 0.000010 0.000032 Rot= 1.000000 0.000005 -0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3497 3334. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2411 727. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 5 cycles NFock= 5 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 0.000003491 -0.000008511 -0.000001100 2 9 0.000001671 -0.000002520 -0.000001882 3 9 0.000003565 0.000001011 0.000000951 4 8 0.000003167 0.000003161 0.000002103 5 7 0.000006714 -0.000003283 -0.000003792 6 7 0.000003611 0.000003150 -0.000008379 7 7 -0.000002202 -0.000003906 0.000005843 8 7 -0.000001273 0.000004196 0.000009575 9 7 0.000005863 0.000005137 -0.000002623 10 6 0.000000009 0.000005448 -0.000005803 11 6 0.000000211 -0.000002697 0.000000875 12 6 -0.000001024 0.000000426 0.000006728 13 6 -0.000000445 -0.000001320 0.000007934 14 6 0.000000446 0.000002529 -0.000001161 15 6 -0.000003443 -0.000000306 0.000001842 16 6 -0.000002721 -0.000000848 -0.000003971 17 6 -0.000001287 0.000000323 -0.000001167 18 6 -0.000000829 -0.000007920 -0.000004155 19 6 0.000006642 -0.000000923 0.000004032 20 6 0.000002549 0.000002402 -0.000000362 21 6 -0.000006695 -0.000002007 0.000002784 22 6 -0.000000727 0.000004902 -0.000000409 23 6 -0.000008062 -0.000000389 -0.000003549 24 6 -0.000000803 0.000000055 -0.000000896 25 6 -0.000000442 -0.000000935 0.000003040 26 6 -0.000001121 -0.000002533 0.000002844 27 6 0.000000546 0.000001448 0.000000061 28 6 0.000006818 0.000001086 0.000000249 29 6 -0.000001603 0.000003722 -0.000004862 30 6 0.000000391 0.000001452 -0.000000155 31 6 -0.000009399 -0.000001145 0.000003815 32 1 -0.000001378 0.000000286 -0.000003817 33 1 -0.000000158 -0.000002971 0.000001228 34 1 0.000002428 -0.000002133 0.000000590 35 1 0.000000370 0.000001316 -0.000003278 36 1 0.000000442 0.000001885 -0.000001525 37 1 0.000000247 0.000001345 -0.000002859 38 1 -0.000001282 -0.000001362 0.000001958 39 1 -0.000002158 0.000001849 0.000000054 40 1 -0.000000899 -0.000001726 -0.000001398 41 1 -0.000000460 0.000002690 0.000000114 42 1 0.000001165 -0.000003805 0.000001625 43 1 -0.000001628 -0.000002576 -0.000001111 44 1 -0.000000133 0.000000316 0.000005503 45 1 0.000001157 -0.000000567 -0.000004427 46 1 -0.000000013 0.000001828 -0.000000364 47 1 -0.000000799 -0.000000522 -0.000001798 48 1 -0.000000519 0.000002940 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009575 RMS 0.000003225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007105 RMS 0.000001519 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.46D-09 DEPred=-7.05D-09 R= 6.33D-01 Trust test= 6.33D-01 RLast= 9.44D-04 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00240 0.00329 0.00416 0.00583 Eigenvalues --- 0.00723 0.00962 0.01244 0.01345 0.01462 Eigenvalues --- 0.01739 0.01765 0.01854 0.01999 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02116 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02189 Eigenvalues --- 0.02197 0.02227 0.02234 0.02241 0.02340 Eigenvalues --- 0.02418 0.02442 0.02567 0.02901 0.03762 Eigenvalues --- 0.04788 0.04956 0.05100 0.05358 0.05517 Eigenvalues --- 0.05624 0.05807 0.05864 0.06246 0.06872 Eigenvalues --- 0.07619 0.08204 0.08257 0.09396 0.12804 Eigenvalues --- 0.14550 0.15186 0.15979 0.15998 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16027 0.16113 0.16152 0.16313 0.17227 Eigenvalues --- 0.17812 0.18904 0.19091 0.20379 0.21970 Eigenvalues --- 0.22392 0.22730 0.23396 0.23813 0.23891 Eigenvalues --- 0.24285 0.24441 0.24926 0.24997 0.25037 Eigenvalues --- 0.25164 0.25416 0.25669 0.25762 0.26342 Eigenvalues --- 0.26656 0.27348 0.28333 0.28722 0.30310 Eigenvalues --- 0.31136 0.31802 0.33227 0.34057 0.34427 Eigenvalues --- 0.34526 0.34635 0.34678 0.34789 0.35054 Eigenvalues --- 0.35266 0.35436 0.35449 0.35532 0.35628 Eigenvalues --- 0.35648 0.35656 0.35702 0.35928 0.36131 Eigenvalues --- 0.36423 0.40862 0.41136 0.41155 0.41438 Eigenvalues --- 0.42023 0.42501 0.43783 0.44428 0.45129 Eigenvalues --- 0.45667 0.46146 0.46519 0.46967 0.47102 Eigenvalues --- 0.47501 0.47829 0.48125 0.49411 0.51202 Eigenvalues --- 0.51303 0.52952 0.54163 0.54740 0.60232 Eigenvalues --- 0.62328 0.65140 1.26400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.21514313D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94325 0.16739 -0.21812 0.10747 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013181 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54881 -0.00000 -0.00000 -0.00000 -0.00001 2.54880 R5 2.67449 -0.00000 -0.00000 0.00000 -0.00000 2.67449 R6 1.84878 -0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57510 -0.00001 -0.00001 -0.00000 -0.00001 2.57509 R8 2.75569 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54618 0.00000 0.00000 0.00000 0.00001 2.54619 R10 2.45578 0.00001 0.00000 0.00001 0.00001 2.45579 R11 2.61714 0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56801 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00001 0.00000 0.00000 0.00000 2.20030 R16 2.97125 -0.00000 0.00000 -0.00001 -0.00000 2.97125 R17 2.93940 0.00000 -0.00000 -0.00000 -0.00000 2.93940 R18 2.91497 0.00000 -0.00000 0.00001 0.00001 2.91497 R19 2.90995 -0.00000 -0.00000 -0.00000 -0.00001 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64262 -0.00000 0.00000 -0.00000 -0.00000 2.64262 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06099 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62238 -0.00000 -0.00000 -0.00000 -0.00001 2.62237 R30 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 -0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 -0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00001 0.00001 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.65906 0.00000 -0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R44 2.04932 -0.00000 -0.00000 -0.00001 -0.00001 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 -0.00000 -0.00001 -0.00001 2.70555 A1 1.55745 -0.00000 -0.00000 -0.00000 -0.00000 1.55745 A2 1.87648 -0.00000 -0.00001 -0.00001 -0.00001 1.87647 A3 2.10093 0.00000 0.00000 0.00001 0.00001 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 -0.00000 -0.00001 2.27564 A6 1.96315 -0.00000 -0.00000 -0.00001 -0.00001 1.96313 A7 1.79257 0.00000 -0.00000 0.00001 0.00001 1.79258 A8 1.79282 -0.00000 -0.00001 0.00000 -0.00000 1.79282 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87050 A10 1.90413 -0.00000 -0.00000 0.00001 0.00000 1.90414 A11 1.93077 0.00000 -0.00001 0.00003 0.00002 1.93080 A12 1.91942 -0.00000 0.00001 -0.00003 -0.00002 1.91940 A13 1.90981 -0.00000 -0.00000 -0.00001 -0.00001 1.90980 A14 1.92836 0.00000 0.00000 -0.00000 0.00000 1.92836 A15 1.94494 0.00000 -0.00000 0.00001 0.00001 1.94494 A16 1.97918 -0.00000 0.00000 -0.00001 -0.00001 1.97917 A17 1.85197 -0.00000 -0.00000 -0.00001 -0.00001 1.85196 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86933 0.00000 0.00000 0.00002 0.00002 1.86935 A21 1.95465 -0.00000 -0.00001 -0.00000 -0.00001 1.95464 A22 1.88949 0.00000 0.00000 0.00001 0.00001 1.88950 A23 1.87330 0.00000 0.00000 0.00001 0.00001 1.87331 A24 1.89633 -0.00000 0.00000 -0.00001 -0.00001 1.89632 A25 1.94209 0.00000 0.00000 0.00000 0.00001 1.94210 A26 1.90689 -0.00000 0.00000 -0.00001 -0.00001 1.90688 A27 2.14605 -0.00000 0.00001 -0.00001 -0.00000 2.14604 A28 2.10954 0.00000 -0.00001 0.00001 0.00001 2.10954 A29 2.02759 -0.00000 -0.00000 -0.00000 -0.00000 2.02759 A30 1.92751 0.00000 0.00000 0.00001 0.00001 1.92752 A31 1.93235 -0.00000 -0.00000 -0.00000 -0.00001 1.93234 A32 1.91818 -0.00000 -0.00000 -0.00001 -0.00001 1.91817 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 -0.00000 -0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 -0.00000 0.00000 0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00001 0.00001 1.97862 A37 2.10661 0.00000 0.00000 0.00000 0.00001 2.10662 A38 2.19736 -0.00000 -0.00001 -0.00001 -0.00001 2.19734 A39 2.08120 -0.00000 0.00000 -0.00001 -0.00001 2.08120 A40 2.04048 0.00000 -0.00000 0.00001 0.00000 2.04048 A41 2.16150 0.00000 -0.00000 0.00000 0.00000 2.16150 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05868 0.00000 0.00000 0.00001 0.00001 2.05868 A44 2.09118 -0.00000 -0.00000 -0.00001 -0.00001 2.09117 A45 1.99838 0.00000 0.00000 0.00000 0.00001 1.99839 A46 2.07665 -0.00000 0.00000 -0.00000 0.00000 2.07665 A47 2.20815 -0.00000 -0.00000 -0.00000 -0.00001 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11174 0.00000 0.00000 0.00001 0.00001 2.11175 A50 2.12495 -0.00000 -0.00000 -0.00001 -0.00001 2.12494 A51 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 A52 2.12095 -0.00000 0.00000 -0.00000 -0.00000 2.12095 A53 2.09463 0.00000 -0.00000 0.00000 0.00000 2.09463 A54 1.92952 0.00000 0.00000 -0.00000 0.00000 1.92953 A55 2.14371 -0.00000 -0.00000 -0.00001 -0.00001 2.14370 A56 2.20994 0.00000 0.00000 0.00001 0.00001 2.20995 A57 1.92716 0.00000 -0.00000 0.00000 0.00000 1.92716 A58 2.10438 -0.00000 0.00000 -0.00001 -0.00001 2.10437 A59 2.25164 0.00000 -0.00000 0.00001 0.00001 2.25165 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12985 -0.00000 -0.00000 -0.00000 -0.00001 2.12985 A63 2.12515 0.00000 -0.00000 0.00000 0.00000 2.12515 A64 2.08850 -0.00000 0.00000 -0.00001 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00001 -0.00001 -0.00000 2.00340 A67 2.12309 -0.00000 -0.00000 0.00000 -0.00000 2.12309 A68 2.15668 -0.00000 -0.00000 0.00001 0.00000 2.15669 A69 2.11123 -0.00000 -0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 0.00000 -0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 0.00000 2.07131 A72 2.11115 0.00000 -0.00000 0.00000 0.00000 2.11115 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-3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 0.00000 -0.00001 0.00000 -0.00001 3.13894 D120 -0.00196 -0.00000 -0.00001 0.00000 -0.00001 -0.00196 D121 0.00091 -0.00000 0.00001 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D124 -0.00070 0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000777 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-2.256839D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761276 -1.785234 2.572975 2 9 0 -3.575892 -1.125921 1.748616 3 9 0 -7.051447 -1.124960 -1.410929 4 8 0 -0.882159 0.266354 -1.285376 5 7 0 -2.115517 2.064131 0.705409 6 7 0 1.549881 -1.023409 0.242608 7 7 0 -1.794271 2.768324 -0.416113 8 7 0 -3.442020 3.817378 0.725951 9 7 0 8.661409 1.011497 -1.651879 10 6 0 -1.571924 -0.220293 -0.149412 11 6 0 -0.893989 -1.579041 0.258504 12 6 0 -1.436380 0.809721 1.008242 13 6 0 -3.058015 -0.467640 -0.480732 14 6 0 -0.817081 -2.549992 -0.934204 15 6 0 0.478243 -1.405693 0.870523 16 6 0 -3.986869 -0.903991 0.469209 17 6 0 -3.548317 -0.266515 -1.777145 18 6 0 2.663812 -0.995075 1.065036 19 6 0 -5.327202 -1.132271 0.191530 20 6 0 -4.886106 -0.481841 -2.108263 21 6 0 -3.098524 2.706318 1.366271 22 6 0 2.423513 -1.377033 2.363737 23 6 0 -5.753578 -0.911297 -1.112506 24 6 0 3.958262 -0.571920 0.500222 25 6 0 -2.620883 3.804808 -0.356768 26 6 0 5.141455 -0.594534 1.261481 27 6 0 4.024881 -0.131096 -0.833818 28 6 0 6.350333 -0.188808 0.714265 29 6 0 5.229203 0.276567 -1.392178 30 6 0 6.403500 0.251298 -0.620625 31 6 0 7.648622 0.670422 -1.189670 32 1 0 -1.535285 -2.019450 1.026489 33 1 0 -0.376922 1.023096 1.163503 34 1 0 -1.864294 0.423984 1.932502 35 1 0 -0.165973 -2.147878 -1.711276 36 1 0 -1.809400 -2.719969 -1.358810 37 1 0 -0.415404 -3.512206 -0.605509 38 1 0 -1.066870 1.224650 -1.353806 39 1 0 -2.851024 0.060687 -2.538589 40 1 0 -6.007400 -1.468605 0.964241 41 1 0 -5.253227 -0.322716 -3.115517 42 1 0 -3.519613 2.338952 2.291322 43 1 0 3.112697 -1.438404 3.192783 44 1 0 -2.623517 4.572535 -1.118005 45 1 0 5.124521 -0.935689 2.290731 46 1 0 3.116951 -0.111940 -1.424224 47 1 0 7.255024 -0.211907 1.311689 48 1 0 5.267115 0.615420 -2.421708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463774 0.000000 3 F 8.794662 4.697043 0.000000 4 O 4.668700 4.289491 6.325475 0.000000 5 N 5.155710 3.660248 6.246007 2.952355 0.000000 6 N 2.575439 5.343418 8.759415 3.148499 4.814793 7 N 6.016673 4.798476 6.617040 2.801324 1.362680 8 N 7.243511 5.049750 6.482355 4.817478 2.198615 9 N 9.385265 12.879575 15.859267 9.579627 11.081831 10 C 3.912065 2.904920 5.695175 1.415279 2.498961 11 C 2.852927 3.101347 6.395896 2.406073 3.868405 12 C 3.743243 2.978654 6.412828 2.421382 1.458245 13 C 5.064402 2.381496 4.152690 2.433218 2.950440 14 C 3.921272 4.103235 6.412901 2.838901 5.066005 15 C 1.767060 4.157563 7.872742 3.048661 4.335266 16 C 5.267570 1.361998 3.602136 3.753331 3.516745 17 C 6.308933 3.629095 3.625322 2.763003 3.694306 18 C 2.553013 6.278400 10.026641 4.437291 5.685953 19 C 6.570176 2.343426 2.353921 4.888334 4.560262 20 C 7.450217 4.123956 2.364018 4.155542 4.698392 21 C 6.043858 3.880738 6.165804 4.230476 1.347385 22 C 1.724367 6.036082 10.202279 5.190781 5.932491 23 C 7.535904 3.601999 1.348767 5.014725 5.039194 24 C 3.998644 7.656950 11.188031 5.226924 6.624323 25 C 7.160374 5.445804 6.711466 4.050448 2.100850 26 C 4.724801 8.747102 12.493598 6.596327 7.748635 27 C 4.999353 8.088905 11.135792 4.943775 6.700203 28 C 6.102535 10.023872 13.601491 7.517625 8.760504 29 C 6.319480 9.453108 12.360380 6.112303 7.844753 30 C 6.795678 10.348830 13.548220 7.315938 8.810129 31 C 8.223338 11.740958 14.810955 8.540882 10.043513 32 H 2.778609 2.341781 6.096652 3.316051 4.137076 33 H 3.341979 3.897953 7.469346 2.612457 2.077574 34 H 3.490626 2.316374 6.362729 3.368111 2.063723 35 H 4.398421 4.964151 6.967519 2.553983 5.232792 36 H 4.789681 3.913768 5.479583 3.127825 5.219418 37 H 3.803915 4.607053 7.098219 3.867505 5.975318 38 H 5.274573 4.630917 6.429548 0.978331 2.458608 39 H 6.525659 4.507061 4.507874 2.342920 3.883076 40 H 6.964428 2.577773 2.617165 5.859945 5.262507 41 H 8.406672 5.207531 2.604383 4.775212 5.490149 42 H 5.950987 3.507570 6.178932 4.903528 2.135915 43 H 2.456346 6.849853 11.162537 6.238508 6.766757 44 H 8.093292 6.449568 7.221760 4.647960 3.142449 45 H 4.454133 8.719361 12.727620 7.093212 7.995644 46 H 4.932212 7.475909 10.218743 4.019361 6.053870 47 H 6.799630 10.878192 14.591828 8.554954 9.662037 48 H 7.142310 9.930893 12.481890 6.263120 8.147446 6 7 8 9 10 6 N 0.000000 7 N 5.098481 0.000000 8 N 6.970360 2.262720 0.000000 9 N 7.635689 10.674025 12.649903 0.000000 10 C 3.247206 3.008720 4.535009 10.416133 0.000000 11 C 2.506288 4.490567 5.986009 10.082960 1.572319 12 C 3.586686 2.448060 3.626056 10.444247 1.555463 13 C 4.697320 3.474577 4.468212 11.870313 1.542537 14 C 3.052516 5.432109 7.084478 10.150913 2.571611 15 C 1.299548 4.923634 6.532215 8.897726 2.578493 16 C 5.542672 4.367742 4.759632 12.967152 2.584974 17 C 5.535695 3.760230 4.791134 12.277069 2.560816 18 C 1.384930 6.019259 7.781765 6.883250 4.473995 19 C 6.878135 5.297686 5.323396 14.271480 3.879440 20 C 6.873268 4.794411 5.348031 13.637210 3.858665 21 C 6.064746 2.209483 1.327574 12.258779 3.632197 22 C 2.321092 6.534619 8.004294 7.793690 4.859782 23 C 7.428958 5.449833 5.575266 14.552660 4.346408 24 C 2.463839 6.714800 8.607036 5.409098 5.579304 25 C 6.408292 1.327067 1.358935 11.694871 4.164703 26 C 3.757850 7.888437 9.665806 4.843252 6.870236 27 C 2.842629 6.514879 8.589408 4.844805 5.639202 28 C 4.895238 8.738248 10.580163 3.518586 7.969260 29 C 4.230824 7.516032 9.602808 3.519603 6.931570 30 C 5.091921 8.577919 10.557673 2.596063 8.003239 31 C 6.489617 9.704010 11.686543 1.164348 9.321695 32 H 3.335389 5.007091 6.147725 10.969634 2.149663 33 H 2.957837 2.747705 4.170646 9.466676 2.167439 34 H 4.075203 3.319160 3.931934 11.134783 2.198850 35 H 2.833064 5.338337 7.228889 9.375919 2.851614 36 H 4.089942 5.568686 7.053267 11.119693 2.787009 37 H 3.282646 6.432900 8.040895 10.195456 3.518843 38 H 3.801275 1.947128 4.085213 9.735178 1.947692 39 H 5.317734 3.599017 5.011908 11.585613 2.724557 40 H 7.604700 6.132487 5.880440 15.105263 4.740459 41 H 7.619072 5.367092 5.931080 14.054873 4.728663 42 H 6.418915 3.239038 2.154565 12.871995 4.037376 43 H 3.364245 7.402636 8.756302 7.762794 5.882154 44 H 7.112180 2.106057 2.154154 11.845487 5.001521 45 H 4.120746 8.301591 9.920979 5.643163 7.162993 46 H 2.462684 5.782068 7.942474 5.661709 4.860292 47 H 5.860898 9.682811 11.445741 3.501053 8.947062 48 H 4.858206 7.649875 9.798435 3.502962 7.254944 11 12 13 14 15 11 C 0.000000 12 C 2.561734 0.000000 13 C 2.542576 2.545270 0.000000 14 C 1.539875 3.929924 3.092509 0.000000 15 C 1.512494 2.931349 3.900123 2.498865 0.000000 16 C 3.172696 3.119673 1.398413 3.837505 4.511096 17 C 3.593334 3.657450 1.400547 3.658479 4.951874 18 C 3.694517 4.480188 5.950369 4.304805 2.232298 19 C 4.456172 4.424574 2.458227 4.859877 5.851409 20 C 4.768903 4.825075 2.447646 4.713027 6.205071 21 C 4.944838 2.547152 3.672475 6.174623 5.472445 22 C 3.934289 4.638753 6.242207 4.770084 2.452464 23 C 5.093246 5.108588 2.803931 5.204432 6.558386 24 C 4.961558 5.591885 7.085287 5.364164 3.597614 25 C 5.687403 3.498120 4.296541 6.631035 6.185478 26 C 6.196918 6.730822 8.383479 6.644472 4.749354 27 C 5.242613 5.839837 7.099672 5.413477 4.136183 28 C 7.390579 7.855978 9.488034 7.724278 5.998889 29 C 6.607685 7.104665 8.370338 6.690047 5.524620 30 C 7.574717 8.026753 9.489821 7.751280 6.330703 31 C 8.951731 9.348127 10.790267 9.061151 7.743964 32 H 1.093171 2.830959 2.645476 2.154440 2.110763 33 H 2.803123 1.091826 3.480526 4.166662 2.591555 34 H 2.784937 1.089109 2.836135 4.261361 3.156422 35 H 2.175688 4.213918 3.563895 1.090632 2.762525 36 H 2.180688 4.266239 2.720854 1.092648 3.454065 37 H 2.170873 4.725002 4.033404 1.093271 2.722990 38 H 3.238844 2.426515 2.755134 3.806098 3.775409 39 H 3.787139 3.891309 2.134654 3.677856 4.985613 40 H 5.163065 5.107537 3.433475 5.631421 6.486626 41 H 5.653789 5.732026 3.432498 5.422017 7.064779 42 H 5.135846 2.885255 3.971689 6.450540 5.658965 43 H 4.968229 5.524526 7.246709 5.806101 3.512023 44 H 6.536660 4.482074 5.098849 7.350332 7.022418 45 H 6.384850 6.909172 8.651820 6.950455 4.881167 46 H 4.590381 5.243965 6.256749 4.654120 3.728598 47 H 8.329746 8.756501 10.470767 8.698825 6.895253 48 H 7.068125 7.532540 8.616740 7.017830 6.152802 16 17 18 19 20 16 C 0.000000 17 C 2.375881 0.000000 18 C 6.677938 6.870177 0.000000 19 C 1.387700 2.790994 8.039785 0.000000 20 C 2.762281 1.394878 8.205760 2.430364 0.000000 21 C 3.824684 4.349841 6.855331 4.591492 5.043034 22 C 6.701193 7.351387 1.374867 8.053072 8.615722 23 C 2.371315 2.391791 8.694893 1.389653 1.388694 24 C 7.952128 7.850376 1.474339 9.307477 9.221450 25 C 4.972016 4.410587 7.279313 5.656814 5.155030 26 C 9.167865 9.211568 2.517486 10.536923 10.579218 27 C 8.153734 7.632924 2.490906 9.461245 9.008491 28 C 10.364810 10.207666 3.789927 11.727242 11.589223 29 C 9.475993 8.802726 3.773090 10.767109 10.168944 30 C 10.511051 10.032165 4.287209 11.839900 11.410774 31 C 11.858132 11.251419 5.718908 13.173057 12.621051 32 H 2.750468 3.871104 4.322412 3.982823 4.839309 33 H 4.150593 4.513120 3.650860 5.485947 5.770790 34 H 2.900012 4.132094 4.823896 4.176679 5.126367 35 H 4.571763 3.870932 4.128504 5.593784 5.021248 36 H 3.373544 3.036161 5.372143 4.159239 3.877759 37 H 4.551172 4.660728 4.313727 5.515897 5.606118 38 H 4.047331 2.925810 4.969503 5.108187 4.250633 39 H 3.356724 1.083086 6.671894 3.874036 2.149668 40 H 2.155549 3.873926 8.684717 1.082992 3.416326 41 H 3.846011 2.168206 8.978229 3.405497 1.083817 42 H 3.749013 4.831325 7.131217 4.441385 5.401899 43 H 7.622813 8.393010 2.219312 8.962876 9.643492 44 H 5.862619 4.970525 7.982468 6.447450 5.625534 45 H 9.291737 9.602787 2.749717 10.662261 10.943938 46 H 7.394369 6.676395 2.679866 8.657682 8.040750 47 H 11.294641 11.236372 4.664056 12.665475 12.616496 48 H 9.813370 8.882855 4.639856 11.050928 10.217149 21 22 23 24 25 21 C 0.000000 22 C 6.939854 0.000000 23 C 5.126479 8.897526 0.000000 24 C 7.829119 2.544867 9.850680 0.000000 25 C 2.098496 7.726483 5.711967 7.948290 0.000000 26 C 8.877153 3.035536 11.155173 1.407115 9.067901 27 C 7.977105 3.786964 9.813492 1.406565 7.738546 28 C 9.903927 4.421827 12.262290 2.431994 9.878198 29 C 9.102953 4.971236 11.050371 2.432365 8.668587 30 C 10.013158 5.234327 12.222443 2.813036 9.702398 31 C 11.232936 6.642329 13.495434 4.244750 10.769439 32 H 4.989194 4.227648 4.857705 5.705380 6.083906 33 H 3.206472 3.878610 6.150652 4.666673 3.883877 34 H 2.655746 4.670644 5.116794 6.078273 4.152487 35 H 6.452470 4.889312 5.754041 4.937984 6.579950 36 H 6.207455 5.794686 4.346090 6.429311 6.650963 37 H 7.053871 4.629777 5.959687 5.384875 7.646222 38 H 3.704292 5.724653 5.156135 5.649516 3.172736 39 H 4.723193 7.343063 3.376875 7.483378 4.339557 40 H 5.104231 8.546769 2.165154 10.016675 6.404877 41 H 5.822733 9.490318 2.146819 9.898848 5.619287 42 H 1.080737 7.009602 5.209680 8.221911 3.157345 43 H 7.687270 1.079842 9.870369 2.952229 8.541927 44 H 3.143250 8.543558 6.314248 8.509047 1.081153 45 H 9.040869 2.737802 11.398055 2.167582 9.459009 46 H 7.373030 4.053389 8.911926 2.150088 7.028735 47 H 10.757089 5.080140 13.251022 3.414195 10.791260 48 H 9.418310 5.912396 11.202703 3.414754 8.755381 26 27 28 29 30 26 C 0.000000 27 C 2.419048 0.000000 28 C 1.387604 2.794212 0.000000 29 C 2.794356 1.388649 2.431175 0.000000 30 C 2.418784 2.418575 1.406575 1.405314 0.000000 31 C 3.727485 3.728346 2.459431 2.459618 1.431715 32 H 6.831139 6.159713 8.101340 7.541879 8.419833 33 H 5.751418 4.969640 6.850292 6.206243 7.053574 34 H 7.111130 6.530162 8.327047 7.835364 8.654750 35 H 6.278452 4.732927 7.223811 5.923485 7.078385 36 H 7.726434 6.404429 8.791227 7.649985 8.764991 37 H 6.548064 5.585711 7.652580 6.843628 7.788559 38 H 6.977998 5.294748 7.828773 6.367171 7.569108 39 H 8.874096 7.086685 9.762597 8.164002 9.453102 40 H 11.187016 10.279524 12.426341 11.612906 12.629343 41 H 11.281906 9.556472 12.219974 10.640036 11.934540 42 H 9.202173 8.531531 10.309826 9.714081 10.550161 43 H 2.925389 4.330663 4.264601 5.333159 5.312867 44 H 9.625764 8.148993 10.322674 8.955206 10.020354 45 H 1.084448 3.408722 2.132062 3.878704 3.394218 46 H 3.397724 1.083182 3.877345 2.147922 3.402810 47 H 2.148511 3.878602 1.084396 3.413716 2.161826 48 H 3.878874 2.149844 3.413865 1.084523 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822979 0.000000 33 H 8.370852 3.258476 0.000000 34 H 10.015201 2.626686 1.778361 0.000000 35 H 8.323628 3.063799 4.285316 4.772409 0.000000 36 H 10.048758 2.501103 4.735461 4.551944 1.775492 37 H 9.102975 2.479087 4.868249 4.902487 1.773790 38 H 8.734639 4.050852 2.617918 3.475165 3.509037 39 H 10.603487 4.332196 4.555535 4.593068 3.573752 40 H 13.989343 4.506343 6.160403 4.656689 6.460811 41 H 13.082542 5.818781 6.625674 6.125759 5.584197 42 H 11.816546 4.953083 3.588865 2.556547 6.884717 43 H 6.650387 5.160831 4.728044 5.461432 5.941618 44 H 10.988560 7.016934 4.780270 5.205044 7.180212 45 H 4.589539 6.864828 5.947551 7.128855 6.743500 46 H 4.604688 5.593558 4.493527 6.030558 3.873633 47 H 2.681459 8.978757 7.732645 9.162518 8.243634 48 H 2.681887 8.068782 6.698888 8.357798 6.136691 36 37 38 39 40 36 H 0.000000 37 H 1.771533 0.000000 38 H 4.013900 4.839645 0.000000 39 H 3.195138 4.736519 2.437566 0.000000 40 H 4.958395 6.157178 6.085705 4.956940 0.000000 41 H 4.548932 6.314865 4.798286 2.500084 4.304214 42 H 6.468460 7.229370 4.532612 5.381964 4.737903 43 H 6.825427 5.583473 6.725482 8.406061 9.388476 44 H 7.341756 8.396514 3.699606 4.735672 7.230614 45 H 8.036297 6.761466 7.502202 9.376802 11.223335 46 H 5.574498 4.970879 4.392697 6.073577 9.528856 47 H 9.776795 8.567561 8.855647 10.818095 13.326362 48 H 7.895039 7.254440 6.452205 8.137910 11.955020 41 42 43 44 45 41 H 0.000000 42 H 6.270869 0.000000 43 H 10.536986 7.685609 0.000000 44 H 5.904990 4.173175 9.360471 0.000000 45 H 11.717547 9.243610 2.261384 10.099114 0.000000 46 H 8.541942 7.991003 4.803777 7.415594 4.302301 47 H 13.269091 11.115726 4.711866 11.241880 2.453860 48 H 10.584851 10.118784 6.354700 8.923031 4.963200 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.479361 4.309815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691316 0.0621630 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8400825496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000002 0.000008 -0.000010 Rot= 1.000000 0.000003 0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2144 1094. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2240 2216. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 5 cycles NFock= 5 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 0.000001308 -0.000000701 -0.000000708 2 9 0.000000224 -0.000002558 -0.000000277 3 9 0.000001616 0.000000934 0.000000386 4 8 -0.000001399 0.000001382 0.000001996 5 7 0.000002563 0.000000529 0.000000091 6 7 0.000001185 -0.000000276 -0.000003884 7 7 -0.000000994 -0.000002674 0.000003160 8 7 -0.000002954 -0.000000497 0.000006385 9 7 0.000001761 0.000003522 -0.000001132 10 6 0.000000480 0.000002145 -0.000002279 11 6 0.000001411 -0.000003516 -0.000001600 12 6 -0.000000854 0.000000252 0.000002558 13 6 0.000000918 -0.000000559 0.000002834 14 6 -0.000000124 0.000001862 -0.000001492 15 6 -0.000002104 -0.000001953 -0.000001179 16 6 -0.000000517 -0.000000975 -0.000002888 17 6 -0.000000026 0.000001196 0.000000320 18 6 -0.000000065 0.000001707 -0.000000352 19 6 0.000002206 -0.000000842 0.000001010 20 6 0.000001277 0.000001973 -0.000000191 21 6 -0.000002661 -0.000000513 0.000003337 22 6 0.000001435 -0.000004043 -0.000002926 23 6 -0.000003777 -0.000000387 -0.000000796 24 6 -0.000000369 0.000000130 -0.000000847 25 6 0.000001899 -0.000000959 0.000005932 26 6 -0.000001180 -0.000001527 -0.000000211 27 6 0.000000212 0.000000891 0.000000565 28 6 0.000002956 0.000000793 -0.000001340 29 6 -0.000000559 0.000002680 -0.000002211 30 6 -0.000000142 0.000001289 -0.000000157 31 6 -0.000002779 0.000001544 0.000001350 32 1 -0.000000080 -0.000000938 -0.000002716 33 1 -0.000000042 -0.000001756 0.000000998 34 1 0.000001354 -0.000001609 0.000000642 35 1 0.000000127 0.000001522 -0.000002586 36 1 0.000000116 0.000001273 -0.000002496 37 1 0.000000524 0.000000610 -0.000003511 38 1 -0.000001162 0.000000069 0.000001842 39 1 -0.000000796 0.000002582 0.000000101 40 1 -0.000000124 -0.000001747 -0.000000996 41 1 -0.000000313 0.000002655 0.000000450 42 1 0.000000488 -0.000003240 0.000002793 43 1 -0.000000069 -0.000003821 -0.000001726 44 1 -0.000000641 0.000000436 0.000005537 45 1 0.000000567 -0.000001478 -0.000002432 46 1 -0.000000353 0.000001911 -0.000000410 47 1 -0.000000262 -0.000000435 -0.000001567 48 1 -0.000000280 0.000003117 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006385 RMS 0.000001901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003178 RMS 0.000000706 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.99D-09 DEPred=-2.26D-09 R= 8.81D-01 Trust test= 8.81D-01 RLast= 7.36D-04 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00241 0.00318 0.00429 0.00574 Eigenvalues --- 0.00698 0.00962 0.01248 0.01365 0.01466 Eigenvalues --- 0.01740 0.01758 0.01864 0.01999 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02234 0.02245 0.02388 Eigenvalues --- 0.02421 0.02445 0.02888 0.03171 0.03767 Eigenvalues --- 0.04747 0.04869 0.05132 0.05429 0.05514 Eigenvalues --- 0.05624 0.05819 0.05881 0.06274 0.06954 Eigenvalues --- 0.07839 0.08230 0.08291 0.09405 0.12702 Eigenvalues --- 0.14666 0.15188 0.15928 0.15982 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16016 0.16084 0.16119 0.16213 0.17241 Eigenvalues --- 0.17975 0.19036 0.19753 0.20323 0.21969 Eigenvalues --- 0.22403 0.22733 0.23187 0.23876 0.23964 Eigenvalues --- 0.24117 0.24394 0.24849 0.24992 0.25002 Eigenvalues --- 0.25120 0.25437 0.25748 0.25828 0.26270 Eigenvalues --- 0.26713 0.27598 0.28384 0.28968 0.30594 Eigenvalues --- 0.31147 0.31889 0.33220 0.34098 0.34435 Eigenvalues --- 0.34535 0.34643 0.34685 0.34798 0.35110 Eigenvalues --- 0.35216 0.35436 0.35452 0.35532 0.35543 Eigenvalues --- 0.35630 0.35668 0.35736 0.35917 0.36129 Eigenvalues --- 0.36288 0.40738 0.41059 0.41165 0.41783 Eigenvalues --- 0.41961 0.42547 0.43897 0.44465 0.45085 Eigenvalues --- 0.45708 0.46130 0.46481 0.46849 0.47107 Eigenvalues --- 0.47321 0.47797 0.48393 0.49411 0.50904 Eigenvalues --- 0.51303 0.53084 0.53822 0.54735 0.59747 Eigenvalues --- 0.62454 0.63460 1.25745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.25183941D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92907 0.09313 -0.02221 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54880 -0.00000 0.00000 -0.00001 -0.00000 2.54880 R5 2.67449 -0.00000 0.00000 -0.00001 -0.00001 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57509 -0.00000 0.00000 -0.00001 -0.00001 2.57509 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 -0.00000 0.00000 0.00000 2.45579 R11 2.61714 0.00000 -0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 -0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97125 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93940 R18 2.91497 -0.00000 -0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64262 -0.00000 0.00000 -0.00000 -0.00000 2.64262 R25 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R31 2.04674 0.00000 0.00000 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-3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000475 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-4.234531D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761301 -1.785126 2.573027 2 9 0 -3.575974 -1.125944 1.748574 3 9 0 -7.051371 -1.125009 -1.411142 4 8 0 -0.882123 0.266424 -1.285275 5 7 0 -2.115591 2.064137 0.705498 6 7 0 1.549887 -1.023389 0.242624 7 7 0 -1.794342 2.768346 -0.416008 8 7 0 -3.442111 3.817372 0.726064 9 7 0 8.661423 1.011355 -1.652012 10 6 0 -1.571924 -0.220256 -0.149351 11 6 0 -0.893984 -1.579006 0.258562 12 6 0 -1.436434 0.809739 1.008329 13 6 0 -3.057997 -0.467623 -0.480738 14 6 0 -0.817091 -2.549962 -0.934141 15 6 0 0.478254 -1.405653 0.870563 16 6 0 -3.986890 -0.904006 0.469149 17 6 0 -3.548239 -0.266495 -1.777173 18 6 0 2.663828 -0.995043 1.065039 19 6 0 -5.327204 -1.132308 0.191400 20 6 0 -4.886006 -0.481844 -2.108362 21 6 0 -3.098624 2.706294 1.366356 22 6 0 2.423546 -1.376983 2.363748 23 6 0 -5.753522 -0.911328 -1.112655 24 6 0 3.958278 -0.571919 0.500199 25 6 0 -2.620946 3.804835 -0.356637 26 6 0 5.141466 -0.594445 1.261470 27 6 0 4.024901 -0.131216 -0.833881 28 6 0 6.350345 -0.188755 0.714224 29 6 0 5.229221 0.276411 -1.392272 30 6 0 6.403513 0.251227 -0.620707 31 6 0 7.648634 0.670313 -1.189780 32 1 0 -1.535279 -2.019408 1.026551 33 1 0 -0.376984 1.023133 1.163616 34 1 0 -1.864355 0.423978 1.932573 35 1 0 -0.165994 -2.147855 -1.711227 36 1 0 -1.809416 -2.719943 -1.358730 37 1 0 -0.415409 -3.512173 -0.605443 38 1 0 -1.066877 1.224711 -1.353704 39 1 0 -2.850918 0.060730 -2.538582 40 1 0 -6.007439 -1.468661 0.964071 41 1 0 -5.253078 -0.322713 -3.115634 42 1 0 -3.519724 2.338897 2.291388 43 1 0 3.112739 -1.438363 3.192784 44 1 0 -2.623570 4.572578 -1.117857 45 1 0 5.124530 -0.935496 2.290753 46 1 0 3.116974 -0.112126 -1.424293 47 1 0 7.255032 -0.211784 1.311655 48 1 0 5.267137 0.615168 -2.421832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463876 0.000000 3 F 8.794726 4.697041 0.000000 4 O 4.668640 4.289494 6.325468 0.000000 5 N 5.155676 3.660238 6.246018 2.952354 0.000000 6 N 2.575440 5.343487 8.759390 3.148455 4.814852 7 N 6.016623 4.798450 6.617013 2.801318 1.362677 8 N 7.243475 5.049734 6.482402 4.817494 2.198616 9 N 9.385265 12.879670 15.859192 9.579598 11.081978 10 C 3.912045 2.904928 5.695176 1.415276 2.498959 11 C 2.852929 3.101366 6.395892 2.406072 3.868406 12 C 3.743213 2.978668 6.412847 2.421378 1.458244 13 C 5.064418 2.381495 4.152691 2.433214 2.950440 14 C 3.921291 4.103197 6.412821 2.838936 5.066008 15 C 1.767060 4.157632 7.872750 3.048624 4.335288 16 C 5.267636 1.361998 3.602135 3.753330 3.516745 17 C 6.308931 3.629093 3.625322 2.762995 3.694318 18 C 2.553012 6.278494 10.026638 4.437234 5.686009 19 C 6.570252 2.343425 2.353921 4.888330 4.560265 20 C 7.450237 4.123955 2.364018 4.155533 4.698407 21 C 6.043834 3.880722 6.165840 4.230483 1.347387 22 C 1.724366 6.036198 10.202320 5.190722 5.932525 23 C 7.535960 3.602001 1.348765 5.014721 5.039208 24 C 3.998644 7.657045 11.188007 5.226875 6.624412 25 C 7.160320 5.445784 6.711483 4.050460 2.100844 26 C 4.724802 8.747201 12.493584 6.596259 7.748680 27 C 4.999353 8.088996 11.135738 4.943760 6.700366 28 C 6.102537 10.023971 13.601461 7.517565 8.760575 29 C 6.319481 9.453198 12.360310 6.112288 7.844926 30 C 6.795677 10.348925 13.548163 7.315899 8.810255 31 C 8.223336 11.741051 14.810885 8.540846 10.043650 32 H 2.778624 2.341801 6.096685 3.316049 4.137049 33 H 3.341923 3.897979 7.469359 2.612439 2.077575 34 H 3.490615 2.316409 6.362776 3.368108 2.063723 35 H 4.398441 4.964120 6.967401 2.554020 5.232816 36 H 4.789696 3.913681 5.479476 3.127884 5.219407 37 H 3.803946 4.607023 7.098148 3.867531 5.975318 38 H 5.274521 4.630904 6.429514 0.978330 2.458608 39 H 6.525631 4.507062 4.507871 2.342913 3.883091 40 H 6.964533 2.577775 2.617160 5.859944 5.262509 41 H 8.406680 5.207531 2.604386 4.775201 5.490167 42 H 5.950971 3.507553 6.178988 4.903530 2.135914 43 H 2.456340 6.849980 11.162592 6.238449 6.766797 44 H 8.093230 6.449546 7.221767 4.647970 3.142442 45 H 4.454135 8.719461 12.727628 7.093129 7.995636 46 H 4.932210 7.475992 10.218676 4.019379 6.054079 47 H 6.799633 10.878293 14.591805 8.554883 9.662081 48 H 7.142310 9.930980 12.481801 6.263129 8.147661 6 7 8 9 10 6 N 0.000000 7 N 5.098522 0.000000 8 N 6.970418 2.262725 0.000000 9 N 7.635690 10.674163 12.650079 0.000000 10 C 3.247210 3.008708 4.535019 10.416153 0.000000 11 C 2.506286 4.490563 5.986017 10.082959 1.572322 12 C 3.586750 2.448055 3.626054 10.444366 1.555465 13 C 4.697310 3.474552 4.468232 11.870302 1.542537 14 C 3.052505 5.432116 7.084487 10.150889 2.571614 15 C 1.299551 4.923640 6.532238 8.897728 2.578492 16 C 5.542695 4.367716 4.759643 12.967180 2.584979 17 C 5.535644 3.760211 4.791182 12.276987 2.560813 18 C 1.384931 6.019292 7.781821 6.883250 4.473995 19 C 6.878145 5.297656 5.323417 14.271480 3.879443 20 C 6.873218 4.794391 5.348089 13.637109 3.858664 21 C 6.064814 2.209485 1.327573 12.258959 3.632200 22 C 2.321093 6.534628 8.004327 7.793689 4.859780 23 C 7.428939 5.449810 5.575313 14.552603 4.346412 24 C 2.463842 6.714868 8.607128 5.409098 5.579312 25 C 6.408331 1.327067 1.358937 11.695015 4.164706 26 C 3.757856 7.888456 9.665846 4.843249 6.870229 27 C 2.842627 6.515034 8.589589 4.844806 5.639234 28 C 4.895244 8.738295 10.580235 3.518582 7.969260 29 C 4.230822 7.516200 9.603007 3.519605 6.931601 30 C 5.091922 8.578031 10.557816 2.596063 8.003253 31 C 6.489616 9.704136 11.686704 1.164349 9.321711 32 H 3.335393 5.007063 6.147707 10.969638 2.149659 33 H 2.957923 2.747706 4.170639 9.466821 2.167436 34 H 4.075274 3.319156 3.931933 11.134913 2.198855 35 H 2.833056 5.338365 7.228918 9.375895 2.851619 36 H 4.089933 5.568687 7.053265 11.119671 2.787012 37 H 3.282629 6.432905 8.040900 10.195415 3.518844 38 H 3.801272 1.947123 4.085225 9.735211 1.947683 39 H 5.317660 3.599007 5.011963 11.585495 2.724555 40 H 7.604731 6.132457 5.880451 15.105293 4.740466 41 H 7.619001 5.367074 5.931151 14.054724 4.728660 42 H 6.418985 3.239038 2.154566 12.872184 4.037375 43 H 3.364247 7.402651 8.756342 7.762800 5.882153 44 H 7.112208 2.106054 2.154156 11.845620 5.001522 45 H 4.120756 8.301554 9.920955 5.643158 7.162973 46 H 2.462676 5.782282 7.942707 5.661712 4.860343 47 H 5.860905 9.682828 11.445780 3.501047 8.947053 48 H 4.858203 7.650097 9.798692 3.502965 7.254989 11 12 13 14 15 11 C 0.000000 12 C 2.561739 0.000000 13 C 2.542575 2.545279 0.000000 14 C 1.539873 3.929933 3.092470 0.000000 15 C 1.512493 2.931377 3.900126 2.498864 0.000000 16 C 3.172702 3.119690 1.398413 3.837450 4.511130 17 C 3.593323 3.657461 1.400548 3.658428 4.951852 18 C 3.694516 4.480246 5.950368 4.304799 2.232298 19 C 4.456174 4.424592 2.458227 4.859806 5.851438 20 C 4.768892 4.825091 2.447648 4.712959 6.205055 21 C 4.944840 2.547151 3.672487 6.174618 5.472475 22 C 3.934288 4.638788 6.242222 4.770082 2.452464 23 C 5.093244 5.108610 2.803935 5.204358 6.558395 24 C 4.961559 5.591967 7.085283 5.364153 3.597617 25 C 5.687407 3.498113 4.296547 6.631052 6.185487 26 C 6.196922 6.730868 8.383470 6.644483 4.749359 27 C 5.242610 5.839975 7.099671 5.413435 4.136185 28 C 7.390584 7.856043 9.488024 7.724283 5.998894 29 C 6.607682 7.104806 8.370332 6.690004 5.524622 30 C 7.574716 8.026858 9.489810 7.751259 6.330705 31 C 8.951729 9.348239 10.790254 9.061127 7.743965 32 H 1.093170 2.830932 2.645492 2.154436 2.110768 33 H 2.803130 1.091826 3.480529 4.166688 2.591585 34 H 2.784938 1.089108 2.836160 4.261354 3.156460 35 H 2.175689 4.213949 3.563840 1.090632 2.762527 36 H 2.180685 4.266233 2.720803 1.092648 3.454062 37 H 2.170869 4.725005 4.033374 1.093271 2.722986 38 H 3.238845 2.426515 2.755109 3.806125 3.775396 39 H 3.787128 3.891318 2.134657 3.677825 4.985573 40 H 5.163074 5.107559 3.433476 5.631352 6.486673 41 H 5.653774 5.732041 3.432500 5.421949 7.064750 42 H 5.135840 2.885249 3.971704 6.450520 5.658996 43 H 4.968227 5.524562 7.246730 5.806095 3.512021 44 H 6.536664 4.482066 5.098850 7.350353 7.022420 45 H 6.384859 6.909175 8.651810 6.950490 4.881175 46 H 4.590373 5.244140 6.256752 4.654048 3.728595 47 H 8.329752 8.756545 10.470754 8.698842 6.895259 48 H 7.068120 7.532710 8.616736 7.017771 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375878 0.000000 18 C 6.677981 6.870133 0.000000 19 C 1.387699 2.790991 8.039819 0.000000 20 C 2.762280 1.394877 8.205720 2.430363 0.000000 21 C 3.824691 4.349874 6.855402 4.591509 5.043077 22 C 6.701261 7.351369 1.374867 8.053141 8.615717 23 C 2.371317 2.391792 8.694892 1.389654 1.388695 24 C 7.952166 7.850319 1.474340 9.307501 9.221392 25 C 4.972012 4.410615 7.279342 5.656815 5.155061 26 C 9.167905 9.211508 2.517489 10.536954 10.579161 27 C 8.153765 7.632860 2.490905 9.461251 9.008413 28 C 10.364848 10.207598 3.789931 11.727267 11.589153 29 C 9.476021 8.802653 3.773090 10.767108 10.168852 30 C 10.511081 10.032089 4.287210 11.839908 11.410686 31 C 11.858159 11.251338 5.718908 13.173059 12.620953 32 H 2.750494 3.871121 4.322419 3.982854 4.839334 33 H 4.150611 4.513118 3.650930 5.485965 5.770795 34 H 2.900053 4.132123 4.823970 4.176725 5.126407 35 H 4.571700 3.870845 4.128501 5.593694 5.021137 36 H 3.373450 3.036117 5.372137 4.159125 3.877685 37 H 4.551128 4.660687 4.313717 5.515837 5.606060 38 H 4.047308 2.925778 4.969485 5.108158 4.250598 39 H 3.356723 1.083086 6.671819 3.874033 2.149665 40 H 2.155551 3.873924 8.684779 1.082992 3.416323 41 H 3.846011 2.168205 8.978166 3.405497 1.083817 42 H 3.749029 4.831363 7.131298 4.441417 5.401954 43 H 7.622891 8.392996 2.219314 8.962959 9.643496 44 H 5.862610 4.970547 7.982482 6.447442 5.625557 45 H 9.291782 9.602735 2.749723 10.662306 10.943896 46 H 7.394395 6.676333 2.679861 8.657678 8.040668 47 H 11.294680 11.236303 4.664061 12.665504 12.616428 48 H 9.813393 8.882779 4.639856 11.050915 10.217045 21 22 23 24 25 21 C 0.000000 22 C 6.939906 0.000000 23 C 5.126516 8.897564 0.000000 24 C 7.829226 2.544866 9.850663 0.000000 25 C 2.098493 7.726488 5.711986 7.948354 0.000000 26 C 8.877216 3.035535 11.155163 1.407115 9.067909 27 C 7.977288 3.786964 9.813453 1.406565 7.738704 28 C 9.904019 4.421828 12.262267 2.431996 9.878237 29 C 9.103151 4.971238 11.050319 2.432366 8.668762 30 C 10.013310 5.234327 12.222399 2.813036 9.702511 31 C 11.233103 6.642328 13.495381 4.244749 10.769569 32 H 4.989166 4.227658 4.857738 5.705387 6.083887 33 H 3.206472 3.878638 6.150667 4.666777 3.883864 34 H 2.655746 4.670703 5.116842 6.078369 4.152482 35 H 6.452488 4.889313 5.753934 4.937976 6.579986 36 H 6.207431 5.794683 4.345988 6.429302 6.650977 37 H 7.053862 4.629772 5.959624 5.384856 7.646234 38 H 3.704296 5.724623 5.156104 5.649515 3.172745 39 H 4.723230 7.343012 3.376873 7.483287 4.339595 40 H 5.104242 8.546871 2.165152 10.016728 6.404870 41 H 5.822782 9.490293 2.146820 9.898759 5.619327 42 H 1.080736 7.009669 5.209733 8.222027 3.157343 43 H 7.687331 1.079842 9.870419 2.952233 8.541936 44 H 3.143247 8.543548 6.314257 8.509094 1.081153 45 H 9.040874 2.737802 11.398061 2.167582 9.458954 46 H 7.373254 4.053388 8.911877 2.150086 7.028955 47 H 10.757154 5.080142 13.251004 3.414197 10.791263 48 H 9.418553 5.912398 11.202636 3.414756 8.755619 26 27 28 29 30 26 C 0.000000 27 C 2.419048 0.000000 28 C 1.387606 2.794213 0.000000 29 C 2.794358 1.388649 2.431178 0.000000 30 C 2.418784 2.418574 1.406575 1.405314 0.000000 31 C 3.727483 3.728344 2.459428 2.459618 1.431713 32 H 6.831151 6.159714 8.101352 7.541879 8.419837 33 H 5.751471 4.969819 6.850370 6.206423 7.053707 34 H 7.111196 6.530303 8.327132 7.835509 8.654868 35 H 6.278467 4.732882 7.223819 5.923440 7.078365 36 H 7.726445 6.404392 8.791232 7.649946 8.764972 37 H 6.548080 5.585643 7.652584 6.843560 7.788524 38 H 6.977964 5.294805 7.828754 6.367229 7.569127 39 H 8.873999 7.086589 9.762491 8.163895 9.452990 40 H 11.187081 10.279554 12.426399 11.612930 12.629381 41 H 11.281818 9.556358 12.219868 10.639902 11.934412 42 H 9.202252 8.531714 10.309934 9.714280 10.550322 43 H 2.925390 4.330670 4.264607 5.333168 5.312873 44 H 9.625753 8.149141 10.322692 8.955372 10.020452 45 H 1.084447 3.408721 2.132061 3.878705 3.394217 46 H 3.397723 1.083182 3.877346 2.147923 3.402809 47 H 2.148513 3.878603 1.084395 3.413718 2.161825 48 H 3.878875 2.149844 3.413866 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370991 3.258448 0.000000 34 H 10.015325 2.626652 1.778358 0.000000 35 H 8.323605 3.063799 4.285370 4.772425 0.000000 36 H 10.048736 2.501093 4.735473 4.551916 1.775493 37 H 9.102935 2.479085 4.868269 4.902475 1.773789 38 H 8.734664 4.050842 2.617916 3.475164 3.509076 39 H 10.603370 4.332211 4.555528 4.593091 3.573679 40 H 13.989374 4.506378 6.160428 4.656739 6.460727 41 H 13.082400 5.818805 6.625675 6.125796 5.584078 42 H 11.816722 4.953045 3.588861 2.556542 6.884720 43 H 6.650393 5.160838 4.728071 5.461494 5.941616 44 H 10.988677 7.016918 4.780254 5.205037 7.180250 45 H 4.589535 6.864847 5.947548 7.128884 6.743538 46 H 4.604687 5.593551 4.493754 6.030722 3.873552 47 H 2.681454 8.978772 7.732697 9.162585 8.243653 48 H 2.681887 8.068779 6.699102 8.357966 6.136626 36 37 38 39 40 36 H 0.000000 37 H 1.771533 0.000000 38 H 4.013937 4.839667 0.000000 39 H 3.195140 4.736494 2.437537 0.000000 40 H 4.958276 6.157119 6.085679 4.956938 0.000000 41 H 4.548871 6.314805 4.798250 2.500078 4.304212 42 H 6.468414 7.229344 4.532612 5.382002 4.737931 43 H 6.825419 5.583462 6.725453 8.406013 9.388596 44 H 7.341780 8.396532 3.699612 4.735706 7.230598 45 H 8.036329 6.761519 7.502139 9.376711 11.223417 46 H 5.574435 4.970771 4.392804 6.073488 9.528871 47 H 9.776811 8.567584 8.855610 10.817986 13.326428 48 H 7.894983 7.254346 6.452300 8.137804 11.955030 41 42 43 44 45 41 H 0.000000 42 H 6.270930 0.000000 43 H 10.536969 7.685687 0.000000 44 H 5.905023 4.173173 9.360464 0.000000 45 H 11.717477 9.243635 2.261380 10.099038 0.000000 46 H 8.541824 7.991218 4.803782 7.415808 4.302299 47 H 13.268987 11.115809 4.711871 11.241860 2.453860 48 H 10.584702 10.119023 6.354710 8.923268 4.963200 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.479363 4.309815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691283 0.0621623 0.0589693 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375794908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000001 0.000003 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1282 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 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 0.000001450 -0.000004015 -0.000001925 2 9 0.000000621 -0.000002410 -0.000000472 3 9 0.000000088 0.000000564 -0.000000130 4 8 -0.000001224 0.000001215 0.000000833 5 7 -0.000000743 -0.000002327 0.000001345 6 7 0.000000527 -0.000001812 -0.000002084 7 7 0.000000597 0.000001819 0.000006799 8 7 -0.000001088 -0.000000755 0.000004627 9 7 -0.000000302 0.000002927 -0.000000270 10 6 0.000000106 -0.000000132 -0.000000755 11 6 0.000000636 -0.000001165 -0.000001738 12 6 -0.000001044 -0.000001737 0.000000967 13 6 0.000000403 -0.000000020 0.000001562 14 6 0.000000027 0.000001354 -0.000001761 15 6 -0.000001187 0.000001517 -0.000001216 16 6 0.000000784 -0.000000598 -0.000001235 17 6 0.000000017 0.000001429 0.000000407 18 6 0.000000863 -0.000000471 -0.000000739 19 6 -0.000000121 -0.000000982 -0.000000772 20 6 0.000000139 0.000001794 -0.000000024 21 6 0.000001200 -0.000000934 0.000004095 22 6 0.000000222 -0.000001350 -0.000002052 23 6 -0.000000551 0.000000182 0.000000709 24 6 -0.000000122 -0.000000180 -0.000001012 25 6 -0.000001311 -0.000000994 0.000002347 26 6 -0.000000332 -0.000000807 -0.000001356 27 6 0.000000090 0.000001149 0.000000193 28 6 0.000000673 0.000000314 -0.000001693 29 6 -0.000000196 0.000002378 -0.000000816 30 6 -0.000000367 0.000001343 -0.000000218 31 6 -0.000000079 0.000002360 0.000000068 32 1 0.000000090 -0.000001540 -0.000001853 33 1 0.000000094 -0.000001367 0.000001080 34 1 0.000000363 -0.000002086 0.000001087 35 1 0.000000172 0.000001682 -0.000002485 36 1 0.000000312 0.000001062 -0.000002636 37 1 0.000000622 0.000000474 -0.000003799 38 1 -0.000000431 0.000001150 0.000001054 39 1 -0.000000544 0.000002480 0.000000254 40 1 0.000000353 -0.000001797 -0.000000661 41 1 -0.000000248 0.000002656 0.000000502 42 1 0.000000235 -0.000003088 0.000003206 43 1 0.000000437 -0.000003107 -0.000001720 44 1 -0.000000892 0.000000967 0.000005499 45 1 0.000000395 -0.000001837 -0.000001587 46 1 -0.000000404 0.000001951 -0.000000616 47 1 0.000000046 -0.000000501 -0.000001227 48 1 -0.000000373 0.000003247 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006799 RMS 0.000001614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001400 RMS 0.000000332 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -4.90D-10 DEPred=-4.23D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.90D-04 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00240 0.00325 0.00482 0.00527 Eigenvalues --- 0.00726 0.00962 0.01327 0.01394 0.01473 Eigenvalues --- 0.01687 0.01741 0.01872 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02119 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02234 0.02245 0.02389 Eigenvalues --- 0.02442 0.02489 0.02895 0.03764 0.03996 Eigenvalues --- 0.04780 0.04892 0.05371 0.05510 0.05562 Eigenvalues --- 0.05628 0.05834 0.05904 0.06318 0.07077 Eigenvalues --- 0.07917 0.08223 0.08292 0.09417 0.12540 Eigenvalues --- 0.14671 0.15014 0.15692 0.15983 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16021 0.16078 0.16128 0.16256 0.17278 Eigenvalues --- 0.17974 0.18794 0.19618 0.20300 0.21956 Eigenvalues --- 0.22402 0.22733 0.22839 0.23867 0.23969 Eigenvalues --- 0.24037 0.24378 0.24792 0.24962 0.25002 Eigenvalues --- 0.25124 0.25447 0.25754 0.25866 0.26269 Eigenvalues --- 0.26718 0.27602 0.28326 0.28978 0.30456 Eigenvalues --- 0.31221 0.31649 0.33260 0.34140 0.34437 Eigenvalues --- 0.34540 0.34664 0.34686 0.34813 0.35100 Eigenvalues --- 0.35259 0.35435 0.35455 0.35472 0.35533 Eigenvalues --- 0.35631 0.35670 0.35762 0.35912 0.36092 Eigenvalues --- 0.36313 0.40526 0.41088 0.41248 0.41625 Eigenvalues --- 0.42002 0.42522 0.43996 0.44499 0.45232 Eigenvalues --- 0.45707 0.46102 0.46428 0.46831 0.47111 Eigenvalues --- 0.47191 0.47932 0.48437 0.49620 0.50406 Eigenvalues --- 0.51305 0.53086 0.53584 0.54780 0.59372 Eigenvalues --- 0.62595 0.62777 1.25293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.68136778D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61767 0.43254 -0.05021 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54880 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57509 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 -0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 -0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 -0.00000 0.00000 2.50875 R14 2.56802 0.00000 -0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 -0.00000 0.00000 0.00000 2.97126 R17 2.93940 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64262 -0.00000 0.00000 -0.00000 -0.00000 2.64262 R25 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R31 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 -0.00000 -0.00000 2.78610 R34 2.62607 -0.00000 -0.00000 0.00000 0.00000 2.62607 R35 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R36 2.62425 0.00000 -0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 -0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 -0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 -0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 -0.00000 0.00000 0.00000 1.55745 A2 1.87646 0.00000 0.00000 -0.00000 0.00000 1.87646 A3 2.10094 0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 -0.00000 -0.00000 0.00000 -0.00000 1.90643 A5 2.27563 0.00000 0.00000 -0.00000 0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79257 0.00000 0.00000 -0.00000 0.00000 1.79257 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 -0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 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1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 -0.00000 0.00000 0.00000 2.10662 A38 2.19734 0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 0.00000 -0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 -0.00000 0.00000 0.00000 2.13331 A43 2.05869 0.00000 -0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 0.00000 -0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 -0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 -0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 -0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92952 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 -0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 -0.00000 0.00000 -0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A59 2.25165 0.00000 -0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 -0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 -0.00000 0.00000 0.00000 2.08454 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 -0.00000 0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 -0.00000 0.00000 2.08849 A65 2.06954 -0.00000 0.00000 -0.00000 0.00000 2.06954 A66 2.00340 -0.00000 -0.00000 0.00000 0.00000 2.00340 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 -0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 -0.00000 0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 -0.00000 0.00000 2.07131 A72 2.11115 0.00000 -0.00000 0.00000 0.00000 2.11115 A73 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-0.00002 -0.00001 -0.71820 D7 1.40660 -0.00000 0.00001 -0.00002 -0.00001 1.40659 D8 3.12178 -0.00000 -0.00001 -0.00001 -0.00002 3.12176 D9 -0.00178 -0.00000 -0.00001 -0.00001 -0.00002 -0.00180 D10 -0.98964 -0.00000 -0.00000 -0.00002 -0.00002 -0.98966 D11 1.10065 -0.00000 -0.00000 -0.00002 -0.00002 1.10063 D12 -3.12609 -0.00000 0.00000 -0.00002 -0.00002 -3.12612 D13 2.12959 0.00000 0.00000 -0.00001 -0.00001 2.12958 D14 -2.06330 0.00000 0.00000 -0.00002 -0.00002 -2.06332 D15 -0.00686 -0.00000 0.00000 -0.00002 -0.00002 -0.00688 D16 -0.00301 0.00000 0.00001 0.00001 0.00002 -0.00299 D17 -3.13848 0.00000 0.00001 0.00001 0.00001 -3.13847 D18 -3.12417 0.00000 0.00001 0.00001 0.00002 -3.12416 D19 0.02354 0.00000 0.00000 0.00000 0.00001 0.02355 D20 -0.00766 -0.00000 -0.00001 -0.00002 -0.00003 -0.00769 D21 -3.11203 -0.00000 -0.00000 0.00001 0.00000 -3.11203 D22 0.00500 0.00000 -0.00001 0.00002 0.00001 0.00501 D23 -3.13435 0.00000 0.00000 0.00001 0.00001 -3.13434 D24 0.00609 0.00000 0.00001 0.00001 0.00002 0.00611 D25 -3.13996 0.00000 0.00000 0.00000 0.00001 -3.13996 D26 0.00626 -0.00000 -0.00000 -0.00001 -0.00001 0.00625 D27 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D28 -0.00786 -0.00000 -0.00001 0.00000 -0.00001 -0.00787 D29 3.13829 0.00000 0.00000 0.00000 0.00001 3.13830 D30 -0.92239 0.00000 0.00002 0.00001 0.00003 -0.92236 D31 1.25288 0.00000 0.00002 0.00001 0.00003 1.25291 D32 -2.98313 0.00000 0.00002 0.00002 0.00003 -2.98310 D33 -2.99008 0.00000 0.00002 0.00001 0.00003 -2.99005 D34 -0.81481 0.00000 0.00002 0.00001 0.00003 -0.81478 D35 1.23237 -0.00000 0.00002 0.00001 0.00003 1.23240 D36 1.17191 0.00000 0.00002 0.00001 0.00003 1.17194 D37 -2.93600 0.00000 0.00002 0.00001 0.00003 -2.93597 D38 -0.88883 0.00000 0.00002 0.00001 0.00003 -0.88880 D39 1.14987 -0.00000 -0.00000 0.00000 -0.00000 1.14987 D40 -0.93643 -0.00000 -0.00000 0.00000 -0.00000 -0.93643 D41 -3.03654 -0.00000 -0.00001 0.00001 0.00000 -3.03654 D42 -3.08645 -0.00000 -0.00000 0.00000 0.00000 -3.08645 D43 1.11043 0.00000 -0.00000 0.00001 0.00000 1.11043 D44 -0.98968 0.00000 -0.00001 0.00001 0.00000 -0.98968 D45 -0.97639 -0.00000 -0.00000 0.00000 -0.00000 -0.97639 D46 -3.06269 -0.00000 -0.00001 0.00001 0.00000 -3.06269 D47 1.12039 0.00000 -0.00001 0.00001 0.00000 1.12039 D48 -3.10014 -0.00000 -0.00000 -0.00000 -0.00000 -3.10014 D49 0.04647 -0.00000 -0.00000 0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 -0.00000 0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 -0.00000 0.00001 0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15694 0.00000 -0.00000 0.00000 0.00000 2.15694 D54 1.12804 -0.00000 0.00000 -0.00001 -0.00001 1.12803 D55 -0.97686 -0.00000 0.00000 -0.00001 -0.00001 -0.97687 D56 -3.06374 -0.00000 0.00000 -0.00001 -0.00001 -3.06375 D57 -1.08108 -0.00000 0.00000 -0.00001 -0.00001 -1.08109 D58 3.09720 -0.00000 0.00000 -0.00001 -0.00001 3.09719 D59 1.01032 -0.00000 0.00000 -0.00001 -0.00001 1.01030 D60 -3.12103 0.00000 0.00000 -0.00002 -0.00001 -3.12104 D61 1.05725 0.00000 0.00000 -0.00002 -0.00001 1.05724 D62 -1.02963 -0.00000 0.00000 -0.00002 -0.00001 -1.02965 D63 1.96329 0.00000 0.00001 -0.00001 0.00000 1.96330 D64 -1.21804 -0.00000 0.00000 -0.00003 -0.00003 -1.21807 D65 -2.13019 0.00000 0.00001 -0.00001 0.00001 -2.13018 D66 0.97167 -0.00000 0.00000 -0.00003 -0.00003 0.97164 D67 -0.07369 0.00000 0.00001 -0.00001 0.00001 -0.07369 D68 3.02816 -0.00000 0.00000 -0.00003 -0.00003 3.02813 D69 -0.00087 -0.00000 -0.00000 0.00001 0.00000 -0.00086 D70 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D71 3.13592 -0.00000 -0.00000 0.00000 0.00000 3.13592 D72 -0.00476 0.00000 0.00000 -0.00000 0.00000 -0.00476 D73 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D74 0.00719 -0.00000 0.00000 -0.00001 -0.00000 0.00718 D75 0.00429 -0.00000 -0.00000 -0.00000 -0.00000 0.00429 D76 -3.12971 -0.00000 0.00000 -0.00000 -0.00000 -3.12971 D77 -3.13884 0.00000 0.00000 -0.00000 -0.00000 -3.13884 D78 0.00291 0.00000 0.00000 -0.00000 0.00000 0.00291 D79 0.00186 -0.00000 -0.00000 0.00000 0.00000 0.00186 D80 -3.13957 -0.00000 -0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D83 3.13282 0.00000 -0.00000 0.00000 0.00000 3.13282 D84 -0.00754 0.00000 -0.00000 0.00000 0.00000 -0.00754 D85 0.00006 0.00000 0.00002 -0.00001 0.00001 0.00007 D86 -3.13864 -0.00000 0.00001 -0.00001 0.00000 -3.13864 D87 3.13921 0.00000 0.00001 0.00000 0.00001 3.13922 D88 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07699 0.00000 0.00004 0.00001 0.00004 -3.07695 D90 0.06525 0.00000 0.00004 0.00001 0.00004 0.06530 D91 0.06714 0.00000 0.00005 -0.00001 0.00004 0.06719 D92 -3.07380 0.00000 0.00005 -0.00001 0.00004 -3.07375 D93 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 -0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00816 0.00000 0.00001 -0.00000 0.00001 0.00816 D103 0.00267 0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00001 -0.00000 0.00001 -3.13408 D105 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13532 0.00000 -0.00000 0.00000 -0.00000 3.13531 D112 -0.00392 0.00000 -0.00000 0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.974060D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785128 2.573011 2 9 0 -3.575948 -1.125930 1.748590 3 9 0 -7.051393 -1.125028 -1.411074 4 8 0 -0.882152 0.266417 -1.285316 5 7 0 -2.115578 2.064147 0.705476 6 7 0 1.549891 -1.023395 0.242611 7 7 0 -1.794335 2.768361 -0.416028 8 7 0 -3.442115 3.817371 0.726045 9 7 0 8.661443 1.011353 -1.651964 10 6 0 -1.571930 -0.220255 -0.149375 11 6 0 -0.893982 -1.579003 0.258535 12 6 0 -1.436417 0.809750 1.008297 13 6 0 -3.058007 -0.467626 -0.480734 14 6 0 -0.817072 -2.549954 -0.934171 15 6 0 0.478249 -1.405643 0.870548 16 6 0 -3.986885 -0.904004 0.469169 17 6 0 -3.548269 -0.266507 -1.777163 18 6 0 2.663825 -0.995041 1.065036 19 6 0 -5.327202 -1.132311 0.191442 20 6 0 -4.886040 -0.481862 -2.108331 21 6 0 -3.098607 2.706303 1.366343 22 6 0 2.423532 -1.376970 2.363746 23 6 0 -5.753541 -0.911342 -1.112608 24 6 0 3.958280 -0.571921 0.500206 25 6 0 -2.620959 3.804834 -0.356663 26 6 0 5.141469 -0.594490 1.261474 27 6 0 4.024907 -0.131179 -0.833860 28 6 0 6.350353 -0.188799 0.714238 29 6 0 5.229231 0.276450 -1.392242 30 6 0 6.403524 0.251225 -0.620679 31 6 0 7.648650 0.670312 -1.189740 32 1 0 -1.535281 -2.019412 1.026517 33 1 0 -0.376964 1.023142 1.163559 34 1 0 -1.864317 0.423996 1.932554 35 1 0 -0.165981 -2.147835 -1.711255 36 1 0 -1.809394 -2.719951 -1.358761 37 1 0 -0.415374 -3.512159 -0.605475 38 1 0 -1.066915 1.224701 -1.353755 39 1 0 -2.850963 0.060716 -2.538586 40 1 0 -6.007425 -1.468660 0.964125 41 1 0 -5.253127 -0.322739 -3.115598 42 1 0 -3.519694 2.338904 2.291380 43 1 0 3.112717 -1.438343 3.192790 44 1 0 -2.623595 4.572574 -1.117886 45 1 0 5.124530 -0.935576 2.290744 46 1 0 3.116979 -0.112057 -1.424270 47 1 0 7.255041 -0.211862 1.311666 48 1 0 5.267151 0.615239 -2.421791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463837 0.000000 3 F 8.794695 4.697041 0.000000 4 O 4.668663 4.289493 6.325462 0.000000 5 N 5.155674 3.660241 6.246030 2.952359 0.000000 6 N 2.575441 5.343474 8.759400 3.148493 4.814854 7 N 6.016630 4.798461 6.617043 2.801333 1.362676 8 N 7.243471 5.049726 6.482397 4.817495 2.198617 9 N 9.385262 12.879654 15.859237 9.579644 11.081971 10 C 3.912048 2.904929 5.695175 1.415275 2.498963 11 C 2.852930 3.101368 6.395889 2.406073 3.868410 12 C 3.743211 2.978672 6.412853 2.421380 1.458243 13 C 5.064404 2.381494 4.152692 2.433210 2.950447 14 C 3.921288 4.103224 6.412847 2.838922 5.066013 15 C 1.767060 4.157610 7.872742 3.048643 4.335278 16 C 5.267607 1.361998 3.602135 3.753327 3.516752 17 C 6.308923 3.629092 3.625322 2.762988 3.694327 18 C 2.553012 6.278467 10.026639 4.437272 5.686001 19 C 6.570218 2.343425 2.353921 4.888325 4.560274 20 C 7.450221 4.123955 2.364019 4.155526 4.698418 21 C 6.043822 3.880719 6.165846 4.230486 1.347388 22 C 1.724365 6.036157 10.202301 5.190753 5.932509 23 C 7.535934 3.602001 1.348764 5.014716 5.039220 24 C 3.998642 7.657022 11.188022 5.226919 6.624405 25 C 7.160326 5.445781 6.711488 4.050462 2.100843 26 C 4.724799 8.747175 12.493593 6.596310 7.748691 27 C 4.999352 8.088979 11.135769 4.943797 6.700341 28 C 6.102535 10.023949 13.601481 7.517617 8.760584 29 C 6.319480 9.453183 12.360349 6.112327 7.844903 30 C 6.795675 10.348906 13.548195 7.315945 8.810248 31 C 8.223334 11.741034 14.810925 8.540893 10.043643 32 H 2.778627 2.341799 6.096661 3.316046 4.137061 33 H 3.341938 3.897984 7.469363 2.612440 2.077574 34 H 3.490590 2.316418 6.362789 3.368111 2.063722 35 H 4.398445 4.964141 6.967434 2.554004 5.232811 36 H 4.789690 3.913725 5.479514 3.127868 5.219426 37 H 3.803937 4.607053 7.098179 3.867518 5.975322 38 H 5.274551 4.630902 6.429501 0.978330 2.458617 39 H 6.525635 4.507062 4.507870 2.342907 3.883099 40 H 6.964493 2.577776 2.617159 5.859940 5.262518 41 H 8.406667 5.207530 2.604387 4.775192 5.490177 42 H 5.950947 3.507543 6.178987 4.903528 2.135913 43 H 2.456338 6.849931 11.162565 6.238479 6.766774 44 H 8.093240 6.449543 7.221774 4.647973 3.142441 45 H 4.454131 8.719432 12.727626 7.093182 7.995660 46 H 4.932210 7.475979 10.218713 4.019403 6.054035 47 H 6.799630 10.878269 14.591821 8.554939 9.662100 48 H 7.142310 9.930969 12.481851 6.263161 8.147627 6 7 8 9 10 6 N 0.000000 7 N 5.098536 0.000000 8 N 6.970426 2.262726 0.000000 9 N 7.635692 10.674171 12.650090 0.000000 10 C 3.247222 3.008720 4.535017 10.416168 0.000000 11 C 2.506286 4.490573 5.986017 10.082961 1.572323 12 C 3.586743 2.448054 3.626055 10.444348 1.555467 13 C 4.697321 3.474574 4.468227 11.870327 1.542536 14 C 3.052493 5.432126 7.084489 10.150881 2.571616 15 C 1.299551 4.923640 6.532229 8.897730 2.578492 16 C 5.542695 4.367735 4.759636 12.967189 2.584979 17 C 5.535666 3.760239 4.791177 12.277039 2.560811 18 C 1.384932 6.019297 7.781820 6.883250 4.474003 19 C 6.878146 5.297680 5.323411 14.271498 3.879443 20 C 6.873238 4.794422 5.348085 13.637165 3.858663 21 C 6.064812 2.209484 1.327574 12.258948 3.632201 22 C 2.321094 6.534624 8.004314 7.793687 4.859781 23 C 7.428950 5.449839 5.575308 14.552644 4.346412 24 C 2.463843 6.714876 8.607133 5.409098 5.579323 25 C 6.408347 1.327067 1.358937 11.695039 4.164706 26 C 3.757855 7.888483 9.665873 4.843250 6.870245 27 C 2.842630 6.515021 8.589573 4.844805 5.639241 28 C 4.895245 8.738321 10.580263 3.518581 7.969277 29 C 4.230825 7.516189 9.602995 3.519605 6.931610 30 C 5.091923 8.578039 10.557825 2.596063 8.003267 31 C 6.489617 9.704144 11.686714 1.164350 9.321725 32 H 3.335393 5.007077 6.147710 10.969639 2.149659 33 H 2.957910 2.747695 4.170646 9.466790 2.167436 34 H 4.075251 3.319155 3.931934 11.134873 2.198859 35 H 2.833051 5.338365 7.228912 9.375895 2.851618 36 H 4.089925 5.568711 7.053280 11.119668 2.787020 37 H 3.282599 6.432912 8.040902 10.195386 3.518846 38 H 3.801314 1.947141 4.085227 9.735266 1.947682 39 H 5.317693 3.599035 5.011959 11.585564 2.724555 40 H 7.604727 6.132479 5.880444 15.105300 4.740466 41 H 7.619025 5.367105 5.931146 14.054796 4.728657 42 H 6.418972 3.239037 2.154567 12.872159 4.037371 43 H 3.364248 7.402641 8.756322 7.762797 5.882152 44 H 7.112229 2.106053 2.154156 11.845659 5.001522 45 H 4.120753 8.301594 9.920998 5.643158 7.162991 46 H 2.462680 5.782246 7.942668 5.661711 4.860343 47 H 5.860905 9.682864 11.445820 3.501046 8.947073 48 H 4.858207 7.650072 9.798665 3.502965 7.254994 11 12 13 14 15 11 C 0.000000 12 C 2.561741 0.000000 13 C 2.542573 2.545281 0.000000 14 C 1.539873 3.929933 3.092488 0.000000 15 C 1.512492 2.931363 3.900121 2.498862 0.000000 16 C 3.172702 3.119695 1.398412 3.837476 4.511116 17 C 3.593320 3.657463 1.400548 3.658442 4.951854 18 C 3.694516 4.480231 5.950372 4.304791 2.232299 19 C 4.456173 4.424597 2.458226 4.859834 5.851424 20 C 4.768889 4.825094 2.447648 4.712978 6.205054 21 C 4.944841 2.547152 3.672487 6.174625 5.472459 22 C 3.934289 4.638770 6.242214 4.770079 2.452465 23 C 5.093242 5.108616 2.803936 5.204384 6.558388 24 C 4.961559 5.591952 7.085295 5.364144 3.597618 25 C 5.687409 3.498112 4.296548 6.631052 6.185484 26 C 6.196920 6.730867 8.383483 6.644464 4.749359 27 C 5.242613 5.839945 7.099688 5.413437 4.136187 28 C 7.390584 7.856040 9.488042 7.724266 5.998895 29 C 6.607686 7.104777 8.370353 6.690005 5.524625 30 C 7.574718 8.026842 9.489831 7.751251 6.330707 31 C 8.951731 9.348222 10.790277 9.061119 7.743966 32 H 1.093170 2.830947 2.645475 2.154435 2.110768 33 H 2.803130 1.091826 3.480529 4.166675 2.591572 34 H 2.784941 1.089108 2.836167 4.261363 3.156431 35 H 2.175691 4.213939 3.563860 1.090633 2.762533 36 H 2.180685 4.266246 2.720833 1.092647 3.454060 37 H 2.170869 4.725006 4.033392 1.093271 2.722979 38 H 3.238848 2.426522 2.755101 3.806112 3.775416 39 H 3.787128 3.891319 2.134658 3.677833 4.985584 40 H 5.163074 5.107564 3.433476 5.631384 6.486656 41 H 5.653770 5.732043 3.432500 5.421964 7.064752 42 H 5.135836 2.885248 3.971698 6.450525 5.658971 43 H 4.968227 5.524540 7.246716 5.806094 3.512022 44 H 6.536665 4.482064 5.098852 7.350352 7.022420 45 H 6.384854 6.909187 8.651819 6.950462 4.881172 46 H 4.590378 5.244095 6.256767 4.654062 3.728598 47 H 8.329750 8.756550 10.470772 8.698820 6.895259 48 H 7.068126 7.532673 8.616759 7.017780 6.152807 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870151 0.000000 19 C 1.387699 2.790990 8.039809 0.000000 20 C 2.762280 1.394877 8.205734 2.430363 0.000000 21 C 3.824692 4.349877 6.855388 4.591512 5.043081 22 C 6.701235 7.351371 1.374866 8.053113 8.615714 23 C 2.371317 2.391792 8.694894 1.389654 1.388695 24 C 7.952162 7.850348 1.474340 9.307500 9.221420 25 C 4.972012 4.410618 7.279352 5.656817 5.155066 26 C 9.167900 9.211538 2.517489 10.536949 10.579188 27 C 8.153769 7.632898 2.490905 9.461261 9.008454 28 C 10.364847 10.207636 3.789931 11.727269 11.589190 29 C 9.476028 8.802697 3.773090 10.767123 10.168900 30 C 10.511085 10.032133 4.287209 11.839918 11.410731 31 C 11.858166 11.251386 5.718907 13.173073 12.621005 32 H 2.750479 3.871101 4.322419 3.982834 4.839310 33 H 4.150614 4.513117 3.650913 5.485969 5.770795 34 H 2.900064 4.132129 4.823932 4.176737 5.126416 35 H 4.571725 3.870867 4.128502 5.593724 5.021164 36 H 3.373493 3.036138 5.372131 4.159171 3.877712 37 H 4.551156 4.660702 4.313694 5.515869 5.606080 38 H 4.047302 2.925764 4.969529 5.108149 4.250583 39 H 3.356723 1.083086 6.671851 3.874033 2.149663 40 H 2.155551 3.873923 8.684761 1.082992 3.416323 41 H 3.846010 2.168204 8.978186 3.405497 1.083817 42 H 3.749022 4.831359 7.131270 4.441413 5.401951 43 H 7.622858 8.392995 2.219315 8.962922 9.643488 44 H 5.862610 4.970551 7.982499 6.447444 5.625563 45 H 9.291771 9.602759 2.749721 10.662293 10.943913 46 H 7.394401 6.676371 2.679860 8.657693 8.040710 47 H 11.294678 11.236341 4.664060 12.665503 12.616463 48 H 9.813405 8.882829 4.639856 11.050938 10.217102 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126522 8.897548 0.000000 24 C 7.829214 2.544865 9.850678 0.000000 25 C 2.098492 7.726487 5.711991 7.948370 0.000000 26 C 8.877222 3.035533 11.155174 1.407115 9.067949 27 C 7.977258 3.786962 9.813481 1.406565 7.738698 28 C 9.904024 4.421827 12.262287 2.431996 9.878278 29 C 9.103123 4.971236 11.050354 2.432367 8.668760 30 C 10.013299 5.234324 12.222430 2.813036 9.702532 31 C 11.233091 6.642325 13.495418 4.244749 10.769592 32 H 4.989174 4.227660 4.857715 5.705387 6.083891 33 H 3.206476 3.878628 6.150671 4.666755 3.883864 34 H 2.655747 4.670658 5.116855 6.078331 4.152480 35 H 6.452484 4.889319 5.753965 4.937975 6.579978 36 H 6.207454 5.794680 4.346027 6.429297 6.650989 37 H 7.053869 4.629761 5.959653 5.384828 7.646235 38 H 3.704301 5.724659 5.156093 5.649567 3.172749 39 H 4.723232 7.343029 3.376873 7.483333 4.339598 40 H 5.104245 8.546834 2.165151 10.016718 6.404871 41 H 5.822787 9.490295 2.146820 9.898796 5.619333 42 H 1.080736 7.009628 5.209731 8.222001 3.157342 43 H 7.687297 1.079842 9.870396 2.952232 8.541929 44 H 3.143246 8.543554 6.314263 8.509121 1.081153 45 H 9.040895 2.737800 11.398062 2.167582 9.459009 46 H 7.373207 4.053386 8.911909 2.150086 7.028923 47 H 10.757169 5.080141 13.251022 3.414197 10.791317 48 H 9.418514 5.912396 11.202681 3.414756 8.755601 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794213 0.000000 29 C 2.794359 1.388649 2.431178 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728344 2.459427 2.459618 1.431713 32 H 6.831149 6.159718 8.101351 7.541883 8.419838 33 H 5.751471 4.969770 6.850364 6.206375 7.053678 34 H 7.111168 6.530255 8.327102 7.835462 8.654828 35 H 6.278458 4.732893 7.223812 5.923449 7.078365 36 H 7.726429 6.404399 8.791219 7.649953 8.764968 37 H 6.548037 5.585632 7.652543 6.843546 7.788495 38 H 6.978030 5.294842 7.828822 6.367269 7.569182 39 H 8.874047 7.086642 9.762547 8.163956 9.453052 40 H 11.187065 10.279557 12.426390 11.612937 12.629381 41 H 11.281854 9.556409 12.219916 10.639963 11.934470 42 H 9.202242 8.531673 10.309922 9.714241 10.550296 43 H 2.925390 4.330668 4.264606 5.333166 5.312871 44 H 9.625805 8.149144 10.322747 8.955381 10.020487 45 H 1.084447 3.408721 2.132062 3.878705 3.394217 46 H 3.397723 1.083182 3.877346 2.147923 3.402809 47 H 2.148513 3.878602 1.084395 3.413718 2.161825 48 H 3.878876 2.149845 3.413866 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822983 0.000000 33 H 8.370961 3.258469 0.000000 34 H 10.015285 2.626673 1.778356 0.000000 35 H 8.323605 3.063800 4.285344 4.772422 0.000000 36 H 10.048733 2.501088 4.735473 4.551941 1.775492 37 H 9.102906 2.479089 4.868256 4.902483 1.773789 38 H 8.734719 4.050843 2.617925 3.475170 3.509058 39 H 10.603436 4.332194 4.555526 4.593096 3.573695 40 H 13.989379 4.506362 6.160434 4.656752 6.460759 41 H 13.082466 5.818780 6.625674 6.125805 5.584103 42 H 11.816696 4.953049 3.588867 2.556541 6.884715 43 H 6.650390 5.160839 4.728060 5.461444 5.941625 44 H 10.988714 7.016921 4.780252 5.205035 7.180240 45 H 4.589535 6.864842 5.947567 7.128866 6.743522 46 H 4.604687 5.593557 4.493682 6.030667 3.873575 47 H 2.681453 8.978770 7.732701 9.162560 8.243641 48 H 2.681887 8.068785 6.699041 8.357915 6.136641 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013922 4.839656 0.000000 39 H 3.195146 4.736502 2.437521 0.000000 40 H 4.958326 6.157156 6.085671 4.956937 0.000000 41 H 4.548890 6.314822 4.798232 2.500075 4.304212 42 H 6.468436 7.229350 4.532614 5.381999 4.737927 43 H 6.825416 5.583453 6.725489 8.406029 9.388549 44 H 7.341789 8.396530 3.699614 4.735710 7.230600 45 H 8.036304 6.761464 7.502211 9.376754 11.223392 46 H 5.574455 4.970778 4.392820 6.073539 9.528880 47 H 9.776792 8.567534 8.855684 10.818042 13.326415 48 H 7.894999 7.254344 6.452328 8.137868 11.955046 41 42 43 44 45 41 H 0.000000 42 H 6.270929 0.000000 43 H 10.536967 7.685636 0.000000 44 H 5.905030 4.173173 9.360466 0.000000 45 H 11.717503 9.243638 2.261383 10.099105 0.000000 46 H 8.541877 7.991164 4.803779 7.415783 4.302299 47 H 13.269033 11.115807 4.711871 11.241930 2.453861 48 H 10.584773 10.118975 6.354707 8.923259 4.963200 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.479364 4.309815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691298 0.0621623 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8368059723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000002 -0.000001 0.000005 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2445 778. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000414 -0.000002091 -0.000001490 2 9 0.000000688 -0.000002460 -0.000000315 3 9 -0.000000105 0.000000525 -0.000000186 4 8 -0.000000458 0.000001905 0.000000879 5 7 0.000000451 -0.000001354 0.000003208 6 7 -0.000000206 0.000000380 -0.000000819 7 7 -0.000001416 0.000000209 0.000003858 8 7 -0.000000088 -0.000001262 0.000004561 9 7 -0.000000851 0.000002769 0.000000043 10 6 -0.000000390 -0.000000374 0.000000028 11 6 0.000000479 -0.000000447 -0.000001587 12 6 -0.000000107 -0.000001661 0.000000959 13 6 0.000000324 0.000000199 0.000000506 14 6 0.000000039 0.000001288 -0.000002231 15 6 0.000000743 -0.000001514 -0.000002043 16 6 0.000000511 -0.000000680 -0.000000630 17 6 -0.000000258 0.000001450 0.000000191 18 6 0.000000682 -0.000000719 -0.000001412 19 6 -0.000000645 -0.000000997 -0.000001109 20 6 -0.000000304 0.000001649 0.000000241 21 6 -0.000000283 -0.000002374 0.000003127 22 6 0.000000316 -0.000002659 -0.000002123 23 6 0.000000261 0.000000376 0.000000680 24 6 -0.000000042 0.000000037 -0.000001185 25 6 -0.000000240 0.000000520 0.000003533 26 6 0.000000083 -0.000000571 -0.000001632 27 6 -0.000000109 0.000001268 -0.000000089 28 6 -0.000000134 0.000000182 -0.000001501 29 6 -0.000000207 0.000002093 -0.000000224 30 6 -0.000000218 0.000001420 -0.000000302 31 6 0.000000538 0.000002510 -0.000000427 32 1 0.000000381 -0.000001494 -0.000001600 33 1 0.000000071 -0.000001317 0.000001077 34 1 0.000000096 -0.000002442 0.000001051 35 1 0.000000032 0.000001728 -0.000002204 36 1 0.000000070 0.000001158 -0.000002700 37 1 0.000000459 0.000000485 -0.000003689 38 1 -0.000000041 0.000001300 0.000001392 39 1 -0.000000450 0.000002320 0.000000433 40 1 0.000000489 -0.000001825 -0.000000563 41 1 -0.000000298 0.000002648 0.000000550 42 1 0.000000023 -0.000003029 0.000003238 43 1 0.000000639 -0.000003070 -0.000001804 44 1 -0.000000903 0.000001064 0.000005428 45 1 0.000000436 -0.000001883 -0.000001419 46 1 -0.000000292 0.000001926 -0.000000568 47 1 0.000000218 -0.000000473 -0.000001127 48 1 -0.000000396 0.000003286 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005428 RMS 0.000001507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000941 RMS 0.000000200 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 4.50D-11 DEPred=-1.97D-10 R=-2.28D-01 Trust test=-2.28D-01 RLast= 1.65D-04 DXMaxT set to 1.79D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00078 0.00240 0.00335 0.00455 0.00528 Eigenvalues --- 0.00730 0.00963 0.01357 0.01411 0.01476 Eigenvalues --- 0.01740 0.01785 0.01881 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02129 Eigenvalues --- 0.02130 0.02147 0.02162 0.02166 0.02191 Eigenvalues --- 0.02199 0.02227 0.02234 0.02253 0.02391 Eigenvalues --- 0.02445 0.02535 0.02925 0.03769 0.04515 Eigenvalues --- 0.04771 0.04896 0.05343 0.05509 0.05599 Eigenvalues --- 0.05626 0.05829 0.05905 0.06346 0.07142 Eigenvalues --- 0.07934 0.08280 0.08420 0.09432 0.12488 Eigenvalues --- 0.14483 0.15274 0.15461 0.15982 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16028 0.16077 0.16137 0.16217 0.17368 Eigenvalues --- 0.17993 0.19010 0.19627 0.20343 0.21941 Eigenvalues --- 0.22399 0.22739 0.22899 0.23880 0.23937 Eigenvalues --- 0.24274 0.24350 0.24834 0.24998 0.25017 Eigenvalues --- 0.25202 0.25453 0.25742 0.25934 0.26220 Eigenvalues --- 0.26713 0.27866 0.28538 0.29387 0.30151 Eigenvalues --- 0.31255 0.31752 0.33661 0.34293 0.34450 Eigenvalues --- 0.34539 0.34677 0.34683 0.34816 0.35106 Eigenvalues --- 0.35350 0.35437 0.35444 0.35530 0.35559 Eigenvalues --- 0.35632 0.35681 0.35728 0.35911 0.36089 Eigenvalues --- 0.36760 0.40731 0.41094 0.41201 0.41702 Eigenvalues --- 0.42018 0.42693 0.44069 0.44428 0.45221 Eigenvalues --- 0.45651 0.46136 0.46481 0.47003 0.47118 Eigenvalues --- 0.47610 0.47958 0.48378 0.49779 0.50205 Eigenvalues --- 0.51362 0.53034 0.53695 0.54861 0.59966 Eigenvalues --- 0.62488 0.63547 1.25687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.16523571D-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= 7.75973129D-04 Quartic linear search produced a step of -0.70232. Iteration 1 RMS(Cart)= 0.00027346 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 3.33926 0.00000 -0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 -0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64262 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R31 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 0.00000 2.78610 R34 2.62607 -0.00000 -0.00000 -0.00000 -0.00000 2.62607 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 -0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.62220 0.00000 -0.00000 0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 0.00000 2.04931 R45 2.62417 0.00000 -0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 -0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 -0.00000 0.00000 2.70555 A1 1.55745 -0.00000 -0.00000 0.00000 -0.00000 1.55745 A2 1.87646 0.00000 -0.00000 0.00001 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 -0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79257 0.00000 -0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 0.00000 1.79281 A9 1.87051 0.00000 -0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 -0.00000 0.00000 0.00000 1.90414 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 -0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 0.00000 0.00000 1.95464 A22 1.88950 0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A24 1.89631 0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 0.00000 -0.00000 0.00000 0.00000 1.94211 A26 1.90687 -0.00000 0.00000 -0.00000 0.00000 1.90687 A27 2.14605 -0.00000 -0.00000 0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 0.00000 2.02759 A30 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 -0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 0.00000 0.00001 0.00001 2.19734 A39 2.08119 -0.00000 0.00000 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2.10437 -0.00000 0.00000 -0.00001 -0.00001 2.10436 A59 2.25166 -0.00000 -0.00000 0.00001 0.00001 2.25166 A60 2.06881 0.00000 -0.00000 0.00000 0.00000 2.06881 A61 2.08454 -0.00000 -0.00000 0.00000 -0.00000 2.08454 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 -0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 -0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 -0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 -0.00000 0.00000 0.00001 0.00001 2.10064 A71 2.07131 -0.00000 -0.00000 -0.00001 -0.00001 2.07130 A72 2.11115 0.00000 -0.00000 0.00000 0.00000 2.11115 A73 2.07465 0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 -0.00000 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-3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 0.00002 0.00002 3.13896 D120 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00195 D121 0.00091 0.00000 -0.00000 -0.00001 -0.00001 0.00090 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00001 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001813 0.000006 NO RMS Displacement 0.000273 0.000004 NO Predicted change in Energy=-3.860310D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761302 -1.785245 2.572945 2 9 0 -3.575961 -1.126027 1.748537 3 9 0 -7.051383 -1.124955 -1.411153 4 8 0 -0.882145 0.266486 -1.285270 5 7 0 -2.115586 2.064122 0.705593 6 7 0 1.549889 -1.023386 0.242582 7 7 0 -1.794330 2.768383 -0.415877 8 7 0 -3.442111 3.817356 0.726227 9 7 0 8.661452 1.011286 -1.652023 10 6 0 -1.571932 -0.220241 -0.149360 11 6 0 -0.893985 -1.579006 0.258496 12 6 0 -1.436437 0.809706 1.008365 13 6 0 -3.058004 -0.467599 -0.480745 14 6 0 -0.817088 -2.549918 -0.934242 15 6 0 0.478252 -1.405672 0.870503 16 6 0 -3.986889 -0.904030 0.469125 17 6 0 -3.548257 -0.266407 -1.777167 18 6 0 2.663826 -0.995059 1.065006 19 6 0 -5.327204 -1.132324 0.191376 20 6 0 -4.886025 -0.481745 -2.108357 21 6 0 -3.098612 2.706259 1.366482 22 6 0 2.423539 -1.377062 2.363695 23 6 0 -5.753533 -0.911283 -1.112665 24 6 0 3.958279 -0.571921 0.500184 25 6 0 -2.620949 3.804858 -0.356477 26 6 0 5.141375 -0.593979 1.261612 27 6 0 4.025001 -0.131681 -0.834043 28 6 0 6.350261 -0.188310 0.714366 29 6 0 5.229327 0.275928 -1.392434 30 6 0 6.403529 0.251194 -0.620718 31 6 0 7.648658 0.670262 -1.189788 32 1 0 -1.535276 -2.019439 1.026470 33 1 0 -0.376985 1.023086 1.163658 34 1 0 -1.864357 0.423909 1.932596 35 1 0 -0.165979 -2.147791 -1.711308 36 1 0 -1.809410 -2.719875 -1.358849 37 1 0 -0.415417 -3.512145 -0.605576 38 1 0 -1.066901 1.224774 -1.353665 39 1 0 -2.850946 0.060860 -2.538567 40 1 0 -6.007432 -1.468717 0.964035 41 1 0 -5.253103 -0.322566 -3.115618 42 1 0 -3.519709 2.338823 2.291501 43 1 0 3.112731 -1.438521 3.192727 44 1 0 -2.623576 4.572630 -1.117668 45 1 0 5.124364 -0.934617 2.291030 46 1 0 3.117143 -0.112936 -1.424572 47 1 0 7.254875 -0.210975 1.311921 48 1 0 5.267318 0.614321 -2.422111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463862 0.000000 3 F 8.794718 4.697042 0.000000 4 O 4.668655 4.289490 6.325460 0.000000 5 N 5.155688 3.660257 6.246032 2.952357 0.000000 6 N 2.575440 5.343480 8.759396 3.148474 4.814852 7 N 6.016631 4.798472 6.617043 2.801325 1.362676 8 N 7.243492 5.049760 6.482413 4.817492 2.198618 9 N 9.385271 12.879682 15.859215 9.579638 11.082029 10 C 3.912053 2.904926 5.695174 1.415275 2.498964 11 C 2.852926 3.101356 6.395892 2.406074 3.868409 12 C 3.743225 2.978671 6.412846 2.421382 1.458244 13 C 5.064416 2.381493 4.152692 2.433209 2.950451 14 C 3.921276 4.103188 6.412830 2.838940 5.066017 15 C 1.767060 4.157618 7.872748 3.048631 4.335282 16 C 5.267629 1.361998 3.602135 3.753325 3.516762 17 C 6.308933 3.629092 3.625322 2.762986 3.694322 18 C 2.553013 6.278480 10.026640 4.437251 5.685996 19 C 6.570242 2.343425 2.353921 4.888324 4.560283 20 C 7.450235 4.123954 2.364019 4.155524 4.698413 21 C 6.043848 3.880754 6.165861 4.230486 1.347388 22 C 1.724364 6.036177 10.202312 5.190736 5.932513 23 C 7.535954 3.602001 1.348764 5.014714 5.039222 24 C 3.998644 7.657036 11.188016 5.226899 6.624406 25 C 7.160334 5.445803 6.711493 4.050454 2.100844 26 C 4.724802 8.747121 12.493556 6.596196 7.748429 27 C 4.999357 8.089071 11.135795 4.943908 6.700660 28 C 6.102540 10.023907 13.601441 7.517518 8.760371 29 C 6.319487 9.453268 12.360366 6.112418 7.845197 30 C 6.795683 10.348930 13.548182 7.315935 8.810286 31 C 8.223342 11.741060 14.810908 8.540886 10.043694 32 H 2.778615 2.341786 6.096683 3.316048 4.137052 33 H 3.341932 3.897976 7.469358 2.612446 2.077574 34 H 3.490629 2.316414 6.362773 3.368113 2.063722 35 H 4.398422 4.964122 6.967429 2.554042 5.232838 36 H 4.789687 3.913682 5.479488 3.127873 5.219416 37 H 3.803926 4.607000 7.098146 3.867540 5.975324 38 H 5.274543 4.630908 6.429506 0.978330 2.458616 39 H 6.525641 4.507062 4.507870 2.342907 3.883090 40 H 6.964520 2.577776 2.617160 5.859938 5.262529 41 H 8.406679 5.207530 2.604388 4.775190 5.490169 42 H 5.950983 3.507587 6.179007 4.903531 2.135912 43 H 2.456332 6.849959 11.162582 6.238472 6.766804 44 H 8.093244 6.449563 7.221777 4.647962 3.142443 45 H 4.454139 8.719323 12.727576 7.093004 7.995181 46 H 4.932216 7.476137 10.218771 4.019660 6.054639 47 H 6.799632 10.878188 14.591761 8.554791 9.661741 48 H 7.142317 9.931098 12.481887 6.263329 8.148112 6 7 8 9 10 6 N 0.000000 7 N 5.098518 0.000000 8 N 6.970420 2.262725 0.000000 9 N 7.635689 10.674213 12.650151 0.000000 10 C 3.247218 3.008716 4.535021 10.416180 0.000000 11 C 2.506289 4.490567 5.986020 10.082959 1.572323 12 C 3.586752 2.448054 3.626057 10.444408 1.555467 13 C 4.697316 3.474573 4.468239 11.870326 1.542534 14 C 3.052506 5.432130 7.084496 10.150867 2.571619 15 C 1.299551 4.923631 6.532234 8.897729 2.578492 16 C 5.542696 4.367741 4.759660 12.967198 2.584977 17 C 5.535656 3.760229 4.791176 12.277017 2.560810 18 C 1.384933 6.019275 7.781810 6.883254 4.474000 19 C 6.878146 5.297685 5.323436 14.271499 3.879441 20 C 6.873229 4.794413 5.348086 13.637137 3.858661 21 C 6.064814 2.209482 1.327574 12.259014 3.632208 22 C 2.321093 6.534613 8.004319 7.793700 4.859780 23 C 7.428946 5.449839 5.575322 14.552628 4.346410 24 C 2.463843 6.714858 8.607126 5.409101 5.579321 25 C 6.408331 1.327067 1.358938 11.695087 4.164704 26 C 3.757870 7.888185 9.665544 4.843251 6.870154 27 C 2.842612 6.515355 8.589941 4.844806 5.639352 28 C 4.895254 8.738070 10.579983 3.518583 7.969202 29 C 4.230811 7.516499 9.603347 3.519605 6.931705 30 C 5.091922 8.578059 10.557859 2.596063 8.003275 31 C 6.489616 9.704178 11.686764 1.164350 9.321736 32 H 3.335393 5.007067 6.147710 10.969634 2.149659 33 H 2.957917 2.747701 4.170645 9.466865 2.167435 34 H 4.075277 3.319155 3.931935 11.134952 2.198859 35 H 2.833051 5.338393 7.228941 9.375864 2.851637 36 H 4.089932 5.568699 7.053272 11.119643 2.787011 37 H 3.282639 6.432917 8.040905 10.195392 3.518848 38 H 3.801292 1.947134 4.085224 9.735268 1.947685 39 H 5.317680 3.599018 5.011947 11.585533 2.724556 40 H 7.604729 6.132487 5.880476 15.105308 4.740464 41 H 7.619013 5.367093 5.931141 14.054754 4.728655 42 H 6.418983 3.239035 2.154567 12.872234 4.037381 43 H 3.364248 7.402656 8.756358 7.762825 5.882161 44 H 7.112207 2.106054 2.154156 11.845698 5.001519 45 H 4.120787 8.301077 9.920400 5.643155 7.162835 46 H 2.462643 5.782910 7.943359 5.661711 4.860567 47 H 5.860918 9.682457 11.445348 3.501049 8.946952 48 H 4.858184 7.650610 9.799266 3.502965 7.255152 11 12 13 14 15 11 C 0.000000 12 C 2.561738 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539873 3.929935 3.092477 0.000000 15 C 1.512492 2.931372 3.900123 2.498862 0.000000 16 C 3.172698 3.119691 1.398411 3.837450 4.511123 17 C 3.593327 3.657457 1.400548 3.658446 4.951854 18 C 3.694519 4.480239 5.950370 4.304805 2.232301 19 C 4.456171 4.424593 2.458226 4.859808 5.851432 20 C 4.768895 4.825087 2.447648 4.712975 6.205056 21 C 4.944847 2.547153 3.672502 6.174632 5.472470 22 C 3.934286 4.638781 6.242217 4.770078 2.452464 23 C 5.093245 5.108609 2.803936 5.204368 6.558393 24 C 4.961562 5.591968 7.085290 5.364157 3.597619 25 C 5.687406 3.498114 4.296551 6.631056 6.185479 26 C 6.196942 6.730682 8.383412 6.644603 4.749371 27 C 5.242596 5.840204 7.099762 5.413293 4.136177 28 C 7.390599 7.855899 9.487979 7.724377 5.998903 29 C 6.607670 7.105010 8.370416 6.689879 5.524616 30 C 7.574719 8.026887 9.489830 7.751248 6.330707 31 C 8.951730 9.348276 10.790277 9.061110 7.743967 32 H 1.093170 2.830929 2.645488 2.154436 2.110766 33 H 2.803121 1.091826 3.480526 4.166681 2.591570 34 H 2.784942 1.089108 2.836159 4.261359 3.156458 35 H 2.175692 4.213962 3.563865 1.090633 2.762521 36 H 2.180686 4.266235 2.720810 1.092647 3.454061 37 H 2.170870 4.725006 4.033375 1.093271 2.722991 38 H 3.238849 2.426525 2.755106 3.806130 3.775403 39 H 3.787138 3.891315 2.134659 3.677852 4.985582 40 H 5.163070 5.107560 3.433475 5.631351 6.486665 41 H 5.653777 5.732035 3.432499 5.421967 7.064752 42 H 5.135846 2.885248 3.971716 6.450532 5.658990 43 H 4.968221 5.524571 7.246727 5.806079 3.512020 44 H 6.536661 4.482066 5.098853 7.350356 7.022411 45 H 6.384900 6.908835 8.651704 6.950714 4.881203 46 H 4.590340 5.244573 6.256919 4.653760 3.728577 47 H 8.329774 8.756303 10.470672 8.698994 6.895271 48 H 7.068096 7.533039 8.616869 7.017561 6.152791 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677976 6.870142 0.000000 19 C 1.387699 2.790991 8.039816 0.000000 20 C 2.762279 1.394877 8.205728 2.430363 0.000000 21 C 3.824718 4.349880 6.855388 4.591537 5.043086 22 C 6.701249 7.351370 1.374867 8.053129 8.615716 23 C 2.371317 2.391793 8.694895 1.389654 1.388696 24 C 7.952166 7.850334 1.474340 9.307503 9.221406 25 C 4.972025 4.410608 7.279332 5.656830 5.155058 26 C 9.167844 9.211470 2.517493 10.536905 10.579132 27 C 8.153843 7.632946 2.490905 9.461317 9.008485 28 C 10.364800 10.207570 3.789934 11.727228 11.589133 29 C 9.476093 8.802734 3.773091 10.767171 10.168921 30 C 10.511094 10.032115 4.287213 11.839921 11.410710 31 C 11.858176 11.251367 5.718911 13.173076 12.620981 32 H 2.750487 3.871123 4.322418 3.982848 4.839335 33 H 4.150609 4.513115 3.650914 5.485963 5.770792 34 H 2.900054 4.132118 4.823963 4.176724 5.126401 35 H 4.571715 3.870884 4.128499 5.593713 5.021174 36 H 3.373455 3.036130 5.372141 4.159134 3.877699 37 H 4.551116 4.660700 4.313734 5.515826 5.606069 38 H 4.047308 2.925765 4.969502 5.108155 4.250586 39 H 3.356723 1.083086 6.671837 3.874033 2.149662 40 H 2.155551 3.873923 8.684772 1.082992 3.416323 41 H 3.846009 2.168204 8.978175 3.405497 1.083817 42 H 3.749054 4.831366 7.131280 4.441444 5.401960 43 H 7.622879 8.393000 2.219317 8.962944 9.643495 44 H 5.862622 4.970538 7.982471 6.447457 5.625553 45 H 9.291673 9.602660 2.749733 10.662219 10.943837 46 H 7.394538 6.676484 2.679858 8.657797 8.040789 47 H 11.294595 11.236244 4.664063 12.665434 12.616381 48 H 9.813510 8.882904 4.639856 11.051017 10.217151 21 22 23 24 25 21 C 0.000000 22 C 6.939892 0.000000 23 C 5.126537 8.897558 0.000000 24 C 7.829218 2.544868 9.850672 0.000000 25 C 2.098492 7.726480 5.711995 7.948353 0.000000 26 C 8.876934 3.035530 11.155129 1.407116 9.067616 27 C 7.977599 3.786976 9.813518 1.406565 7.739061 28 C 9.903787 4.421829 12.262242 2.431997 9.877991 29 C 9.103444 4.971251 11.050383 2.432369 8.669105 30 C 10.013341 5.234336 12.222419 2.813040 9.702554 31 C 11.233148 6.642338 13.495405 4.244752 10.769630 32 H 4.989173 4.227651 4.857736 5.705386 6.083886 33 H 3.206472 3.878626 6.150666 4.666772 3.883869 34 H 2.655747 4.670695 5.116839 6.078369 4.152482 35 H 6.452513 4.889302 5.753962 4.937972 6.580006 36 H 6.207448 5.794681 4.346001 6.429303 6.650977 37 H 7.053871 4.629775 5.959623 5.384871 7.646238 38 H 3.704301 5.724638 5.156098 5.649540 3.172740 39 H 4.723227 7.343022 3.376873 7.483312 4.339577 40 H 5.104275 8.546854 2.165151 10.016726 6.404890 41 H 5.822786 9.490293 2.146821 9.898776 5.619317 42 H 1.080736 7.009651 5.209751 8.222016 3.157343 43 H 7.687337 1.079841 9.870411 2.952242 8.541953 44 H 3.143247 8.543541 6.314266 8.509093 1.081153 45 H 9.040360 2.737790 11.397996 2.167586 9.458424 46 H 7.373836 4.053402 8.911989 2.150085 7.029626 47 H 10.756762 5.080138 13.250952 3.414197 10.790846 48 H 9.419046 5.912413 11.202735 3.414757 8.756205 26 27 28 29 30 26 C 0.000000 27 C 2.419045 0.000000 28 C 1.387607 2.794210 0.000000 29 C 2.794358 1.388649 2.431176 0.000000 30 C 2.418785 2.418573 1.406574 1.405314 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431713 32 H 6.831171 6.159693 8.101367 7.541861 8.419836 33 H 5.751243 4.970088 6.850196 6.206657 7.053736 34 H 7.111019 6.530506 8.326995 7.835692 8.654893 35 H 6.278582 4.732717 7.223908 5.923295 7.078344 36 H 7.726555 6.404258 8.791318 7.649822 8.764956 37 H 6.548284 5.585432 7.652746 6.843375 7.788516 38 H 6.977838 5.295039 7.828656 6.367440 7.569174 39 H 8.873971 7.086686 9.762472 8.163987 9.453025 40 H 11.187029 10.279614 12.426357 11.612988 12.629390 41 H 11.281799 9.556424 12.219856 10.639967 11.934438 42 H 9.201977 8.532002 10.309707 9.714553 10.550349 43 H 2.925381 4.330698 4.264611 5.333200 5.312895 44 H 9.625450 8.149513 10.322435 8.955737 10.020499 45 H 1.084447 3.408722 2.132058 3.878704 3.394214 46 H 3.397720 1.083182 3.877343 2.147922 3.402808 47 H 2.148512 3.878599 1.084395 3.413716 2.161824 48 H 3.878874 2.149844 3.413864 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.371030 3.258438 0.000000 34 H 10.015359 2.626654 1.778357 0.000000 35 H 8.323578 3.063801 4.285372 4.772438 0.000000 36 H 10.048714 2.501101 4.735466 4.551924 1.775492 37 H 9.102919 2.479078 4.868263 4.902476 1.773788 38 H 8.734718 4.050844 2.617933 3.475173 3.509097 39 H 10.603407 4.332219 4.555527 4.593088 3.573729 40 H 13.989388 4.506370 6.160427 4.656739 6.460741 41 H 13.082430 5.818807 6.625671 6.125790 5.584117 42 H 11.816763 4.953052 3.588859 2.556540 6.884743 43 H 6.650416 5.160824 4.728081 5.461499 5.941596 44 H 10.988743 7.016915 4.780259 5.205037 7.180268 45 H 4.589531 6.864893 5.947134 7.128554 6.743755 46 H 4.604687 5.593511 4.494265 6.031096 3.873209 47 H 2.681453 8.978796 7.732411 9.162352 8.243801 48 H 2.681889 8.068748 6.699476 8.358260 6.136385 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839677 0.000000 39 H 3.195156 4.736519 2.437520 0.000000 40 H 4.958284 6.157102 6.085678 4.956938 0.000000 41 H 4.548885 6.314818 4.798232 2.500073 4.304212 42 H 6.468432 7.229351 4.532615 5.381999 4.737964 43 H 6.825407 5.583444 6.725484 8.406028 9.388575 44 H 7.341776 8.396534 3.699604 4.735685 7.230618 45 H 8.036540 6.761889 7.501901 9.376648 11.223326 46 H 5.574170 4.970347 4.393259 6.073654 9.528980 47 H 9.776955 8.567841 8.855432 10.817937 13.326354 48 H 7.894774 7.254033 6.452639 8.137941 11.955125 41 42 43 44 45 41 H 0.000000 42 H 6.270932 0.000000 43 H 10.536971 7.685687 0.000000 44 H 5.905012 4.173173 9.360484 0.000000 45 H 11.717434 9.243127 2.261337 10.098493 0.000000 46 H 8.541932 7.991754 4.803816 7.416507 4.302301 47 H 13.268952 11.115426 4.711863 11.241422 2.453852 48 H 10.584799 10.119480 6.354747 8.923900 4.963199 46 47 48 46 H 0.000000 47 H 4.961737 0.000000 48 H 2.479362 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691275 0.0621619 0.0589694 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8350567284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000001 -0.000014 0.000001 Rot= 1.000000 -0.000008 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= 0.000003 -0.000013 -0.000004 Rot= 1.000000 -0.000009 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2344 1804. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2893 1210. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 5 cycles NFock= 5 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 0.000000085 -0.000001781 -0.000001474 2 9 0.000000347 -0.000002460 -0.000000426 3 9 -0.000000132 0.000000535 -0.000000171 4 8 -0.000000088 0.000001115 0.000000683 5 7 0.000000364 -0.000000421 0.000003198 6 7 0.000000071 0.000000046 -0.000000695 7 7 -0.000001168 -0.000000176 0.000002252 8 7 -0.000000107 -0.000001852 0.000004788 9 7 -0.000000806 0.000002740 0.000000162 10 6 -0.000000368 -0.000000001 0.000000028 11 6 0.000000382 -0.000000532 -0.000001642 12 6 0.000000527 -0.000001262 0.000001111 13 6 0.000000020 0.000000403 0.000000148 14 6 0.000000295 0.000001315 -0.000002560 15 6 0.000001141 -0.000001608 -0.000001572 16 6 0.000000227 -0.000000999 -0.000000272 17 6 -0.000000297 0.000001370 0.000000157 18 6 0.000000086 -0.000000698 -0.000001666 19 6 -0.000000202 -0.000000977 -0.000000637 20 6 -0.000000397 0.000001584 0.000000315 21 6 -0.000001094 -0.000002419 0.000003148 22 6 0.000000651 -0.000002751 -0.000001852 23 6 0.000000247 0.000000478 0.000000196 24 6 0.000000253 0.000000148 -0.000001028 25 6 0.000000188 0.000000491 0.000004806 26 6 0.000000363 -0.000000900 -0.000001509 27 6 -0.000000232 0.000001761 -0.000000585 28 6 -0.000000259 0.000000007 -0.000000961 29 6 -0.000000427 0.000002053 -0.000000227 30 6 -0.000000195 0.000001423 -0.000000411 31 6 0.000000438 0.000002609 -0.000000667 32 1 0.000000138 -0.000001508 -0.000002116 33 1 0.000000079 -0.000001222 0.000001160 34 1 0.000000205 -0.000002449 0.000000899 35 1 -0.000000124 0.000001911 -0.000002182 36 1 0.000000039 0.000001087 -0.000002563 37 1 0.000000508 0.000000646 -0.000003616 38 1 -0.000000386 0.000001309 0.000001787 39 1 -0.000000406 0.000002288 0.000000593 40 1 0.000000401 -0.000001847 -0.000000558 41 1 -0.000000406 0.000002651 0.000000499 42 1 0.000000012 -0.000002890 0.000003174 43 1 0.000000809 -0.000002924 -0.000001907 44 1 -0.000000812 0.000000904 0.000005404 45 1 0.000000297 -0.000001956 -0.000001525 46 1 -0.000000140 0.000001911 -0.000000516 47 1 0.000000320 -0.000000475 -0.000001053 48 1 -0.000000447 0.000003322 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005404 RMS 0.000001505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000953 RMS 0.000000190 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= 4.11D-10 DEPred=-3.86D-10 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.00D-03 DXMaxT set to 8.93D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00060 0.00240 0.00309 0.00462 0.00522 Eigenvalues --- 0.00730 0.00964 0.01351 0.01408 0.01477 Eigenvalues --- 0.01742 0.01787 0.01879 0.01999 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02119 0.02129 Eigenvalues --- 0.02130 0.02147 0.02162 0.02166 0.02191 Eigenvalues --- 0.02200 0.02227 0.02234 0.02255 0.02389 Eigenvalues --- 0.02445 0.02538 0.02927 0.03771 0.04633 Eigenvalues --- 0.04783 0.04893 0.05396 0.05512 0.05624 Eigenvalues --- 0.05672 0.05845 0.05906 0.06373 0.07204 Eigenvalues --- 0.07937 0.08277 0.08394 0.09428 0.12578 Eigenvalues --- 0.14637 0.15266 0.15484 0.15989 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16024 0.16106 0.16138 0.16177 0.17375 Eigenvalues --- 0.17989 0.18965 0.19647 0.20419 0.21964 Eigenvalues --- 0.22395 0.22734 0.22915 0.23927 0.23943 Eigenvalues --- 0.24225 0.24345 0.24798 0.24991 0.25001 Eigenvalues --- 0.25214 0.25488 0.25746 0.25963 0.26290 Eigenvalues --- 0.26765 0.27888 0.28466 0.29251 0.30225 Eigenvalues --- 0.31202 0.31770 0.33475 0.34259 0.34444 Eigenvalues --- 0.34543 0.34652 0.34681 0.34817 0.35110 Eigenvalues --- 0.35303 0.35436 0.35447 0.35532 0.35547 Eigenvalues --- 0.35629 0.35677 0.35702 0.35915 0.36099 Eigenvalues --- 0.36442 0.40730 0.41120 0.41197 0.41701 Eigenvalues --- 0.42070 0.42644 0.44114 0.44459 0.45190 Eigenvalues --- 0.45647 0.46121 0.46486 0.46942 0.47115 Eigenvalues --- 0.47465 0.48049 0.48357 0.49537 0.50438 Eigenvalues --- 0.51330 0.53068 0.53672 0.54902 0.60010 Eigenvalues --- 0.62493 0.63185 1.25683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.80477232D-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: 0.14030 0.85970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023347 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 0.00000 -0.00000 2.50875 R14 2.56802 0.00000 -0.00000 0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 -0.00000 0.00000 -0.00000 2.06579 R22 2.06325 0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 -0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 0.00000 2.64261 R25 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 0.00000 -0.00000 2.06598 R29 2.62237 0.00000 -0.00000 0.00000 0.00000 2.62237 R30 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R31 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R32 2.59812 0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 -0.00000 -0.00000 2.78610 R34 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 0.00000 2.65566 R50 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1.05727 -0.00000 -0.00003 -0.00000 -0.00003 1.05724 D62 -1.02961 -0.00000 -0.00003 -0.00001 -0.00003 -1.02965 D63 1.96331 -0.00000 -0.00001 -0.00001 -0.00002 1.96329 D64 -1.21805 0.00000 -0.00002 -0.00000 -0.00002 -1.21807 D65 -2.13016 -0.00000 -0.00002 -0.00001 -0.00003 -2.13019 D66 0.97166 -0.00000 -0.00002 -0.00000 -0.00002 0.97164 D67 -0.07367 -0.00000 -0.00002 -0.00001 -0.00003 -0.07370 D68 3.02815 -0.00000 -0.00002 -0.00000 -0.00002 3.02813 D69 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D70 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D71 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D72 -0.00476 -0.00000 -0.00000 0.00000 -0.00000 -0.00476 D73 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D74 0.00719 0.00000 -0.00000 -0.00000 -0.00000 0.00718 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 0.00000 0.00000 -3.12971 D77 -3.13884 0.00000 -0.00000 0.00000 0.00000 -3.13884 D78 0.00291 0.00000 -0.00000 0.00000 0.00000 0.00291 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D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13896 -0.00000 -0.00002 -0.00000 -0.00002 3.13895 D120 -0.00195 -0.00000 -0.00001 0.00000 -0.00001 -0.00196 D121 0.00090 0.00000 0.00001 0.00000 0.00001 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 0.00000 0.00000 0.00001 3.14158 D124 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001551 0.000006 NO RMS Displacement 0.000233 0.000004 NO Predicted change in Energy=-4.960183D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785135 2.573002 2 9 0 -3.575939 -1.125950 1.748584 3 9 0 -7.051392 -1.125016 -1.411072 4 8 0 -0.882151 0.266434 -1.285308 5 7 0 -2.115580 2.064142 0.705494 6 7 0 1.549892 -1.023392 0.242605 7 7 0 -1.794333 2.768364 -0.416004 8 7 0 -3.442134 3.817353 0.726055 9 7 0 8.661449 1.011333 -1.651972 10 6 0 -1.571928 -0.220250 -0.149373 11 6 0 -0.893981 -1.579002 0.258525 12 6 0 -1.436418 0.809743 1.008309 13 6 0 -3.058004 -0.467618 -0.480733 14 6 0 -0.817072 -2.549941 -0.934189 15 6 0 0.478251 -1.405647 0.870538 16 6 0 -3.986880 -0.904007 0.469167 17 6 0 -3.548270 -0.266485 -1.777159 18 6 0 2.663825 -0.995042 1.065032 19 6 0 -5.327198 -1.132314 0.191441 20 6 0 -4.886042 -0.481837 -2.108326 21 6 0 -3.098624 2.706284 1.366350 22 6 0 2.423531 -1.376980 2.363738 23 6 0 -5.753540 -0.911330 -1.112606 24 6 0 3.958281 -0.571921 0.500204 25 6 0 -2.620966 3.804830 -0.356644 26 6 0 5.141455 -0.594417 1.261495 27 6 0 4.024924 -0.131254 -0.833886 28 6 0 6.350341 -0.188731 0.714259 29 6 0 5.229249 0.276369 -1.392268 30 6 0 6.403528 0.251215 -0.620682 31 6 0 7.648656 0.670297 -1.189744 32 1 0 -1.535278 -2.019418 1.026505 33 1 0 -0.376965 1.023136 1.163572 34 1 0 -1.864319 0.423982 1.932563 35 1 0 -0.165983 -2.147816 -1.711272 36 1 0 -1.809395 -2.719935 -1.358779 37 1 0 -0.415372 -3.512149 -0.605503 38 1 0 -1.066905 1.224721 -1.353735 39 1 0 -2.850966 0.060748 -2.538580 40 1 0 -6.007417 -1.468673 0.964121 41 1 0 -5.253130 -0.322703 -3.115590 42 1 0 -3.519719 2.338877 2.291381 43 1 0 3.112716 -1.438365 3.192782 44 1 0 -2.623601 4.572575 -1.117863 45 1 0 5.124504 -0.935437 2.290788 46 1 0 3.117007 -0.112187 -1.424315 47 1 0 7.255017 -0.211737 1.311707 48 1 0 5.267181 0.615099 -2.421837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668659 4.289490 6.325463 0.000000 5 N 5.155665 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343466 8.759398 3.148492 4.814854 7 N 6.016619 4.798462 6.617041 2.801325 1.362676 8 N 7.243469 5.049724 6.482366 4.817481 2.198617 9 N 9.385265 12.879651 15.859237 9.579646 11.081986 10 C 3.912043 2.904925 5.695174 1.415275 2.498960 11 C 2.852929 3.101359 6.395887 2.406075 3.868408 12 C 3.743203 2.978668 6.412848 2.421379 1.458243 13 C 5.064399 2.381493 4.152691 2.433210 2.950442 14 C 3.921292 4.103214 6.412844 2.838924 5.066009 15 C 1.767060 4.157601 7.872739 3.048643 4.335278 16 C 5.267599 1.361998 3.602135 3.753326 3.516749 17 C 6.308921 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278458 10.026636 4.437270 5.685999 19 C 6.570210 2.343426 2.353921 4.888325 4.560271 20 C 7.450217 4.123955 2.364019 4.155527 4.698409 21 C 6.043820 3.880715 6.165818 4.230474 1.347388 22 C 1.724365 6.036146 10.202295 5.190749 5.932506 23 C 7.535928 3.602001 1.348764 5.014716 5.039213 24 C 3.998643 7.657014 11.188019 5.226918 6.624406 25 C 7.160319 5.445783 6.711474 4.050450 2.100845 26 C 4.724799 8.747156 12.493585 6.596295 7.748654 27 C 4.999353 8.088985 11.135775 4.943816 6.700391 28 C 6.102536 10.023933 13.601474 7.517605 8.760555 29 C 6.319482 9.453189 12.360355 6.112344 7.844951 30 C 6.795677 10.348902 13.548196 7.315947 8.810258 31 C 8.223336 11.741031 14.810926 8.540896 10.043657 32 H 2.778624 2.341790 6.096659 3.316048 4.137060 33 H 3.341930 3.897979 7.469359 2.612437 2.077573 34 H 3.490583 2.316415 6.362784 3.368111 2.063723 35 H 4.398450 4.964132 6.967430 2.554005 5.232807 36 H 4.789693 3.913716 5.479510 3.127872 5.219422 37 H 3.803946 4.607044 7.098176 3.867520 5.975320 38 H 5.274540 4.630905 6.429513 0.978330 2.458612 39 H 6.525636 4.507062 4.507870 2.342910 3.883091 40 H 6.964482 2.577776 2.617160 5.859939 5.262516 41 H 8.406664 5.207530 2.604387 4.775194 5.490167 42 H 5.950949 3.507537 6.178951 4.903518 2.135913 43 H 2.456337 6.849920 11.162560 6.238477 6.766774 44 H 8.093233 6.449546 7.221762 4.647960 3.142443 45 H 4.454132 8.719403 12.727614 7.093156 7.995590 46 H 4.932211 7.475996 10.218724 4.019445 6.054128 47 H 6.799630 10.878246 14.591810 8.554919 9.662049 48 H 7.142311 9.930983 12.481862 6.263190 8.147704 6 7 8 9 10 6 N 0.000000 7 N 5.098532 0.000000 8 N 6.970428 2.262725 0.000000 9 N 7.635691 10.674182 12.650118 0.000000 10 C 3.247221 3.008716 4.535007 10.416171 0.000000 11 C 2.506286 4.490570 5.986010 10.082960 1.572323 12 C 3.586744 2.448053 3.626056 10.444360 1.555466 13 C 4.697320 3.474570 4.468207 11.870328 1.542534 14 C 3.052494 5.432120 7.084476 10.150875 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578492 16 C 5.542691 4.367734 4.759620 12.967188 2.584977 17 C 5.535667 3.760232 4.791146 12.277041 2.560811 18 C 1.384932 6.019291 7.781825 6.883251 4.474001 19 C 6.878143 5.297680 5.323390 14.271497 3.879441 20 C 6.873238 4.794416 5.348048 13.637167 3.858662 21 C 6.064815 2.209483 1.327574 12.258974 3.632192 22 C 2.321093 6.534617 8.004320 7.793689 4.859778 23 C 7.428948 5.449837 5.575276 14.552644 4.346410 24 C 2.463843 6.714872 8.607141 5.409099 5.579322 25 C 6.408345 1.327067 1.358938 11.695058 4.164699 26 C 3.757856 7.888439 9.665838 4.843251 6.870231 27 C 2.842627 6.515072 8.589637 4.844805 5.639258 28 C 4.895245 8.738285 10.580237 3.518583 7.969266 29 C 4.230823 7.516239 9.603060 3.519604 6.931626 30 C 5.091923 8.578046 10.557846 2.596063 8.003269 31 C 6.489617 9.704154 11.686739 1.164350 9.321729 32 H 3.335392 5.007075 6.147705 10.969637 2.149660 33 H 2.957911 2.747693 4.170651 9.466803 2.167434 34 H 4.075253 3.319155 3.931937 11.134885 2.198860 35 H 2.833053 5.338358 7.228898 9.375889 2.851617 36 H 4.089927 5.568706 7.053263 11.119663 2.787020 37 H 3.282600 6.432907 8.040892 10.195375 3.518846 38 H 3.801307 1.947133 4.085215 9.735263 1.947685 39 H 5.317697 3.599026 5.011926 11.585568 2.724557 40 H 7.604721 6.132480 5.880428 15.105298 4.740463 41 H 7.619026 5.367098 5.931105 14.054798 4.728656 42 H 6.418979 3.239035 2.154567 12.872189 4.037363 43 H 3.364248 7.402637 8.756334 7.762803 5.882150 44 H 7.112226 2.106055 2.154156 11.845678 5.001516 45 H 4.120757 8.301517 9.920923 5.643160 7.162966 46 H 2.462675 5.782347 7.942777 5.661710 4.860378 47 H 5.860905 9.682805 11.445767 3.501049 8.947055 48 H 4.858204 7.650157 9.798767 3.502963 7.255020 11 12 13 14 15 11 C 0.000000 12 C 2.561741 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929932 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172698 3.119690 1.398411 3.837471 4.511112 17 C 3.593322 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480230 5.950370 4.304793 2.232299 19 C 4.456169 4.424593 2.458226 4.859830 5.851421 20 C 4.768889 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672468 6.174615 5.472462 22 C 3.934287 4.638766 6.242210 4.770081 2.452464 23 C 5.093241 5.108611 2.803935 5.204382 6.558386 24 C 4.961558 5.591953 7.085293 5.364144 3.597618 25 C 5.687404 3.498113 4.296535 6.631042 6.185483 26 C 6.196922 6.730839 8.383470 6.644483 4.749359 27 C 5.242610 5.839984 7.099699 5.413413 4.136185 28 C 7.390584 7.856019 9.488031 7.724280 5.998895 29 C 6.607682 7.104814 8.370364 6.689983 5.524623 30 C 7.574717 8.026850 9.489832 7.751248 6.330706 31 C 8.951730 9.348233 10.790279 9.061115 7.743966 32 H 1.093170 2.830947 2.645477 2.154436 2.110767 33 H 2.803130 1.091826 3.480526 4.166675 2.591573 34 H 2.784942 1.089108 2.836165 4.261363 3.156434 35 H 2.175691 4.213938 3.563857 1.090633 2.762534 36 H 2.180685 4.266245 2.720832 1.092648 3.454061 37 H 2.170869 4.725006 4.033391 1.093271 2.722979 38 H 3.238849 2.426519 2.755108 3.806115 3.775411 39 H 3.787132 3.891318 2.134659 3.677838 4.985588 40 H 5.163068 5.107560 3.433475 5.631377 6.486650 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135832 2.885250 3.971676 6.450515 5.658976 43 H 4.968225 5.524539 7.246713 5.806094 3.512021 44 H 6.536660 4.482065 5.098841 7.350342 7.022418 45 H 6.384859 6.909133 8.651799 6.950499 4.881176 46 H 4.590372 5.244168 6.256792 4.654014 3.728595 47 H 8.329752 8.756513 10.470755 8.698843 6.895259 48 H 7.068121 7.532730 8.616778 7.017743 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677965 6.870151 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855394 4.591491 5.043050 22 C 6.701229 7.351369 1.374866 8.053107 8.615712 23 C 2.371317 2.391793 8.694892 1.389654 1.388696 24 C 7.952158 7.850349 1.474339 9.307496 9.221420 25 C 4.972005 4.410597 7.279351 5.656808 5.155043 26 C 9.167886 9.211530 2.517488 10.536937 10.579181 27 C 8.153778 7.632910 2.490905 9.461268 9.008463 28 C 10.364835 10.207629 3.789930 11.727259 11.589184 29 C 9.476036 8.802708 3.773090 10.767131 10.168910 30 C 10.511084 10.032135 4.287210 11.839917 11.410733 31 C 11.858166 11.251389 5.718908 13.173073 12.621008 32 H 2.750476 3.871104 4.322418 3.982831 4.839312 33 H 4.150610 4.513114 3.650912 5.485965 5.770791 34 H 2.900060 4.132127 4.823933 4.176733 5.126412 35 H 4.571719 3.870867 4.128506 5.593719 5.021164 36 H 3.373488 3.036140 5.372133 4.159166 3.877713 37 H 4.551153 4.660704 4.313696 5.515866 5.606082 38 H 4.047308 2.925774 4.969520 5.108158 4.250594 39 H 3.356723 1.083086 6.671854 3.874033 2.149663 40 H 2.155551 3.873924 8.684754 1.082992 3.416323 41 H 3.846009 2.168204 8.978186 3.405497 1.083817 42 H 3.749000 4.831330 7.131281 4.441384 5.401915 43 H 7.622852 8.392994 2.219315 8.962916 9.643485 44 H 5.862605 4.970531 7.982497 6.447439 5.625543 45 H 9.291750 9.602745 2.749722 10.662275 10.943902 46 H 7.394421 6.676393 2.679860 8.657709 8.040727 47 H 11.294660 11.236329 4.664060 12.665488 12.616453 48 H 9.813421 8.882847 4.639856 11.050952 10.217117 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829223 2.544865 9.850675 0.000000 25 C 2.098493 7.726486 5.711975 7.948373 0.000000 26 C 8.877191 3.035533 11.155165 1.407115 9.067907 27 C 7.977317 3.786964 9.813488 1.406565 7.738758 28 C 9.904002 4.421827 12.262280 2.431996 9.878244 29 C 9.103183 4.971238 11.050362 2.432367 8.668820 30 C 10.013319 5.234326 12.222430 2.813037 9.702546 31 C 11.233116 6.642328 13.495419 4.244750 10.769610 32 H 4.989169 4.227657 4.857714 5.705386 6.083888 33 H 3.206483 3.878625 6.150666 4.666757 3.883867 34 H 2.655750 4.670657 5.116849 6.078334 4.152483 35 H 6.452474 4.889323 5.753962 4.937978 6.579966 36 H 6.207439 5.794681 4.346025 6.429297 6.650977 37 H 7.053862 4.629764 5.959652 5.384828 7.646226 38 H 3.704292 5.724648 5.156103 5.649558 3.172737 39 H 4.723206 7.343031 3.376873 7.483336 4.339573 40 H 5.104228 8.546825 2.165151 10.016712 6.404867 41 H 5.822753 9.490293 2.146821 9.898796 5.619306 42 H 1.080736 7.009639 5.209695 8.222015 3.157343 43 H 7.687308 1.079842 9.870391 2.952233 8.541934 44 H 3.143247 8.543553 6.314250 8.509121 1.081153 45 H 9.040827 2.737798 11.398048 2.167582 9.458929 46 H 7.373307 4.053388 8.911924 2.150086 7.029031 47 H 10.757123 5.080140 13.251010 3.414197 10.791258 48 H 9.418604 5.912398 11.202694 3.414756 8.755699 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159713 8.101351 7.541878 8.419836 33 H 5.751437 4.969817 6.850339 6.206418 7.053688 34 H 7.111142 6.530292 8.327083 7.835496 8.654837 35 H 6.278479 4.732867 7.223828 5.923426 7.078363 36 H 7.726447 6.404378 8.791232 7.649933 8.764966 37 H 6.548067 5.585592 7.652565 6.843509 7.788488 38 H 6.977996 5.294868 7.828792 6.367293 7.569178 39 H 8.874041 7.086657 9.762543 8.163970 9.453056 40 H 11.187051 10.279562 12.426378 11.612942 12.629378 41 H 11.281849 9.556418 12.219911 10.639972 11.934473 42 H 9.202218 8.531733 10.309907 9.714302 10.550321 43 H 2.925389 4.330672 4.264607 5.333171 5.312875 44 H 9.625760 8.149204 10.322710 8.955442 10.020499 45 H 1.084447 3.408721 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370973 3.258468 0.000000 34 H 10.015297 2.626674 1.778357 0.000000 35 H 8.323601 3.063800 4.285344 4.772423 0.000000 36 H 10.048730 2.501089 4.735472 4.551941 1.775492 37 H 9.102897 2.479090 4.868256 4.902485 1.773788 38 H 8.734717 4.050846 2.617917 3.475170 3.509059 39 H 10.603441 4.332200 4.555524 4.593096 3.573699 40 H 13.989377 4.506356 6.160429 4.656747 6.460752 41 H 13.082470 5.818782 6.625670 6.125801 5.584103 42 H 11.816725 4.953045 3.588876 2.556545 6.884706 43 H 6.650394 5.160836 4.728060 5.461443 5.941627 44 H 10.988731 7.016918 4.780254 5.205039 7.180228 45 H 4.589535 6.864847 5.947503 7.128815 6.743560 46 H 4.604688 5.593550 4.493769 6.030731 3.873519 47 H 2.681454 8.978771 7.732658 9.162526 8.243667 48 H 2.681888 8.068778 6.699107 8.357967 6.136601 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195152 4.736507 2.437532 0.000000 40 H 4.958318 6.157149 6.085679 4.956938 0.000000 41 H 4.548892 6.314825 4.798243 2.500074 4.304213 42 H 6.468421 7.229344 4.532605 5.381972 4.737901 43 H 6.825416 5.583454 6.725479 8.406030 9.388540 44 H 7.341776 8.396520 3.699604 4.735685 7.230598 45 H 8.036338 6.761522 7.502158 9.376743 11.223371 46 H 5.574413 4.970704 4.392883 6.073565 9.528893 47 H 9.776815 8.567571 8.855641 10.818033 13.326397 48 H 7.894965 7.254285 6.452374 8.137889 11.955057 41 42 43 44 45 41 H 0.000000 42 H 6.270890 0.000000 43 H 10.536966 7.685653 0.000000 44 H 5.905005 4.173173 9.360469 0.000000 45 H 11.717494 9.243578 2.261376 10.099022 0.000000 46 H 8.541892 7.991260 4.803785 7.415895 4.302299 47 H 13.269025 11.115769 4.711870 11.241866 2.453859 48 H 10.584787 10.119063 6.354713 8.923363 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621622 0.0589692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378313131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000003 0.000011 0.000004 Rot= 1.000000 0.000008 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2978. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2978. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3320 2889. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 5 cycles NFock= 5 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 0.000000565 -0.000002644 -0.000001864 2 9 0.000000277 -0.000002336 -0.000000644 3 9 -0.000000179 0.000000599 -0.000000151 4 8 -0.000000125 0.000001077 0.000000625 5 7 -0.000000236 -0.000000623 0.000002497 6 7 0.000000199 -0.000000086 -0.000001045 7 7 -0.000000541 0.000000292 0.000003343 8 7 -0.000000404 -0.000001413 0.000004788 9 7 -0.000000383 0.000002925 -0.000000038 10 6 -0.000000207 0.000000014 -0.000000037 11 6 0.000000390 -0.000000548 -0.000001629 12 6 0.000000071 -0.000001293 0.000001175 13 6 -0.000000015 0.000000089 0.000000163 14 6 0.000000139 0.000001003 -0.000002445 15 6 0.000000270 -0.000000890 -0.000001619 16 6 0.000000370 -0.000001101 -0.000000289 17 6 -0.000000219 0.000001495 0.000000311 18 6 0.000000457 -0.000000769 -0.000001435 19 6 -0.000000001 -0.000000900 -0.000000483 20 6 -0.000000260 0.000001598 0.000000203 21 6 -0.000000253 -0.000002038 0.000003607 22 6 0.000000533 -0.000002193 -0.000001827 23 6 0.000000071 0.000000327 0.000000142 24 6 0.000000034 -0.000000086 -0.000001105 25 6 -0.000000267 -0.000000090 0.000004374 26 6 0.000000139 -0.000000671 -0.000001358 27 6 -0.000000097 0.000001362 -0.000000405 28 6 0.000000075 0.000000082 -0.000001081 29 6 -0.000000295 0.000002179 -0.000000325 30 6 -0.000000133 0.000001473 -0.000000477 31 6 -0.000000190 0.000002281 -0.000000336 32 1 0.000000406 -0.000001357 -0.000001872 33 1 0.000000027 -0.000001289 0.000001255 34 1 0.000000201 -0.000002321 0.000000813 35 1 0.000000029 0.000001792 -0.000002176 36 1 0.000000153 0.000001201 -0.000002580 37 1 0.000000390 0.000000553 -0.000003646 38 1 -0.000000454 0.000001281 0.000001649 39 1 -0.000000383 0.000002347 0.000000542 40 1 0.000000359 -0.000001846 -0.000000594 41 1 -0.000000398 0.000002647 0.000000508 42 1 -0.000000007 -0.000002927 0.000003175 43 1 0.000000632 -0.000003023 -0.000001859 44 1 -0.000000808 0.000000858 0.000005405 45 1 0.000000463 -0.000001804 -0.000001644 46 1 -0.000000206 0.000001940 -0.000000493 47 1 0.000000239 -0.000000458 -0.000001149 48 1 -0.000000425 0.000003287 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005405 RMS 0.000001479 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 0.000000054 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= -4.65D-10 DEPred=-4.96D-10 R= 9.38D-01 Trust test= 9.38D-01 RLast= 8.63D-04 DXMaxT set to 8.93D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00073 0.00240 0.00326 0.00428 0.00529 Eigenvalues --- 0.00732 0.00961 0.01342 0.01421 0.01479 Eigenvalues --- 0.01742 0.01773 0.01881 0.01999 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02118 0.02130 Eigenvalues --- 0.02130 0.02146 0.02162 0.02166 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02255 0.02388 Eigenvalues --- 0.02445 0.02558 0.02933 0.03765 0.04559 Eigenvalues --- 0.04768 0.04901 0.05395 0.05513 0.05623 Eigenvalues --- 0.05758 0.05825 0.05915 0.06398 0.07206 Eigenvalues --- 0.07932 0.08278 0.08428 0.09425 0.12550 Eigenvalues --- 0.14446 0.15383 0.15445 0.15985 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16005 0.16008 Eigenvalues --- 0.16028 0.16097 0.16126 0.16212 0.17349 Eigenvalues --- 0.18005 0.19010 0.19559 0.20477 0.21963 Eigenvalues --- 0.22387 0.22727 0.23001 0.23936 0.23974 Eigenvalues --- 0.24206 0.24353 0.24826 0.24993 0.24999 Eigenvalues --- 0.25283 0.25471 0.25768 0.25964 0.26449 Eigenvalues --- 0.26787 0.27887 0.28495 0.29247 0.30163 Eigenvalues --- 0.31123 0.31745 0.33148 0.34311 0.34453 Eigenvalues --- 0.34547 0.34641 0.34679 0.34798 0.35097 Eigenvalues --- 0.35282 0.35435 0.35450 0.35532 0.35563 Eigenvalues --- 0.35626 0.35675 0.35681 0.35923 0.36097 Eigenvalues --- 0.36342 0.40749 0.41104 0.41168 0.41622 Eigenvalues --- 0.42045 0.42686 0.44106 0.44382 0.45117 Eigenvalues --- 0.45613 0.46137 0.46490 0.46936 0.47114 Eigenvalues --- 0.47584 0.47997 0.48324 0.49400 0.50335 Eigenvalues --- 0.51310 0.53037 0.53708 0.54926 0.59950 Eigenvalues --- 0.62481 0.63149 1.25703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.55891056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.04674 -0.04674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 -0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 -0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 -0.00000 -0.00000 2.78610 R34 2.62607 -0.00000 -0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 -0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.62220 0.00000 -0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 0.00000 0.00000 2.65566 R50 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1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 0.00000 -0.00000 0.00000 -0.00000 2.19734 A39 2.08119 0.00000 -0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 0.00000 -0.00000 0.00000 0.00000 2.16151 A42 2.13331 0.00000 -0.00000 0.00000 0.00000 2.13331 A43 2.05869 0.00000 -0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 0.00000 2.07666 A47 2.20814 0.00000 -0.00000 0.00000 -0.00000 2.20814 A48 2.04650 0.00000 -0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 -0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 -0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 0.00000 -0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 -0.00000 0.00000 -0.00000 1.92716 A58 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 0.00000 -0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 -0.00000 0.00000 0.00000 2.06881 A61 2.08453 -0.00000 -0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 -0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 -0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 -0.00000 -0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 -0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 -0.00000 0.00000 -0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 0.00000 2.07131 A72 2.11115 0.00000 -0.00000 0.00000 0.00000 2.11115 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0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 -0.00000 -0.00000 -0.00000 -0.00000 3.12175 D9 -0.00180 0.00000 0.00000 -0.00000 0.00000 -0.00180 D10 -0.98966 -0.00000 -0.00000 0.00000 -0.00000 -0.98966 D11 1.10063 0.00000 -0.00000 0.00000 -0.00000 1.10063 D12 -3.12612 -0.00000 -0.00000 -0.00000 -0.00000 -3.12612 D13 2.12956 -0.00000 -0.00000 0.00000 -0.00000 2.12956 D14 -2.06334 0.00000 -0.00000 0.00000 -0.00000 -2.06334 D15 -0.00690 -0.00000 -0.00000 -0.00000 -0.00000 -0.00690 D16 -0.00300 0.00000 -0.00000 0.00000 0.00000 -0.00300 D17 -3.13847 0.00000 -0.00000 0.00000 0.00000 -3.13847 D18 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D19 0.02356 0.00000 0.00000 0.00000 0.00000 0.02357 D20 -0.00768 0.00000 0.00000 -0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 -0.00000 -0.00000 -3.11203 D22 0.00501 -0.00000 -0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 -0.00000 -0.00000 -3.13435 D24 0.00611 -0.00000 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-0.00000 -3.08646 D43 1.11043 -0.00000 0.00000 -0.00000 -0.00000 1.11043 D44 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 0.00000 0.00000 0.00000 0.00000 -0.97639 D46 -3.06268 0.00000 0.00000 0.00000 0.00000 -3.06268 D47 1.12039 0.00000 0.00000 0.00000 0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 -0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 0.00000 -0.00000 0.00000 -0.00000 1.12803 D55 -0.97687 0.00000 -0.00000 0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 -0.00000 0.00000 -0.00000 -3.06376 D57 -1.08110 0.00000 -0.00000 0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 -0.00000 0.00000 -0.00000 3.09719 D59 1.01030 -0.00000 -0.00000 0.00000 -0.00000 1.01030 D60 -3.12104 -0.00000 -0.00000 0.00000 -0.00000 -3.12105 D61 1.05724 -0.00000 -0.00000 0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 -0.00000 0.00000 -0.00000 -1.02965 D63 1.96329 -0.00000 -0.00000 -0.00001 -0.00001 1.96328 D64 -1.21807 -0.00000 -0.00000 -0.00001 -0.00001 -1.21807 D65 -2.13019 -0.00000 -0.00000 -0.00001 -0.00001 -2.13020 D66 0.97164 -0.00000 -0.00000 -0.00001 -0.00001 0.97163 D67 -0.07370 -0.00000 -0.00000 -0.00001 -0.00001 -0.07371 D68 3.02813 -0.00000 -0.00000 -0.00001 -0.00001 3.02813 D69 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D70 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D71 3.13592 0.00000 -0.00000 0.00000 0.00000 3.13592 D72 -0.00476 -0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D74 0.00718 0.00000 -0.00000 -0.00000 -0.00000 0.00718 D75 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12971 -0.00000 0.00000 -0.00000 -0.00000 -3.12971 D77 -3.13884 -0.00000 0.00000 -0.00000 -0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 0.00000 -0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 -0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 0.00000 -0.00000 0.00000 0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D87 3.13922 0.00000 -0.00000 0.00000 0.00000 3.13922 D88 0.00050 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07702 0.00000 0.00002 -0.00000 0.00002 -3.07700 D90 0.06523 0.00000 0.00002 -0.00000 0.00002 0.06525 D91 0.06711 0.00000 0.00002 0.00000 0.00002 0.06713 D92 -3.07383 0.00000 0.00002 0.00000 0.00002 -3.07381 D93 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 0.00000 -0.00000 0.00000 0.00000 3.13825 D101 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D103 0.00267 -0.00000 0.00000 -0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00000 -0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 0.00000 -0.00000 0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 -0.00000 -0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D124 -0.00070 0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.367288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785116 2.573006 2 9 0 -3.575940 -1.125951 1.748584 3 9 0 -7.051391 -1.125022 -1.411074 4 8 0 -0.882152 0.266435 -1.285307 5 7 0 -2.115583 2.064144 0.705494 6 7 0 1.549894 -1.023393 0.242605 7 7 0 -1.794338 2.768366 -0.416004 8 7 0 -3.442141 3.817352 0.726055 9 7 0 8.661454 1.011321 -1.651974 10 6 0 -1.571929 -0.220249 -0.149372 11 6 0 -0.893979 -1.579000 0.258526 12 6 0 -1.436420 0.809746 1.008308 13 6 0 -3.058005 -0.467619 -0.480733 14 6 0 -0.817068 -2.549939 -0.934189 15 6 0 0.478252 -1.405642 0.870540 16 6 0 -3.986880 -0.904010 0.469166 17 6 0 -3.548270 -0.266486 -1.777159 18 6 0 2.663826 -0.995037 1.065033 19 6 0 -5.327198 -1.132318 0.191439 20 6 0 -4.886041 -0.481841 -2.108327 21 6 0 -3.098628 2.706284 1.366351 22 6 0 2.423529 -1.376964 2.363743 23 6 0 -5.753539 -0.911335 -1.112607 24 6 0 3.958283 -0.571921 0.500204 25 6 0 -2.620973 3.804831 -0.356644 26 6 0 5.141460 -0.594432 1.261491 27 6 0 4.024924 -0.131242 -0.833882 28 6 0 6.350346 -0.188750 0.714254 29 6 0 5.229250 0.276377 -1.392265 30 6 0 6.403532 0.251209 -0.620683 31 6 0 7.648660 0.670287 -1.189746 32 1 0 -1.535276 -2.019418 1.026504 33 1 0 -0.376967 1.023140 1.163571 34 1 0 -1.864319 0.423985 1.932564 35 1 0 -0.165980 -2.147811 -1.711272 36 1 0 -1.809390 -2.719934 -1.358780 37 1 0 -0.415366 -3.512146 -0.605505 38 1 0 -1.066910 1.224721 -1.353736 39 1 0 -2.850966 0.060748 -2.538580 40 1 0 -6.007417 -1.468678 0.964120 41 1 0 -5.253129 -0.322707 -3.115592 42 1 0 -3.519721 2.338876 2.291383 43 1 0 3.112712 -1.438340 3.192789 44 1 0 -2.623611 4.572575 -1.117863 45 1 0 5.124511 -0.935464 2.290780 46 1 0 3.117005 -0.112164 -1.424307 47 1 0 7.255024 -0.211768 1.311699 48 1 0 5.267180 0.615116 -2.421830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794688 4.697042 0.000000 4 O 4.668654 4.289491 6.325463 0.000000 5 N 5.155655 3.660243 6.246026 2.952355 0.000000 6 N 2.575441 5.343470 8.759400 3.148495 4.814859 7 N 6.016610 4.798464 6.617042 2.801327 1.362676 8 N 7.243457 5.049723 6.482366 4.817482 2.198617 9 N 9.385264 12.879656 15.859240 9.579651 11.081995 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852929 3.101362 6.395888 2.406074 3.868409 12 C 3.743193 2.978671 6.412850 2.421378 1.458243 13 C 5.064395 2.381493 4.152692 2.433210 2.950443 14 C 3.921297 4.103217 6.412845 2.838922 5.066010 15 C 1.767060 4.157603 7.872740 3.048642 4.335278 16 C 5.267596 1.361998 3.602135 3.753326 3.516751 17 C 6.308918 3.629092 3.625322 2.762989 3.694319 18 C 2.553012 6.278461 10.026637 4.437271 5.686001 19 C 6.570208 2.343426 2.353921 4.888325 4.560273 20 C 7.450215 4.123955 2.364019 4.155527 4.698410 21 C 6.043808 3.880715 6.165820 4.230475 1.347388 22 C 1.724365 6.036146 10.202295 5.190747 5.932499 23 C 7.535926 3.602001 1.348764 5.014716 5.039215 24 C 3.998643 7.657017 11.188021 5.226921 6.624411 25 C 7.160309 5.445783 6.711473 4.050451 2.100844 26 C 4.724799 8.747162 12.493588 6.596300 7.748666 27 C 4.999352 8.088987 11.135776 4.943817 6.700390 28 C 6.102536 10.023939 13.601477 7.517611 8.760569 29 C 6.319481 9.453192 12.360357 6.112346 7.844952 30 C 6.795676 10.348906 13.548198 7.315952 8.810267 31 C 8.223335 11.741035 14.810929 8.540901 10.043666 32 H 2.778625 2.341793 6.096660 3.316047 4.137062 33 H 3.341920 3.897982 7.469360 2.612435 2.077573 34 H 3.490572 2.316419 6.362787 3.368110 2.063723 35 H 4.398455 4.964134 6.967431 2.554003 5.232807 36 H 4.789697 3.913719 5.479512 3.127870 5.219424 37 H 3.803955 4.607048 7.098178 3.867518 5.975321 38 H 5.274535 4.630904 6.429509 0.978330 2.458612 39 H 6.525633 4.507063 4.507870 2.342910 3.883091 40 H 6.964480 2.577776 2.617160 5.859939 5.262518 41 H 8.406662 5.207530 2.604387 4.775193 5.490168 42 H 5.950936 3.507537 6.178954 4.903518 2.135913 43 H 2.456337 6.849919 11.162559 6.238473 6.766764 44 H 8.093224 6.449546 7.221761 4.647963 3.142443 45 H 4.454132 8.719410 12.727617 7.093163 7.995607 46 H 4.932210 7.475996 10.218725 4.019442 6.054118 47 H 6.799630 10.878253 14.591814 8.554926 9.662067 48 H 7.142310 9.930984 12.481863 6.263190 8.147701 6 7 8 9 10 6 N 0.000000 7 N 5.098538 0.000000 8 N 6.970433 2.262725 0.000000 9 N 7.635691 10.674194 12.650132 0.000000 10 C 3.247225 3.008718 4.535007 10.416175 0.000000 11 C 2.506286 4.490571 5.986011 10.082959 1.572323 12 C 3.586749 2.448054 3.626055 10.444366 1.555467 13 C 4.697322 3.474571 4.468207 11.870332 1.542534 14 C 3.052491 5.432121 7.084476 10.150870 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578492 16 C 5.542694 4.367735 4.759620 12.967193 2.584977 17 C 5.535669 3.760233 4.791146 12.277044 2.560811 18 C 1.384932 6.019294 7.781826 6.883250 4.474003 19 C 6.878145 5.297681 5.323390 14.271501 3.879441 20 C 6.873240 4.794416 5.348048 13.637170 3.858662 21 C 6.064820 2.209483 1.327574 12.258985 3.632192 22 C 2.321093 6.534612 8.004312 7.793689 4.859776 23 C 7.428950 5.449837 5.575277 14.552647 4.346410 24 C 2.463842 6.714879 8.607148 5.409099 5.579325 25 C 6.408352 1.327067 1.358938 11.695073 4.164700 26 C 3.757856 7.888454 9.665854 4.843251 6.870236 27 C 2.842627 6.515072 8.589636 4.844805 5.639259 28 C 4.895244 8.738301 10.580255 3.518583 7.969271 29 C 4.230823 7.516242 9.603062 3.519604 6.931627 30 C 5.091922 8.578056 10.557857 2.596063 8.003273 31 C 6.489617 9.704166 11.686752 1.164350 9.321733 32 H 3.335392 5.007077 6.147706 10.969636 2.149660 33 H 2.957916 2.747693 4.170651 9.466809 2.167434 34 H 4.075256 3.319155 3.931936 11.134890 2.198860 35 H 2.833051 5.338358 7.228897 9.375885 2.851616 36 H 4.089924 5.568707 7.053263 11.119659 2.787020 37 H 3.282595 6.432908 8.040893 10.195367 3.518846 38 H 3.801313 1.947135 4.085216 9.735274 1.947684 39 H 5.317699 3.599026 5.011926 11.585572 2.724556 40 H 7.604724 6.132481 5.880428 15.105301 4.740464 41 H 7.619027 5.367098 5.931106 14.054801 4.728656 42 H 6.418983 3.239036 2.154567 12.872199 4.037363 43 H 3.364248 7.402628 8.756321 7.762802 5.882147 44 H 7.112234 2.106055 2.154156 11.845695 5.001517 45 H 4.120756 8.301537 9.920945 5.643160 7.162973 46 H 2.462676 5.782337 7.942767 5.661710 4.860375 47 H 5.860905 9.682826 11.445791 3.501049 8.947061 48 H 4.858204 7.650155 9.798764 3.502963 7.255020 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545279 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837472 4.511113 17 C 3.593322 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480231 5.950371 4.304792 2.232299 19 C 4.456171 4.424595 2.458227 4.859831 5.851421 20 C 4.768890 4.825090 2.447648 4.712979 6.205054 21 C 4.944837 2.547153 3.672469 6.174615 5.472461 22 C 3.934287 4.638761 6.242208 4.770084 2.452464 23 C 5.093241 5.108613 2.803935 5.204383 6.558386 24 C 4.961558 5.591957 7.085295 5.364142 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196921 6.730848 8.383474 6.644477 4.749359 27 C 5.242610 5.839982 7.099700 5.413413 4.136185 28 C 7.390584 7.856028 9.488036 7.724274 5.998895 29 C 6.607682 7.104814 8.370365 6.689982 5.524623 30 C 7.574717 8.026856 9.489835 7.751244 6.330706 31 C 8.951730 9.348239 10.790283 9.061111 7.743966 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803130 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175691 4.213938 3.563857 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775412 39 H 3.787132 3.891318 2.134659 3.677838 4.985588 40 H 5.163070 5.107562 3.433475 5.631378 6.486651 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135833 2.885249 3.971677 6.450516 5.658975 43 H 4.968225 5.524531 7.246710 5.806098 3.512021 44 H 6.536661 4.482065 5.098842 7.350342 7.022419 45 H 6.384858 6.909146 8.651804 6.950490 4.881175 46 H 4.590373 5.244160 6.256790 4.654019 3.728595 47 H 8.329751 8.756525 10.470761 8.698835 6.895259 48 H 7.068121 7.532727 8.616779 7.017744 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870151 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824677 4.349850 6.855395 4.591493 5.043052 22 C 6.701228 7.351368 1.374866 8.053106 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952160 7.850351 1.474339 9.307499 9.221421 25 C 4.972006 4.410597 7.279354 5.656809 5.155044 26 C 9.167890 9.211533 2.517488 10.536941 10.579183 27 C 8.153779 7.632911 2.490904 9.461269 9.008464 28 C 10.364840 10.207633 3.789930 11.727263 11.589187 29 C 9.476038 8.802710 3.773090 10.767132 10.168911 30 C 10.511087 10.032138 4.287209 11.839920 11.410736 31 C 11.858170 11.251393 5.718907 13.173077 12.621011 32 H 2.750477 3.871104 4.322418 3.982833 4.839312 33 H 4.150612 4.513113 3.650913 5.485967 5.770791 34 H 2.900063 4.132128 4.823933 4.176736 5.126414 35 H 4.571720 3.870866 4.128506 5.593720 5.021164 36 H 3.373489 3.036141 5.372133 4.159168 3.877714 37 H 4.551154 4.660705 4.313694 5.515868 5.606083 38 H 4.047306 2.925770 4.969523 5.108155 4.250591 39 H 3.356724 1.083086 6.671854 3.874033 2.149663 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.749002 4.831331 7.131281 4.441387 5.401918 43 H 7.622850 8.392991 2.219315 8.962914 9.643483 44 H 5.862606 4.970531 7.982501 6.447438 5.625542 45 H 9.291755 9.602749 2.749722 10.662279 10.943905 46 H 7.394420 6.676392 2.679860 8.657708 8.040727 47 H 11.294666 11.236334 4.664060 12.665493 12.616457 48 H 9.813421 8.882848 4.639856 11.050953 10.217118 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126495 8.897542 0.000000 24 C 7.829229 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711976 7.948380 0.000000 26 C 8.877205 3.035533 11.155168 1.407115 9.067924 27 C 7.977316 3.786963 9.813489 1.406565 7.738758 28 C 9.904017 4.421827 12.262283 2.431996 9.878263 29 C 9.103184 4.971237 11.050363 2.432367 8.668823 30 C 10.013328 5.234326 12.222433 2.813037 9.702558 31 C 11.233126 6.642327 13.495422 4.244750 10.769624 32 H 4.989171 4.227658 4.857715 5.705385 6.083889 33 H 3.206483 3.878619 6.150668 4.666761 3.883867 34 H 2.655749 4.670650 5.116852 6.078336 4.152483 35 H 6.452474 4.889326 5.753963 4.937975 6.579966 36 H 6.207440 5.794683 4.346026 6.429295 6.650977 37 H 7.053862 4.629769 5.959653 5.384823 7.646227 38 H 3.704292 5.724646 5.156100 5.649564 3.172738 39 H 4.723207 7.343029 3.376873 7.483338 4.339573 40 H 5.104229 8.546825 2.165151 10.016714 6.404867 41 H 5.822755 9.490292 2.146821 9.898798 5.619306 42 H 1.080736 7.009631 5.209699 8.222019 3.157344 43 H 7.687296 1.079842 9.870389 2.952233 8.541923 44 H 3.143247 8.543547 6.314250 8.509130 1.081153 45 H 9.040846 2.737800 11.398052 2.167582 9.458952 46 H 7.373297 4.053387 8.911924 2.150086 7.029022 47 H 10.757143 5.080140 13.251014 3.414197 10.791281 48 H 9.418601 5.912397 11.202695 3.414756 8.755697 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751448 4.969814 6.850350 6.206417 7.053694 34 H 7.111149 6.530289 8.327091 7.835496 8.654841 35 H 6.278473 4.732868 7.223822 5.923425 7.078359 36 H 7.726441 6.404379 8.791226 7.649932 8.764962 37 H 6.548056 5.585592 7.652554 6.843507 7.788481 38 H 6.978007 5.294871 7.828804 6.367297 7.569187 39 H 8.874045 7.086658 9.762547 8.163971 9.453059 40 H 11.187055 10.279563 12.426382 11.612944 12.629381 41 H 11.281851 9.556418 12.219914 10.639973 11.934475 42 H 9.202230 8.531731 10.309920 9.714302 10.550328 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625778 8.149206 10.322731 8.955447 10.020514 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370979 3.258470 0.000000 34 H 10.015301 2.626677 1.778357 0.000000 35 H 8.323597 3.063800 4.285343 4.772423 0.000000 36 H 10.048726 2.501088 4.735472 4.551943 1.775492 37 H 9.102890 2.479090 4.868256 4.902487 1.773788 38 H 8.734727 4.050845 2.617917 3.475169 3.509056 39 H 10.603445 4.332200 4.555523 4.593097 3.573698 40 H 13.989381 4.506358 6.160432 4.656750 6.460753 41 H 13.082473 5.818782 6.625669 6.125802 5.584103 42 H 11.816734 4.953046 3.588876 2.556544 6.884706 43 H 6.650394 5.160836 4.728051 5.461434 5.941631 44 H 10.988747 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864845 5.947519 7.128826 6.743552 46 H 4.604688 5.593551 4.493758 6.030723 3.873525 47 H 2.681454 8.978770 7.732672 9.162536 8.243659 48 H 2.681888 8.068779 6.699102 8.357964 6.136603 36 37 38 39 40 36 H 0.000000 37 H 1.771533 0.000000 38 H 4.013926 4.839655 0.000000 39 H 3.195152 4.736507 2.437528 0.000000 40 H 4.958320 6.157152 6.085677 4.956938 0.000000 41 H 4.548892 6.314825 4.798239 2.500074 4.304213 42 H 6.468422 7.229345 4.532605 5.381973 4.737903 43 H 6.825420 5.583461 6.725475 8.406028 9.388538 44 H 7.341777 8.396521 3.699606 4.735685 7.230597 45 H 8.036330 6.761507 7.502172 9.376747 11.223376 46 H 5.574417 4.970710 4.392879 6.073564 9.528893 47 H 9.776808 8.567558 8.855655 10.818038 13.326402 48 H 7.894966 7.254286 6.452375 8.137890 11.955058 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536964 7.685640 0.000000 44 H 5.905004 4.173174 9.360460 0.000000 45 H 11.717497 9.243595 2.261379 10.099046 0.000000 46 H 8.541892 7.991250 4.803783 7.415885 4.302299 47 H 13.269028 11.115786 4.711871 11.241892 2.453859 48 H 10.584788 10.119059 6.354712 8.923362 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376867123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3177 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2414 719. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000599 -0.000002650 -0.000001818 2 9 0.000000447 -0.000002384 -0.000000525 3 9 -0.000000071 0.000000558 -0.000000121 4 8 -0.000000170 0.000001337 0.000000548 5 7 -0.000000173 -0.000001087 0.000002701 6 7 -0.000000013 -0.000000155 -0.000001110 7 7 -0.000000397 0.000000222 0.000003133 8 7 -0.000000323 -0.000001385 0.000004742 9 7 -0.000000504 0.000002867 0.000000007 10 6 -0.000000076 -0.000000081 0.000000036 11 6 0.000000257 -0.000000492 -0.000001477 12 6 0.000000094 -0.000001417 0.000001139 13 6 0.000000018 0.000000125 0.000000117 14 6 0.000000170 0.000000953 -0.000002522 15 6 0.000000438 -0.000000791 -0.000001696 16 6 0.000000238 -0.000000986 -0.000000354 17 6 -0.000000317 0.000001418 0.000000229 18 6 0.000000244 -0.000000758 -0.000001336 19 6 -0.000000018 -0.000000937 -0.000000504 20 6 -0.000000224 0.000001612 0.000000307 21 6 -0.000000342 -0.000001703 0.000003400 22 6 0.000000517 -0.000002296 -0.000001713 23 6 0.000000030 0.000000441 0.000000036 24 6 0.000000132 -0.000000043 -0.000001070 25 6 -0.000000600 0.000000003 0.000004656 26 6 0.000000280 -0.000000675 -0.000001288 27 6 -0.000000137 0.000001429 -0.000000652 28 6 0.000000069 0.000000041 -0.000000990 29 6 -0.000000271 0.000002163 -0.000000355 30 6 -0.000000162 0.000001491 -0.000000501 31 6 -0.000000033 0.000002366 -0.000000392 32 1 0.000000404 -0.000001374 -0.000001802 33 1 0.000000038 -0.000001293 0.000001255 34 1 0.000000159 -0.000002354 0.000000859 35 1 0.000000019 0.000001792 -0.000002170 36 1 0.000000153 0.000001205 -0.000002576 37 1 0.000000369 0.000000580 -0.000003620 38 1 -0.000000321 0.000001349 0.000001526 39 1 -0.000000393 0.000002319 0.000000592 40 1 0.000000359 -0.000001847 -0.000000593 41 1 -0.000000407 0.000002639 0.000000519 42 1 0.000000016 -0.000002945 0.000003109 43 1 0.000000651 -0.000003039 -0.000001893 44 1 -0.000000780 0.000000825 0.000005413 45 1 0.000000439 -0.000001806 -0.000001607 46 1 -0.000000188 0.000001930 -0.000000470 47 1 0.000000214 -0.000000459 -0.000001155 48 1 -0.000000432 0.000003295 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005413 RMS 0.000001478 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 0.000000039 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 24 DE= -9.09D-13 DEPred=-3.37D-12 R= 2.70D-01 Trust test= 2.70D-01 RLast= 4.62D-05 DXMaxT set to 8.93D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00075 0.00240 0.00339 0.00406 0.00527 Eigenvalues --- 0.00731 0.00964 0.01338 0.01420 0.01478 Eigenvalues --- 0.01742 0.01796 0.01885 0.01999 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02119 0.02129 Eigenvalues --- 0.02130 0.02148 0.02162 0.02166 0.02191 Eigenvalues --- 0.02200 0.02227 0.02234 0.02257 0.02390 Eigenvalues --- 0.02445 0.02550 0.02927 0.03770 0.04553 Eigenvalues --- 0.04778 0.04907 0.05374 0.05512 0.05621 Eigenvalues --- 0.05699 0.05833 0.05947 0.06426 0.07215 Eigenvalues --- 0.07958 0.08275 0.08468 0.09425 0.12550 Eigenvalues --- 0.14437 0.15335 0.15509 0.15980 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16027 0.16085 0.16120 0.16196 0.17333 Eigenvalues --- 0.18020 0.19144 0.19616 0.20421 0.21962 Eigenvalues --- 0.22384 0.22720 0.23019 0.23929 0.23964 Eigenvalues --- 0.24196 0.24372 0.24825 0.24993 0.24997 Eigenvalues --- 0.25299 0.25445 0.25772 0.25966 0.26428 Eigenvalues --- 0.26764 0.27924 0.28507 0.29372 0.30224 Eigenvalues --- 0.31110 0.31760 0.33079 0.34384 0.34467 Eigenvalues --- 0.34544 0.34641 0.34687 0.34829 0.35095 Eigenvalues --- 0.35238 0.35435 0.35453 0.35532 0.35555 Eigenvalues --- 0.35624 0.35668 0.35689 0.35924 0.36104 Eigenvalues --- 0.36245 0.40797 0.41109 0.41170 0.41692 Eigenvalues --- 0.42037 0.42708 0.44173 0.44383 0.45087 Eigenvalues --- 0.45621 0.46135 0.46498 0.46905 0.47115 Eigenvalues --- 0.47469 0.48009 0.48441 0.49342 0.50467 Eigenvalues --- 0.51345 0.53081 0.53713 0.54920 0.59778 Eigenvalues --- 0.62761 0.63280 1.25776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.14862166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.51917368D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87646 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 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2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 A72 2.11115 -0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.771135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785116 2.573003 2 9 0 -3.575938 -1.125955 1.748582 3 9 0 -7.051391 -1.125020 -1.411075 4 8 0 -0.882152 0.266442 -1.285306 5 7 0 -2.115586 2.064142 0.705500 6 7 0 1.549895 -1.023393 0.242603 7 7 0 -1.794343 2.768368 -0.415996 8 7 0 -3.442148 3.817347 0.726066 9 7 0 8.661459 1.011311 -1.651975 10 6 0 -1.571929 -0.220247 -0.149373 11 6 0 -0.893978 -1.578999 0.258521 12 6 0 -1.436420 0.809744 1.008311 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817067 -2.549934 -0.934196 15 6 0 0.478252 -1.405641 0.870536 16 6 0 -3.986879 -0.904010 0.469165 17 6 0 -3.548270 -0.266481 -1.777159 18 6 0 2.663827 -0.995036 1.065031 19 6 0 -5.327197 -1.132318 0.191438 20 6 0 -4.886042 -0.481835 -2.108327 21 6 0 -3.098632 2.706278 1.366359 22 6 0 2.423528 -1.376963 2.363741 23 6 0 -5.753539 -0.911332 -1.112608 24 6 0 3.958284 -0.571922 0.500203 25 6 0 -2.620980 3.804830 -0.356634 26 6 0 5.141456 -0.594407 1.261499 27 6 0 4.024931 -0.131270 -0.833891 28 6 0 6.350343 -0.188727 0.714262 29 6 0 5.229258 0.276347 -1.392275 30 6 0 6.403535 0.251204 -0.620684 31 6 0 7.648664 0.670279 -1.189747 32 1 0 -1.535275 -2.019419 1.026499 33 1 0 -0.376968 1.023140 1.163573 34 1 0 -1.864319 0.423980 1.932565 35 1 0 -0.165979 -2.147804 -1.711277 36 1 0 -1.809389 -2.719929 -1.358788 37 1 0 -0.415364 -3.512142 -0.605514 38 1 0 -1.066911 1.224727 -1.353732 39 1 0 -2.850967 0.060755 -2.538580 40 1 0 -6.007416 -1.468681 0.964118 41 1 0 -5.253130 -0.322699 -3.115591 42 1 0 -3.519725 2.338867 2.291390 43 1 0 3.112711 -1.438342 3.192787 44 1 0 -2.623619 4.572576 -1.117850 45 1 0 5.124502 -0.935416 2.290796 46 1 0 3.117016 -0.112211 -1.424324 47 1 0 7.255017 -0.211725 1.311714 48 1 0 5.267193 0.615065 -2.421847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463817 0.000000 3 F 8.794686 4.697042 0.000000 4 O 4.668653 4.289490 6.325464 0.000000 5 N 5.155651 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343469 8.759401 3.148497 4.814862 7 N 6.016607 4.798461 6.617039 2.801326 1.362676 8 N 7.243453 5.049720 6.482360 4.817481 2.198617 9 N 9.385265 12.879657 15.859243 9.579654 11.082005 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868409 12 C 3.743189 2.978668 6.412849 2.421378 1.458243 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921299 4.103216 6.412845 2.838923 5.066009 15 C 1.767060 4.157601 7.872739 3.048642 4.335278 16 C 5.267593 1.361998 3.602135 3.753326 3.516748 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278459 10.026637 4.437271 5.686002 19 C 6.570206 2.343426 2.353921 4.888326 4.560270 20 C 7.450213 4.123955 2.364019 4.155528 4.698409 21 C 6.043804 3.880712 6.165816 4.230475 1.347388 22 C 1.724365 6.036143 10.202294 5.190746 5.932498 23 C 7.535924 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657016 11.188022 5.226922 6.624415 25 C 7.160306 5.445779 6.711468 4.050451 2.100844 26 C 4.724799 8.747156 12.493586 6.596296 7.748656 27 C 4.999353 8.088991 11.135780 4.943826 6.700411 28 C 6.102536 10.023934 13.601476 7.517608 8.760562 29 C 6.319482 9.453195 12.360361 6.112354 7.844973 30 C 6.795677 10.348906 13.548200 7.315954 8.810274 31 C 8.223336 11.741036 14.810932 8.540904 10.043674 32 H 2.778625 2.341792 6.096659 3.316048 4.137061 33 H 3.341917 3.897980 7.469359 2.612435 2.077573 34 H 3.490567 2.316417 6.362786 3.368110 2.063723 35 H 4.398457 4.964133 6.967432 2.554004 5.232807 36 H 4.789699 3.913719 5.479512 3.127871 5.219423 37 H 3.803958 4.607047 7.098178 3.867519 5.975321 38 H 5.274533 4.630904 6.429510 0.978330 2.458612 39 H 6.525633 4.507063 4.507869 2.342912 3.883091 40 H 6.964477 2.577776 2.617160 5.859939 5.262515 41 H 8.406661 5.207530 2.604387 4.775194 5.490167 42 H 5.950931 3.507534 6.178950 4.903518 2.135913 43 H 2.456337 6.849915 11.162557 6.238472 6.766763 44 H 8.093221 6.449542 7.221755 4.647962 3.142443 45 H 4.454133 8.719401 12.727614 7.093155 7.995585 46 H 4.932211 7.476004 10.218731 4.019459 6.054155 47 H 6.799630 10.878246 14.591812 8.554921 9.662052 48 H 7.142311 9.930991 12.481869 6.263203 8.147733 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674206 12.650146 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586751 2.448054 3.626056 10.444372 1.555467 13 C 4.697323 3.474569 4.468204 11.870335 1.542534 14 C 3.052490 5.432121 7.084475 10.150868 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542694 4.367732 4.759616 12.967194 2.584976 17 C 5.535670 3.760231 4.791143 12.277048 2.560811 18 C 1.384932 6.019296 7.781828 6.883251 4.474003 19 C 6.878145 5.297678 5.323385 14.271503 3.879441 20 C 6.873241 4.794414 5.348044 13.637174 3.858662 21 C 6.064824 2.209483 1.327574 12.258996 3.632192 22 C 2.321093 6.534611 8.004311 7.793690 4.859775 23 C 7.428950 5.449835 5.575272 14.552650 4.346410 24 C 2.463842 6.714884 8.607153 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695088 4.164698 26 C 3.757856 7.888444 9.665843 4.843251 6.870232 27 C 2.842627 6.515097 8.589663 4.844805 5.639267 28 C 4.895245 8.738295 10.580248 3.518583 7.969269 29 C 4.230823 7.516266 9.603089 3.519605 6.931635 30 C 5.091923 8.578066 10.557868 2.596063 8.003276 31 C 6.489617 9.704177 11.686765 1.164350 9.321736 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957919 2.747693 4.170652 9.466816 2.167434 34 H 4.075257 3.319155 3.931936 11.134895 2.198860 35 H 2.833050 5.338358 7.228897 9.375883 2.851616 36 H 4.089923 5.568706 7.053261 11.119656 2.787020 37 H 3.282593 6.432908 8.040891 10.195362 3.518846 38 H 3.801316 1.947135 4.085216 9.735279 1.947685 39 H 5.317701 3.599026 5.011924 11.585576 2.724557 40 H 7.604723 6.132478 5.880422 15.105303 4.740463 41 H 7.619028 5.367096 5.931101 14.054805 4.728656 42 H 6.418985 3.239036 2.154567 12.872209 4.037362 43 H 3.364248 7.402628 8.756321 7.762804 5.882146 44 H 7.112238 2.106055 2.154156 11.845712 5.001516 45 H 4.120758 8.301514 9.920918 5.643160 7.162965 46 H 2.462674 5.782379 7.942810 5.661711 4.860389 47 H 5.860905 9.682812 11.445773 3.501050 8.947056 48 H 4.858203 7.650192 9.798805 3.502963 7.255031 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929932 3.092487 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837472 4.511112 17 C 3.593322 3.657460 1.400548 3.658444 4.951855 18 C 3.694516 4.480232 5.950371 4.304793 2.232299 19 C 4.456170 4.424594 2.458227 4.859831 5.851421 20 C 4.768890 4.825090 2.447648 4.712979 6.205054 21 C 4.944836 2.547153 3.672467 6.174614 5.472461 22 C 3.934287 4.638759 6.242207 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204383 6.558386 24 C 4.961558 5.591959 7.085296 5.364141 3.597618 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196922 6.730839 8.383472 6.644483 4.749360 27 C 5.242609 5.839998 7.099706 5.413404 4.136185 28 C 7.390584 7.856022 9.488034 7.724278 5.998895 29 C 6.607682 7.104829 8.370371 6.689974 5.524622 30 C 7.574717 8.026860 9.489837 7.751242 6.330706 31 C 8.951730 9.348244 10.790285 9.061108 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591573 34 H 2.784943 1.089108 2.836167 4.261364 3.156432 35 H 2.175691 4.213938 3.563857 1.090633 2.762535 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677838 4.985588 40 H 5.163069 5.107560 3.433475 5.631378 6.486649 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135832 2.885249 3.971676 6.450515 5.658974 43 H 4.968225 5.524529 7.246709 5.806099 3.512021 44 H 6.536661 4.482065 5.098838 7.350341 7.022420 45 H 6.384860 6.909128 8.651798 6.950502 4.881176 46 H 4.590372 5.244187 6.256801 4.654001 3.728595 47 H 8.329752 8.756514 10.470757 8.698843 6.895260 48 H 7.068120 7.532750 8.616788 7.017731 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870152 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824673 4.349848 6.855396 4.591488 5.043049 22 C 6.701226 7.351368 1.374866 8.053105 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952160 7.850352 1.474339 9.307499 9.221423 25 C 4.972001 4.410593 7.279356 5.656804 5.155039 26 C 9.167886 9.211532 2.517488 10.536938 10.579182 27 C 8.153783 7.632917 2.490905 9.461274 9.008469 28 C 10.364837 10.207633 3.789930 11.727261 11.589187 29 C 9.476043 8.802716 3.773090 10.767136 10.168916 30 C 10.511089 10.032141 4.287210 11.839921 11.410739 31 C 11.858172 11.251396 5.718908 13.173079 12.621014 32 H 2.750477 3.871104 4.322418 3.982832 4.839311 33 H 4.150611 4.513113 3.650914 5.485966 5.770791 34 H 2.900062 4.132129 4.823933 4.176735 5.126414 35 H 4.571720 3.870867 4.128506 5.593720 5.021164 36 H 3.373490 3.036141 5.372133 4.159168 3.877714 37 H 4.551154 4.660705 4.313694 5.515868 5.606083 38 H 4.047307 2.925772 4.969524 5.108156 4.250592 39 H 3.356723 1.083086 6.671856 3.874033 2.149663 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748999 4.831330 7.131281 4.441383 5.401915 43 H 7.622848 8.392991 2.219315 8.962912 9.643483 44 H 5.862601 4.970527 7.982504 6.447433 5.625537 45 H 9.291748 9.602745 2.749723 10.662274 10.943902 46 H 7.394428 6.676402 2.679860 8.657716 8.040735 47 H 11.294661 11.236331 4.664060 12.665489 12.616455 48 H 9.813429 8.882856 4.639856 11.050960 10.217126 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126491 8.897541 0.000000 24 C 7.829233 2.544865 9.850678 0.000000 25 C 2.098493 7.726480 5.711971 7.948386 0.000000 26 C 8.877194 3.035533 11.155166 1.407115 9.067913 27 C 7.977339 3.786964 9.813494 1.406565 7.738785 28 C 9.904010 4.421827 12.262282 2.431996 9.878256 29 C 9.103207 4.971238 11.050368 2.432367 8.668851 30 C 10.013337 5.234326 12.222435 2.813037 9.702569 31 C 11.233136 6.642328 13.495425 4.244750 10.769637 32 H 4.989169 4.227658 4.857714 5.705385 6.083888 33 H 3.206483 3.878618 6.150667 4.666764 3.883867 34 H 2.655749 4.670647 5.116851 6.078337 4.152483 35 H 6.452474 4.889327 5.753963 4.937975 6.579965 36 H 6.207439 5.794684 4.346027 6.429295 6.650975 37 H 7.053862 4.629770 5.959653 5.384821 7.646225 38 H 3.704293 5.724645 5.156101 5.649566 3.172738 39 H 4.723206 7.343030 3.376873 7.483340 4.339571 40 H 5.104224 8.546822 2.165151 10.016714 6.404862 41 H 5.822752 9.490292 2.146821 9.898799 5.619302 42 H 1.080736 7.009628 5.209695 8.222022 3.157343 43 H 7.687295 1.079842 9.870388 2.952234 8.541923 44 H 3.143247 8.543547 6.314244 8.509137 1.081153 45 H 9.040821 2.737799 11.398048 2.167582 9.458927 46 H 7.373336 4.053388 8.911931 2.150086 7.029066 47 H 10.757127 5.080140 13.251011 3.414197 10.791265 48 H 9.418636 5.912398 11.202702 3.414756 8.755740 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101351 7.541877 8.419836 33 H 5.751438 4.969833 6.850343 6.206434 7.053699 34 H 7.111141 6.530303 8.327085 7.835508 8.654845 35 H 6.278479 4.732858 7.223827 5.923416 7.078357 36 H 7.726447 6.404370 8.791231 7.649924 8.764961 37 H 6.548065 5.585577 7.652560 6.843493 7.788477 38 H 6.978001 5.294886 7.828799 6.367311 7.569191 39 H 8.874044 7.086665 9.762547 8.163978 9.453063 40 H 11.187051 10.279567 12.426379 11.612947 12.629382 41 H 11.281851 9.556423 12.219914 10.639979 11.934478 42 H 9.202218 8.531752 10.309912 9.714323 10.550336 43 H 2.925389 4.330672 4.264608 5.333172 5.312876 44 H 9.625768 8.149235 10.322725 8.955478 10.020526 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370985 3.258471 0.000000 34 H 10.015306 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285343 4.772423 0.000000 36 H 10.048724 2.501088 4.735472 4.551943 1.775492 37 H 9.102886 2.479090 4.868257 4.902487 1.773788 38 H 8.734732 4.050846 2.617916 3.475170 3.509057 39 H 10.603449 4.332200 4.555524 4.593097 3.573699 40 H 13.989382 4.506356 6.160430 4.656748 6.460753 41 H 13.082476 5.818781 6.625669 6.125802 5.584103 42 H 11.816743 4.953045 3.588876 2.556544 6.884706 43 H 6.650396 5.160836 4.728050 5.461431 5.941632 44 H 10.988763 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864848 5.947498 7.128808 6.743564 46 H 4.604688 5.593549 4.493791 6.030747 3.873505 47 H 2.681454 8.978771 7.732659 9.162525 8.243667 48 H 2.681888 8.068777 6.699128 8.357983 6.136588 36 37 38 39 40 36 H 0.000000 37 H 1.771533 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195152 4.736507 2.437530 0.000000 40 H 4.958320 6.157152 6.085677 4.956938 0.000000 41 H 4.548893 6.314825 4.798240 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381973 4.737898 43 H 6.825420 5.583462 6.725475 8.406028 9.388535 44 H 7.341775 8.396520 3.699605 4.735683 7.230592 45 H 8.036341 6.761527 7.502159 9.376744 11.223370 46 H 5.574402 4.970683 4.392907 6.073575 9.528899 47 H 9.776815 8.567570 8.855646 10.818037 13.326397 48 H 7.894953 7.254265 6.452397 8.137900 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536963 7.685638 0.000000 44 H 5.904999 4.173174 9.360460 0.000000 45 H 11.717495 9.243569 2.261377 10.099021 0.000000 46 H 8.541899 7.991285 4.803785 7.415933 4.302299 47 H 13.269027 11.115770 4.711870 11.241876 2.453859 48 H 10.584795 10.119092 6.354714 8.923409 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377223740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1458 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3052 819. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000561 -0.000002619 -0.000001855 2 9 0.000000341 -0.000002379 -0.000000545 3 9 -0.000000113 0.000000571 -0.000000121 4 8 -0.000000202 0.000001171 0.000000533 5 7 -0.000000170 -0.000000963 0.000002711 6 7 0.000000008 0.000000003 -0.000001111 7 7 -0.000000549 0.000000173 0.000003254 8 7 -0.000000410 -0.000001280 0.000004725 9 7 -0.000000397 0.000002903 -0.000000034 10 6 -0.000000078 -0.000000036 0.000000146 11 6 0.000000256 -0.000000421 -0.000001504 12 6 0.000000082 -0.000001276 0.000001166 13 6 -0.000000018 0.000000104 -0.000000049 14 6 0.000000195 0.000000901 -0.000002542 15 6 0.000000446 -0.000000961 -0.000001655 16 6 0.000000231 -0.000001043 -0.000000355 17 6 -0.000000246 0.000001432 0.000000337 18 6 0.000000298 -0.000000869 -0.000001374 19 6 0.000000078 -0.000000928 -0.000000384 20 6 -0.000000222 0.000001608 0.000000282 21 6 -0.000000176 -0.000001995 0.000003418 22 6 0.000000492 -0.000002263 -0.000001690 23 6 0.000000034 0.000000413 -0.000000013 24 6 0.000000154 -0.000000022 -0.000001095 25 6 -0.000000458 0.000000070 0.000004551 26 6 0.000000331 -0.000000669 -0.000001277 27 6 -0.000000112 0.000001445 -0.000000677 28 6 0.000000077 0.000000068 -0.000001096 29 6 -0.000000161 0.000002179 -0.000000268 30 6 -0.000000081 0.000001510 -0.000000554 31 6 -0.000000385 0.000002251 -0.000000246 32 1 0.000000438 -0.000001317 -0.000001861 33 1 0.000000013 -0.000001295 0.000001271 34 1 0.000000207 -0.000002339 0.000000802 35 1 0.000000020 0.000001802 -0.000002173 36 1 0.000000155 0.000001212 -0.000002566 37 1 0.000000362 0.000000580 -0.000003623 38 1 -0.000000387 0.000001294 0.000001615 39 1 -0.000000371 0.000002335 0.000000589 40 1 0.000000341 -0.000001850 -0.000000601 41 1 -0.000000424 0.000002639 0.000000503 42 1 -0.000000003 -0.000002932 0.000003125 43 1 0.000000660 -0.000003015 -0.000001902 44 1 -0.000000785 0.000000866 0.000005380 45 1 0.000000431 -0.000001829 -0.000001630 46 1 -0.000000203 0.000001949 -0.000000460 47 1 0.000000199 -0.000000488 -0.000001162 48 1 -0.000000458 0.000003305 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005380 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000035 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 DE= -3.18D-12 DEPred=-1.77D-12 R= 1.80D+00 Trust test= 1.80D+00 RLast= 4.77D-05 DXMaxT set to 8.93D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00240 0.00336 0.00418 0.00523 Eigenvalues --- 0.00732 0.00964 0.01336 0.01409 0.01478 Eigenvalues --- 0.01742 0.01781 0.01878 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02108 0.02119 0.02129 Eigenvalues --- 0.02130 0.02147 0.02162 0.02166 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02259 0.02390 Eigenvalues --- 0.02445 0.02571 0.02935 0.03772 0.04611 Eigenvalues --- 0.04765 0.04900 0.05398 0.05512 0.05621 Eigenvalues --- 0.05758 0.05826 0.05890 0.06447 0.07222 Eigenvalues --- 0.07962 0.08274 0.08421 0.09425 0.12534 Eigenvalues --- 0.14402 0.15315 0.15510 0.15978 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16026 0.16087 0.16122 0.16203 0.17303 Eigenvalues --- 0.18034 0.19095 0.19569 0.20475 0.21965 Eigenvalues --- 0.22380 0.22725 0.22965 0.23911 0.23941 Eigenvalues --- 0.24164 0.24377 0.24837 0.24988 0.24994 Eigenvalues --- 0.25293 0.25461 0.25772 0.25976 0.26460 Eigenvalues --- 0.26734 0.27985 0.28485 0.29319 0.30185 Eigenvalues --- 0.31070 0.31720 0.33032 0.34374 0.34451 Eigenvalues --- 0.34545 0.34642 0.34685 0.34830 0.35090 Eigenvalues --- 0.35201 0.35434 0.35453 0.35523 0.35533 Eigenvalues --- 0.35623 0.35667 0.35684 0.35921 0.36103 Eigenvalues --- 0.36204 0.40670 0.41120 0.41133 0.41651 Eigenvalues --- 0.42027 0.42659 0.44165 0.44375 0.45059 Eigenvalues --- 0.45624 0.46139 0.46513 0.46868 0.47117 Eigenvalues --- 0.47374 0.48014 0.48468 0.49325 0.50356 Eigenvalues --- 0.51342 0.53087 0.53705 0.54938 0.59731 Eigenvalues --- 0.62799 0.63254 1.25639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.21277860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.06701625D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 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0.00001 0.00001 0.00817 D103 0.00267 -0.00000 0.00000 0.00001 0.00001 0.00268 D104 -3.13409 0.00000 0.00000 0.00001 0.00001 -3.13407 D105 3.13891 -0.00000 0.00000 -0.00001 -0.00001 3.13890 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00001 -0.00001 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00001 -0.00001 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00001 -0.00001 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00001 -0.00001 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000444 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.486449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785088 2.573026 2 9 0 -3.575947 -1.125934 1.748590 3 9 0 -7.051384 -1.125041 -1.411084 4 8 0 -0.882148 0.266427 -1.285303 5 7 0 -2.115589 2.064149 0.705479 6 7 0 1.549894 -1.023391 0.242615 7 7 0 -1.794344 2.768363 -0.416025 8 7 0 -3.442150 3.817355 0.726023 9 7 0 8.661450 1.011326 -1.651980 10 6 0 -1.571929 -0.220249 -0.149367 11 6 0 -0.893978 -1.578996 0.258544 12 6 0 -1.436424 0.809755 1.008306 13 6 0 -3.058003 -0.467623 -0.480731 14 6 0 -0.817068 -2.549945 -0.934162 15 6 0 0.478253 -1.405632 0.870555 16 6 0 -3.986882 -0.904005 0.469168 17 6 0 -3.548262 -0.266504 -1.777162 18 6 0 2.663828 -0.995031 1.065040 19 6 0 -5.327198 -1.132318 0.191437 20 6 0 -4.886031 -0.481864 -2.108333 21 6 0 -3.098637 2.706293 1.366329 22 6 0 2.423533 -1.376944 2.363754 23 6 0 -5.753534 -0.911349 -1.112613 24 6 0 3.958284 -0.571921 0.500206 25 6 0 -2.620980 3.804826 -0.356675 26 6 0 5.141481 -0.594532 1.261459 27 6 0 4.024904 -0.131146 -0.833849 28 6 0 6.350366 -0.188848 0.714220 29 6 0 5.229229 0.276476 -1.392234 30 6 0 6.403530 0.251210 -0.620685 31 6 0 7.648657 0.670290 -1.189750 32 1 0 -1.535275 -2.019408 1.026526 33 1 0 -0.376972 1.023153 1.163569 34 1 0 -1.864325 0.424002 1.932564 35 1 0 -0.165980 -2.147824 -1.711249 36 1 0 -1.809390 -2.719946 -1.358751 37 1 0 -0.415364 -3.512149 -0.605470 38 1 0 -1.066908 1.224712 -1.353740 39 1 0 -2.850955 0.060723 -2.538583 40 1 0 -6.007420 -1.468672 0.964118 41 1 0 -5.253115 -0.322741 -3.115601 42 1 0 -3.519732 2.338892 2.291363 43 1 0 3.112717 -1.438305 3.192801 44 1 0 -2.623617 4.572564 -1.117899 45 1 0 5.124549 -0.935651 2.290719 46 1 0 3.116970 -0.111994 -1.424249 47 1 0 7.255060 -0.211944 1.311637 48 1 0 5.267143 0.615292 -2.421775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794694 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155656 3.660240 6.246026 2.952354 0.000000 6 N 2.575441 5.343475 8.759397 3.148491 4.814864 7 N 6.016610 4.798459 6.617039 2.801326 1.362676 8 N 7.243458 5.049718 6.482366 4.817482 2.198617 9 N 9.385263 12.879660 15.859232 9.579644 11.081995 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101364 6.395887 2.406074 3.868410 12 C 3.743194 2.978670 6.412851 2.421378 1.458243 13 C 5.064398 2.381493 4.152692 2.433210 2.950442 14 C 3.921299 4.103216 6.412839 2.838924 5.066009 15 C 1.767061 4.157609 7.872740 3.048638 4.335280 16 C 5.267603 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762989 3.694321 18 C 2.553012 6.278469 10.026636 4.437267 5.686009 19 C 6.570216 2.343426 2.353921 4.888325 4.560272 20 C 7.450217 4.123955 2.364019 4.155527 4.698412 21 C 6.043811 3.880710 6.165821 4.230475 1.347388 22 C 1.724365 6.036158 10.202299 5.190743 5.932506 23 C 7.535931 3.602001 1.348764 5.014716 5.039215 24 C 3.998642 7.657025 11.188018 5.226916 6.624420 25 C 7.160309 5.445778 6.711472 4.050451 2.100844 26 C 4.724799 8.747185 12.493594 6.596313 7.748727 27 C 4.999351 8.088976 11.135761 4.943787 6.700337 28 C 6.102535 10.023959 13.601481 7.517621 8.760621 29 C 6.319480 9.453182 12.360342 6.112320 7.844905 30 C 6.795675 10.348911 13.548192 7.315945 8.810270 31 C 8.223334 11.741040 14.810922 8.540894 10.043667 32 H 2.778628 2.341797 6.096662 3.316047 4.137061 33 H 3.341919 3.897983 7.469361 2.612434 2.077573 34 H 3.490575 2.316419 6.362790 3.368110 2.063723 35 H 4.398456 4.964133 6.967422 2.554004 5.232807 36 H 4.789699 3.913716 5.479503 3.127874 5.219422 37 H 3.803956 4.607050 7.098173 3.867519 5.975321 38 H 5.274532 4.630903 6.429508 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342910 3.883094 40 H 6.964490 2.577775 2.617160 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775193 5.490170 42 H 5.950939 3.507532 6.178957 4.903519 2.135913 43 H 2.456338 6.849931 11.162564 6.238467 6.766768 44 H 8.093223 6.449540 7.221757 4.647963 3.142443 45 H 4.454131 8.719446 12.727629 7.093189 7.995710 46 H 4.932209 7.475970 10.218701 4.019384 6.054008 47 H 6.799630 10.878283 14.591823 8.554946 9.662148 48 H 7.142309 9.930964 12.481841 6.263150 8.147616 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674193 12.650132 0.000000 10 C 3.247224 3.008716 4.535006 10.416173 0.000000 11 C 2.506285 4.490571 5.986011 10.082960 1.572324 12 C 3.586754 2.448054 3.626055 10.444367 1.555467 13 C 4.697321 3.474568 4.468206 11.870328 1.542534 14 C 3.052488 5.432121 7.084475 10.150872 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367731 4.759617 12.967191 2.584977 17 C 5.535664 3.760231 4.791148 12.277035 2.560810 18 C 1.384932 6.019301 7.781836 6.883250 4.474004 19 C 6.878145 5.297677 5.323388 14.271498 3.879441 20 C 6.873234 4.794415 5.348051 13.637160 3.858662 21 C 6.064826 2.209483 1.327574 12.258986 3.632192 22 C 2.321094 6.534617 8.004321 7.793687 4.859777 23 C 7.428947 5.449835 5.575278 14.552640 4.346410 24 C 2.463842 6.714887 8.607158 5.409098 5.579325 25 C 6.408356 1.327067 1.358938 11.695071 4.164699 26 C 3.757853 7.888516 9.665929 4.843251 6.870254 27 C 2.842631 6.515012 8.589573 4.844805 5.639237 28 C 4.895243 8.738355 10.580321 3.518583 7.969286 29 C 4.230826 7.516186 9.603002 3.519604 6.931608 30 C 5.091923 8.578058 10.557861 2.596063 8.003272 31 C 6.489618 9.704166 11.686754 1.164350 9.321731 32 H 3.335392 5.007076 6.147705 10.969637 2.149660 33 H 2.957923 2.747693 4.170651 9.466811 2.167434 34 H 4.075262 3.319155 3.931936 11.134892 2.198861 35 H 2.833048 5.338358 7.228897 9.375887 2.851616 36 H 4.089922 5.568706 7.053261 11.119661 2.787020 37 H 3.282592 6.432908 8.040892 10.195370 3.518846 38 H 3.801312 1.947134 4.085216 9.735268 1.947684 39 H 5.317691 3.599027 5.011931 11.585559 2.724556 40 H 7.604725 6.132476 5.880423 15.105301 4.740464 41 H 7.619020 5.367097 5.931110 14.054787 4.728656 42 H 6.418989 3.239036 2.154567 12.872201 4.037363 43 H 3.364248 7.402630 8.756326 7.762797 5.882147 44 H 7.112237 2.106055 2.154156 11.845691 5.001516 45 H 4.120750 8.301641 9.921072 5.643160 7.163004 46 H 2.462683 5.782212 7.942639 5.661711 4.860330 47 H 5.860902 9.682911 11.445895 3.501049 8.947085 48 H 4.858208 7.650055 9.798654 3.502963 7.254989 11 12 13 14 15 11 C 0.000000 12 C 2.561743 0.000000 13 C 2.542573 2.545279 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931365 3.900120 2.498862 0.000000 16 C 3.172700 3.119692 1.398411 3.837470 4.511116 17 C 3.593321 3.657462 1.400548 3.658438 4.951852 18 C 3.694515 4.480239 5.950371 4.304789 2.232299 19 C 4.456171 4.424596 2.458227 4.859827 5.851424 20 C 4.768888 4.825092 2.447648 4.712972 6.205052 21 C 4.944837 2.547153 3.672469 6.174614 5.472464 22 C 3.934288 4.638767 6.242211 4.770082 2.452465 23 C 5.093241 5.108614 2.803936 5.204377 6.558386 24 C 4.961557 5.591965 7.085294 5.364138 3.597617 25 C 5.687405 3.498113 4.296534 6.631042 6.185484 26 C 6.196917 6.730895 8.383488 6.644449 4.749357 27 C 5.242614 5.839943 7.099681 5.413441 4.136187 28 C 7.390581 7.856068 9.488047 7.724251 5.998893 29 C 6.607686 7.104780 8.370348 6.690006 5.524624 30 C 7.574717 8.026859 9.489832 7.751244 6.330706 31 C 8.951730 9.348241 10.790279 9.061112 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836169 4.261364 3.156436 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266246 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722979 38 H 3.238849 2.426519 2.755104 3.806114 3.775410 39 H 3.787130 3.891320 2.134659 3.677832 4.985584 40 H 5.163070 5.107562 3.433475 5.631375 6.486654 41 H 5.653769 5.732041 3.432499 5.421958 7.064749 42 H 5.135833 2.885249 3.971678 6.450514 5.658978 43 H 4.968226 5.524534 7.246712 5.806098 3.512022 44 H 6.536661 4.482065 5.098839 7.350342 7.022420 45 H 6.384849 6.909225 8.651828 6.950440 4.881169 46 H 4.590380 5.244077 6.256755 4.654078 3.728599 47 H 8.329746 8.756585 10.470779 8.698800 6.895257 48 H 7.068127 7.532667 8.616751 7.017787 6.152807 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824674 4.349853 6.855405 4.591491 5.043054 22 C 6.701235 7.351367 1.374866 8.053113 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850345 1.474339 9.307500 9.221415 25 C 4.972002 4.410597 7.279361 5.656805 5.155044 26 C 9.167906 9.211539 2.517488 10.536954 10.579187 27 C 8.153764 7.632890 2.490905 9.461256 9.008445 28 C 10.364854 10.207637 3.789930 11.727274 11.589189 29 C 9.476025 8.802689 3.773090 10.767119 10.168892 30 C 10.511088 10.032130 4.287209 11.839919 11.410727 31 C 11.858169 11.251384 5.718907 13.173075 12.621001 32 H 2.750481 3.871105 4.322418 3.982835 4.839313 33 H 4.150613 4.513114 3.650923 5.485968 5.770792 34 H 2.900065 4.132131 4.823942 4.176739 5.126417 35 H 4.571716 3.870858 4.128502 5.593714 5.021153 36 H 3.373484 3.036135 5.372130 4.159161 3.877706 37 H 4.551153 4.660700 4.313689 5.515865 5.606077 38 H 4.047305 2.925769 4.969522 5.108153 4.250589 39 H 3.356723 1.083086 6.671848 3.874033 2.149662 40 H 2.155551 3.873923 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978181 3.405497 1.083817 42 H 3.749001 4.831335 7.131292 4.441388 5.401922 43 H 7.622857 8.392991 2.219315 8.962922 9.643484 44 H 5.862601 4.970531 7.982507 6.447433 5.625542 45 H 9.291782 9.602763 2.749720 10.662301 10.943916 46 H 7.394391 6.676357 2.679861 8.657683 8.040697 47 H 11.294687 11.236344 4.664059 12.665511 12.616464 48 H 9.813398 8.882818 4.639856 11.050931 10.217091 21 22 23 24 25 21 C 0.000000 22 C 6.939888 0.000000 23 C 5.126496 8.897546 0.000000 24 C 7.829240 2.544864 9.850675 0.000000 25 C 2.098493 7.726486 5.711974 7.948388 0.000000 26 C 8.877274 3.035534 11.155175 1.407115 9.067994 27 C 7.977260 3.786960 9.813474 1.406565 7.738692 28 C 9.904078 4.421827 12.262288 2.431996 9.878325 29 C 9.103133 4.971234 11.050348 2.432367 8.668761 30 C 10.013333 5.234323 12.222428 2.813036 9.702560 31 C 11.233129 6.642325 13.495416 4.244749 10.769623 32 H 4.989170 4.227659 4.857717 5.705385 6.083889 33 H 3.206483 3.878626 6.150669 4.666771 3.883867 34 H 2.655749 4.670659 5.116856 6.078345 4.152483 35 H 6.452473 4.889324 5.753954 4.937971 6.579965 36 H 6.207438 5.794682 4.346018 6.429292 6.650976 37 H 7.053862 4.629766 5.959648 5.384817 7.646226 38 H 3.704292 5.724645 5.156099 5.649563 3.172739 39 H 4.723211 7.343025 3.376873 7.483329 4.339576 40 H 5.104226 8.546834 2.165151 10.016718 6.404862 41 H 5.822759 9.490290 2.146821 9.898789 5.619308 42 H 1.080736 7.009642 5.209702 8.222031 3.157344 43 H 7.687302 1.079842 9.870394 2.952232 8.541925 44 H 3.143247 8.543552 6.314247 8.509138 1.081153 45 H 9.040964 2.737802 11.398067 2.167581 9.459071 46 H 7.373183 4.053384 8.911897 2.150086 7.028888 47 H 10.757237 5.080141 13.251025 3.414197 10.791380 48 H 9.418508 5.912394 11.202671 3.414756 8.755584 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831145 6.159718 8.101347 7.541883 8.419836 33 H 5.751505 4.969768 6.850397 6.206379 7.053699 34 H 7.111196 6.530256 8.327130 7.835467 8.654846 35 H 6.278443 4.732899 7.223798 5.923452 7.078359 36 H 7.726415 6.404404 8.791205 7.649955 8.764962 37 H 6.548011 5.585635 7.652517 6.843545 7.788481 38 H 6.978038 5.294827 7.828830 6.367258 7.569183 39 H 8.874047 7.086633 9.762547 8.163948 9.453048 40 H 11.187070 10.279552 12.426395 11.612933 12.629382 41 H 11.281851 9.556398 12.219912 10.639952 11.934463 42 H 9.202298 8.531680 10.309980 9.714255 10.550335 43 H 2.925392 4.330665 4.264608 5.333164 5.312870 44 H 9.625850 8.149136 10.322795 8.955380 10.020515 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877346 2.147923 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370982 3.258470 0.000000 34 H 10.015304 2.626676 1.778357 0.000000 35 H 8.323598 3.063800 4.285346 4.772424 0.000000 36 H 10.048727 2.501088 4.735474 4.551942 1.775492 37 H 9.102891 2.479090 4.868258 4.902487 1.773788 38 H 8.734722 4.050845 2.617916 3.475169 3.509057 39 H 10.603433 4.332200 4.555524 4.593099 3.573689 40 H 13.989380 4.506361 6.160432 4.656752 6.460748 41 H 13.082459 5.818783 6.625670 6.125806 5.584091 42 H 11.816738 4.953045 3.588876 2.556544 6.884705 43 H 6.650390 5.160839 4.728053 5.461440 5.941631 44 H 10.988746 7.016918 4.780255 5.205038 7.180227 45 H 4.589536 6.864835 5.947613 7.128904 6.743501 46 H 4.604688 5.593560 4.493661 6.030653 3.873595 47 H 2.681454 8.978765 7.732742 9.162596 8.243623 48 H 2.681887 8.068786 6.699035 8.357911 6.136651 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195149 4.736501 2.437529 0.000000 40 H 4.958313 6.157150 6.085675 4.956938 0.000000 41 H 4.548885 6.314817 4.798238 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381978 4.737902 43 H 6.825421 5.583462 6.725471 8.406024 9.388549 44 H 7.341776 8.396521 3.699605 4.735688 7.230592 45 H 8.036283 6.761426 7.502226 9.376757 11.223400 46 H 5.574471 4.970799 4.392788 6.073525 9.528870 47 H 9.776774 8.567501 8.855698 10.818045 13.326422 48 H 7.895007 7.254352 6.452309 8.137857 11.955039 41 42 43 44 45 41 H 0.000000 42 H 6.270898 0.000000 43 H 10.536962 7.685648 0.000000 44 H 5.905005 4.173174 9.360461 0.000000 45 H 11.717502 9.243712 2.261389 10.099167 0.000000 46 H 8.541862 7.991146 4.803777 7.415745 4.302298 47 H 13.269030 11.115879 4.711873 11.241995 2.453861 48 H 10.584759 10.118973 6.354704 8.923239 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691307 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377998869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000002842 -0.000001963 2 9 0.000000446 -0.000002368 -0.000000574 3 9 -0.000000152 0.000000549 -0.000000135 4 8 -0.000000182 0.000001321 0.000000440 5 7 -0.000000316 -0.000001120 0.000002635 6 7 0.000000125 -0.000000154 -0.000001092 7 7 -0.000000371 0.000000341 0.000003477 8 7 -0.000000357 -0.000001204 0.000004629 9 7 -0.000000509 0.000002870 0.000000006 10 6 -0.000000051 -0.000000190 0.000000176 11 6 0.000000138 -0.000000215 -0.000001435 12 6 0.000000041 -0.000001406 0.000001086 13 6 -0.000000042 0.000000127 -0.000000024 14 6 0.000000208 0.000000836 -0.000002548 15 6 0.000000400 -0.000000761 -0.000001550 16 6 0.000000245 -0.000001008 -0.000000275 17 6 -0.000000246 0.000001435 0.000000322 18 6 0.000000335 -0.000000887 -0.000001349 19 6 0.000000011 -0.000000941 -0.000000460 20 6 -0.000000299 0.000001603 0.000000293 21 6 0.000000011 -0.000001964 0.000003457 22 6 0.000000423 -0.000002132 -0.000001713 23 6 0.000000142 0.000000456 0.000000033 24 6 0.000000104 -0.000000023 -0.000001104 25 6 -0.000000688 -0.000000036 0.000004457 26 6 0.000000296 -0.000000665 -0.000001331 27 6 -0.000000142 0.000001429 -0.000000633 28 6 -0.000000021 0.000000032 -0.000000942 29 6 -0.000000290 0.000002130 -0.000000308 30 6 -0.000000153 0.000001502 -0.000000543 31 6 -0.000000018 0.000002355 -0.000000399 32 1 0.000000418 -0.000001346 -0.000001792 33 1 0.000000023 -0.000001312 0.000001262 34 1 0.000000145 -0.000002373 0.000000847 35 1 0.000000028 0.000001813 -0.000002175 36 1 0.000000160 0.000001197 -0.000002575 37 1 0.000000368 0.000000569 -0.000003629 38 1 -0.000000318 0.000001366 0.000001513 39 1 -0.000000377 0.000002332 0.000000591 40 1 0.000000357 -0.000001850 -0.000000596 41 1 -0.000000413 0.000002644 0.000000509 42 1 -0.000000021 -0.000002933 0.000003155 43 1 0.000000632 -0.000003014 -0.000001895 44 1 -0.000000790 0.000000863 0.000005402 45 1 0.000000476 -0.000001788 -0.000001601 46 1 -0.000000181 0.000001922 -0.000000471 47 1 0.000000231 -0.000000456 -0.000001141 48 1 -0.000000435 0.000003295 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005402 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000047 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 26 DE= 2.55D-11 DEPred=-2.49D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00088 0.00240 0.00346 0.00400 0.00524 Eigenvalues --- 0.00730 0.00964 0.01336 0.01422 0.01478 Eigenvalues --- 0.01742 0.01787 0.01885 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02110 0.02118 0.02130 Eigenvalues --- 0.02132 0.02147 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02260 0.02390 Eigenvalues --- 0.02446 0.02553 0.02941 0.03771 0.04474 Eigenvalues --- 0.04774 0.04908 0.05358 0.05512 0.05613 Eigenvalues --- 0.05621 0.05836 0.05896 0.06476 0.07194 Eigenvalues --- 0.07954 0.08274 0.08429 0.09428 0.12540 Eigenvalues --- 0.14375 0.15282 0.15544 0.15980 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16029 0.16081 0.16120 0.16193 0.17274 Eigenvalues --- 0.18038 0.19093 0.19569 0.20372 0.21960 Eigenvalues --- 0.22372 0.22717 0.23020 0.23915 0.23944 Eigenvalues --- 0.24139 0.24392 0.24849 0.24983 0.24994 Eigenvalues --- 0.25290 0.25448 0.25784 0.25990 0.26550 Eigenvalues --- 0.26765 0.27988 0.28520 0.29386 0.30221 Eigenvalues --- 0.31025 0.31704 0.32750 0.34352 0.34440 Eigenvalues --- 0.34545 0.34635 0.34689 0.34816 0.35085 Eigenvalues --- 0.35178 0.35434 0.35456 0.35516 0.35533 Eigenvalues --- 0.35625 0.35667 0.35692 0.35926 0.36102 Eigenvalues --- 0.36129 0.40743 0.41117 0.41158 0.41688 Eigenvalues --- 0.42020 0.42693 0.44126 0.44311 0.45008 Eigenvalues --- 0.45651 0.46137 0.46476 0.46847 0.47120 Eigenvalues --- 0.47316 0.48007 0.48550 0.49334 0.50300 Eigenvalues --- 0.51329 0.53110 0.53741 0.54924 0.59502 Eigenvalues --- 0.62710 0.63320 1.25666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.79817769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.58863 0.41137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 -0.00000 -0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D102 0.00817 -0.00000 -0.00001 -0.00000 -0.00001 0.00816 D103 0.00268 0.00000 -0.00000 -0.00000 -0.00000 0.00268 D104 -3.13407 -0.00000 -0.00001 0.00000 -0.00001 -3.13408 D105 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 -0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 -0.00000 0.00000 3.13531 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.099538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785104 2.573015 2 9 0 -3.575942 -1.125943 1.748587 3 9 0 -7.051388 -1.125029 -1.411077 4 8 0 -0.882149 0.266431 -1.285306 5 7 0 -2.115585 2.064146 0.705486 6 7 0 1.549894 -1.023393 0.242610 7 7 0 -1.794340 2.768363 -0.416015 8 7 0 -3.442145 3.817353 0.726038 9 7 0 8.661451 1.011325 -1.651976 10 6 0 -1.571929 -0.220250 -0.149370 11 6 0 -0.893979 -1.578999 0.258534 12 6 0 -1.436421 0.809749 1.008307 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817068 -2.549943 -0.934177 15 6 0 0.478252 -1.405638 0.870547 16 6 0 -3.986880 -0.904007 0.469167 17 6 0 -3.548267 -0.266494 -1.777160 18 6 0 2.663827 -0.995034 1.065037 19 6 0 -5.327198 -1.132317 0.191440 20 6 0 -4.886037 -0.481850 -2.108329 21 6 0 -3.098631 2.706288 1.366339 22 6 0 2.423531 -1.376955 2.363749 23 6 0 -5.753537 -0.911340 -1.112608 24 6 0 3.958283 -0.571921 0.500206 25 6 0 -2.620976 3.804827 -0.356661 26 6 0 5.141470 -0.594480 1.261476 27 6 0 4.024914 -0.131195 -0.833865 28 6 0 6.350355 -0.188797 0.714238 29 6 0 5.229239 0.276426 -1.392249 30 6 0 6.403531 0.251211 -0.620684 31 6 0 7.648658 0.670290 -1.189748 32 1 0 -1.535275 -2.019414 1.026514 33 1 0 -0.376969 1.023145 1.163570 34 1 0 -1.864322 0.423992 1.932563 35 1 0 -0.165980 -2.147818 -1.711261 36 1 0 -1.809390 -2.719940 -1.358767 37 1 0 -0.415366 -3.512149 -0.605488 38 1 0 -1.066908 1.224716 -1.353738 39 1 0 -2.850962 0.060736 -2.538581 40 1 0 -6.007418 -1.468674 0.964121 41 1 0 -5.253124 -0.322721 -3.115595 42 1 0 -3.519725 2.338884 2.291372 43 1 0 3.112714 -1.438323 3.192795 44 1 0 -2.623614 4.572568 -1.117882 45 1 0 5.124529 -0.935554 2.290751 46 1 0 3.116988 -0.112081 -1.424278 47 1 0 7.255041 -0.211852 1.311669 48 1 0 5.267162 0.615202 -2.421803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463824 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668653 4.289490 6.325463 0.000000 5 N 5.155655 3.660241 6.246025 2.952354 0.000000 6 N 2.575441 5.343471 8.759399 3.148493 4.814861 7 N 6.016610 4.798461 6.617039 2.801326 1.362676 8 N 7.243458 5.049721 6.482363 4.817481 2.198617 9 N 9.385264 12.879656 15.859236 9.579647 11.081994 10 C 3.912039 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743194 2.978669 6.412849 2.421378 1.458243 13 C 5.064396 2.381493 4.152692 2.433210 2.950442 14 C 3.921298 4.103216 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335278 16 C 5.267598 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278463 10.026637 4.437269 5.686004 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364019 4.155528 4.698409 21 C 6.043810 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190745 5.932502 23 C 7.535928 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657019 11.188020 5.226918 6.624414 25 C 7.160310 5.445780 6.711470 4.050451 2.100844 26 C 4.724800 8.747171 12.493591 6.596306 7.748695 27 C 4.999352 8.088980 11.135769 4.943802 6.700362 28 C 6.102536 10.023946 13.601479 7.517615 8.760593 29 C 6.319481 9.453185 12.360350 6.112332 7.844927 30 C 6.795676 10.348907 13.548195 7.315947 8.810267 31 C 8.223335 11.741036 14.810926 8.540897 10.043665 32 H 2.778626 2.341794 6.096661 3.316048 4.137061 33 H 3.341920 3.897981 7.469360 2.612435 2.077573 34 H 3.490574 2.316417 6.362786 3.368110 2.063723 35 H 4.398455 4.964133 6.967428 2.554003 5.232807 36 H 4.789698 3.913717 5.479509 3.127872 5.219423 37 H 3.803956 4.607048 7.098176 3.867519 5.975321 38 H 5.274534 4.630904 6.429510 0.978330 2.458612 39 H 6.525633 4.507063 4.507869 2.342911 3.883092 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950938 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162561 6.238470 6.766765 44 H 8.093224 6.449543 7.221756 4.647962 3.142443 45 H 4.454132 8.719426 12.727623 7.093175 7.995657 46 H 4.932210 7.475981 10.218713 4.019413 6.054063 47 H 6.799630 10.878266 14.591819 8.554935 9.662105 48 H 7.142310 9.930973 12.481852 6.263169 8.147658 6 7 8 9 10 6 N 0.000000 7 N 5.098540 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674192 12.650130 0.000000 10 C 3.247224 3.008717 4.535006 10.416173 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586751 2.448054 3.626056 10.444365 1.555467 13 C 4.697321 3.474569 4.468205 11.870329 1.542534 14 C 3.052490 5.432120 7.084475 10.150872 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759618 12.967191 2.584977 17 C 5.535667 3.760231 4.791145 12.277040 2.560811 18 C 1.384932 6.019297 7.781830 6.883250 4.474003 19 C 6.878145 5.297678 5.323387 14.271499 3.879441 20 C 6.873238 4.794414 5.348047 13.637165 3.858662 21 C 6.064823 2.209483 1.327574 12.258984 3.632192 22 C 2.321093 6.534614 8.004316 7.793689 4.859776 23 C 7.428949 5.449835 5.575275 14.552644 4.346410 24 C 2.463842 6.714882 8.607151 5.409099 5.579325 25 C 6.408353 1.327067 1.358938 11.695070 4.164699 26 C 3.757854 7.888483 9.665889 4.843251 6.870244 27 C 2.842629 6.515041 8.589604 4.844805 5.639247 28 C 4.895244 8.738326 10.580285 3.518583 7.969278 29 C 4.230824 7.516213 9.603031 3.519604 6.931617 30 C 5.091923 8.578056 10.557857 2.596063 8.003272 31 C 6.489617 9.704164 11.686751 1.164350 9.321731 32 H 3.335391 5.007077 6.147705 10.969637 2.149660 33 H 2.957919 2.747693 4.170651 9.466809 2.167434 34 H 4.075259 3.319155 3.931936 11.134890 2.198860 35 H 2.833050 5.338357 7.228896 9.375886 2.851616 36 H 4.089924 5.568706 7.053261 11.119660 2.787020 37 H 3.282594 6.432908 8.040892 10.195369 3.518846 38 H 3.801312 1.947134 4.085216 9.735268 1.947685 39 H 5.317697 3.599025 5.011926 11.585566 2.724557 40 H 7.604724 6.132478 5.880424 15.105300 4.740463 41 H 7.619025 5.367096 5.931104 14.054795 4.728656 42 H 6.418985 3.239036 2.154567 12.872198 4.037363 43 H 3.364248 7.402628 8.756323 7.762801 5.882146 44 H 7.112235 2.106055 2.154156 11.845691 5.001516 45 H 4.120754 8.301587 9.921006 5.643160 7.162988 46 H 2.462679 5.782275 7.942703 5.661710 4.860353 47 H 5.860903 9.682866 11.445840 3.501050 8.947073 48 H 4.858206 7.650104 9.798708 3.502963 7.255004 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694515 4.480234 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768889 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638763 6.242209 4.770083 2.452465 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591960 7.085294 5.364141 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196919 6.730870 8.383481 6.644464 4.749358 27 C 5.242612 5.839962 7.099690 5.413427 4.136186 28 C 7.390582 7.856046 9.488041 7.724263 5.998894 29 C 6.607684 7.104796 8.370356 6.689994 5.524623 30 C 7.574717 8.026856 9.489833 7.751244 6.330706 31 C 8.951730 9.348239 10.790281 9.061112 7.743966 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762534 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806113 3.775411 39 H 3.787132 3.891318 2.134659 3.677836 4.985587 40 H 5.163069 5.107561 3.433475 5.631377 6.486651 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968226 5.524532 7.246711 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384854 6.909184 8.651816 6.950467 4.881173 46 H 4.590376 5.244118 6.256773 4.654048 3.728597 47 H 8.329749 8.756553 10.470770 8.698819 6.895258 48 H 7.068124 7.532697 8.616765 7.017765 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855399 4.591491 5.043051 22 C 6.701230 7.351368 1.374866 8.053109 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850348 1.474339 9.307499 9.221419 25 C 4.972003 4.410595 7.279357 5.656805 5.155041 26 C 9.167897 9.211537 2.517488 10.536947 10.579186 27 C 8.153771 7.632901 2.490905 9.461262 9.008455 28 C 10.364846 10.207636 3.789930 11.727267 11.589188 29 C 9.476030 8.802700 3.773090 10.767125 10.168902 30 C 10.511087 10.032135 4.287209 11.839919 11.410732 31 C 11.858169 11.251389 5.718907 13.173075 12.621007 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650917 5.485966 5.770791 34 H 2.900062 4.132128 4.823937 4.176735 5.126413 35 H 4.571718 3.870864 4.128504 5.593718 5.021161 36 H 3.373488 3.036139 5.372132 4.159165 3.877712 37 H 4.551154 4.660703 4.313693 5.515867 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131285 4.441386 5.401918 43 H 7.622852 8.392991 2.219315 8.962917 9.643484 44 H 5.862602 4.970529 7.982504 6.447434 5.625539 45 H 9.291767 9.602756 2.749721 10.662289 10.943911 46 H 7.394405 6.676375 2.679860 8.657696 8.040713 47 H 11.294675 11.236339 4.664059 12.665501 12.616461 48 H 9.813409 8.882833 4.639856 11.050941 10.217105 21 22 23 24 25 21 C 0.000000 22 C 6.939882 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829233 2.544865 9.850676 0.000000 25 C 2.098493 7.726483 5.711972 7.948383 0.000000 26 C 8.877237 3.035534 11.155172 1.407115 9.067957 27 C 7.977287 3.786962 9.813482 1.406565 7.738724 28 C 9.904045 4.421827 12.262286 2.431996 9.878292 29 C 9.103157 4.971236 11.050356 2.432367 8.668791 30 C 10.013329 5.234325 12.222430 2.813037 9.702557 31 C 11.233125 6.642327 13.495419 4.244750 10.769621 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878621 6.150667 4.666765 3.883867 34 H 2.655749 4.670654 5.116852 6.078340 4.152483 35 H 6.452473 4.889325 5.753960 4.937974 6.579965 36 H 6.207439 5.794683 4.346024 6.429294 6.650976 37 H 7.053862 4.629768 5.959652 5.384821 7.646226 38 H 3.704292 5.724645 5.156101 5.649562 3.172738 39 H 4.723208 7.343028 3.376873 7.483335 4.339572 40 H 5.104226 8.546827 2.165152 10.016715 6.404863 41 H 5.822754 9.490292 2.146821 9.898795 5.619304 42 H 1.080736 7.009635 5.209698 8.222024 3.157344 43 H 7.687298 1.079842 9.870391 2.952233 8.541924 44 H 3.143247 8.543550 6.314246 8.509133 1.081153 45 H 9.040903 2.737801 11.398059 2.167582 9.459009 46 H 7.373240 4.053386 8.911911 2.150086 7.028955 47 H 10.757187 5.080141 13.251019 3.414197 10.791328 48 H 9.418554 5.912396 11.202683 3.414756 8.755640 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751475 4.969791 6.850372 6.206397 7.053695 34 H 7.111172 6.530272 8.327109 7.835481 8.654843 35 H 6.278459 4.732883 7.223811 5.923438 7.078359 36 H 7.726429 6.404391 8.791216 7.649943 8.764963 37 H 6.548035 5.585614 7.652537 6.843526 7.788482 38 H 6.978021 5.294848 7.828815 6.367276 7.569183 39 H 8.874047 7.086647 9.762548 8.163960 9.453055 40 H 11.187061 10.279557 12.426387 11.612937 12.629380 41 H 11.281852 9.556409 12.219914 10.639964 11.934470 42 H 9.202262 8.531705 10.309947 9.714277 10.550330 43 H 2.925392 4.330668 4.264608 5.333167 5.312873 44 H 9.625812 8.149170 10.322761 8.955413 10.020513 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370980 3.258470 0.000000 34 H 10.015302 2.626676 1.778357 0.000000 35 H 8.323598 3.063800 4.285344 4.772423 0.000000 36 H 10.048727 2.501088 4.735473 4.551942 1.775492 37 H 9.102892 2.479090 4.868257 4.902487 1.773788 38 H 8.734722 4.050846 2.617917 3.475169 3.509057 39 H 10.603440 4.332201 4.555524 4.593097 3.573695 40 H 13.989379 4.506358 6.160430 4.656749 6.460751 41 H 13.082467 5.818783 6.625670 6.125802 5.584099 42 H 11.816734 4.953046 3.588875 2.556544 6.884706 43 H 6.650393 5.160837 4.728051 5.461437 5.941631 44 H 10.988745 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864841 5.947564 7.128864 6.743528 46 H 4.604688 5.593555 4.493710 6.030688 3.873559 47 H 2.681454 8.978767 7.732705 9.162565 8.243642 48 H 2.681888 8.068782 6.699068 8.357937 6.136626 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958317 6.157151 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737901 43 H 6.825421 5.583463 6.725473 8.406027 9.388542 44 H 7.341775 8.396520 3.699605 4.735684 7.230593 45 H 8.036308 6.761470 7.502197 9.376753 11.223387 46 H 5.574443 4.970754 4.392833 6.073546 9.528881 47 H 9.776792 8.567531 8.855674 10.818042 13.326410 48 H 7.894986 7.254319 6.452341 8.137874 11.955047 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685643 0.000000 44 H 5.905001 4.173174 9.360460 0.000000 45 H 11.717501 9.243651 2.261385 10.099105 0.000000 46 H 8.541879 7.991198 4.803780 7.415816 4.302299 47 H 13.269030 11.115830 4.711872 11.241941 2.453860 48 H 10.584775 10.119016 6.354708 8.923300 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378536686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3395 2824. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000002689 -0.000001889 2 9 0.000000404 -0.000002377 -0.000000557 3 9 -0.000000010 0.000000577 -0.000000093 4 8 -0.000000192 0.000001207 0.000000497 5 7 -0.000000205 -0.000001184 0.000002810 6 7 0.000000115 -0.000000093 -0.000001178 7 7 -0.000000315 0.000000329 0.000003060 8 7 -0.000000229 -0.000001458 0.000004651 9 7 -0.000000317 0.000002933 -0.000000079 10 6 0.000000045 -0.000000078 0.000000056 11 6 0.000000249 -0.000000432 -0.000001462 12 6 0.000000088 -0.000001419 0.000001170 13 6 0.000000041 0.000000126 0.000000083 14 6 0.000000196 0.000000895 -0.000002521 15 6 0.000000370 -0.000000835 -0.000001554 16 6 0.000000087 -0.000001065 -0.000000276 17 6 -0.000000301 0.000001434 0.000000210 18 6 0.000000236 -0.000000810 -0.000001400 19 6 0.000000142 -0.000000920 -0.000000400 20 6 -0.000000267 0.000001596 0.000000306 21 6 -0.000000391 -0.000001596 0.000003436 22 6 0.000000519 -0.000002231 -0.000001718 23 6 -0.000000060 0.000000420 -0.000000052 24 6 0.000000154 -0.000000033 -0.000001074 25 6 -0.000000756 0.000000113 0.000004732 26 6 0.000000280 -0.000000689 -0.000001280 27 6 -0.000000096 0.000001439 -0.000000651 28 6 0.000000122 0.000000089 -0.000001140 29 6 -0.000000133 0.000002186 -0.000000277 30 6 -0.000000043 0.000001532 -0.000000585 31 6 -0.000000539 0.000002189 -0.000000151 32 1 0.000000388 -0.000001323 -0.000001846 33 1 0.000000048 -0.000001295 0.000001255 34 1 0.000000186 -0.000002341 0.000000845 35 1 0.000000029 0.000001807 -0.000002186 36 1 0.000000146 0.000001206 -0.000002572 37 1 0.000000365 0.000000588 -0.000003619 38 1 -0.000000393 0.000001329 0.000001589 39 1 -0.000000362 0.000002342 0.000000570 40 1 0.000000338 -0.000001843 -0.000000621 41 1 -0.000000405 0.000002641 0.000000512 42 1 0.000000043 -0.000002963 0.000003095 43 1 0.000000647 -0.000003037 -0.000001878 44 1 -0.000000751 0.000000791 0.000005410 45 1 0.000000437 -0.000001816 -0.000001634 46 1 -0.000000209 0.000001944 -0.000000457 47 1 0.000000184 -0.000000484 -0.000001166 48 1 -0.000000458 0.000003296 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005410 RMS 0.000001479 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 0.000000039 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 27 DE= -1.00D-11 DEPred=-1.10D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00241 0.00341 0.00429 0.00522 Eigenvalues --- 0.00732 0.00965 0.01333 0.01406 0.01477 Eigenvalues --- 0.01743 0.01784 0.01879 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02108 0.02118 0.02129 Eigenvalues --- 0.02131 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02261 0.02390 Eigenvalues --- 0.02446 0.02574 0.02938 0.03772 0.04593 Eigenvalues --- 0.04775 0.04902 0.05375 0.05512 0.05620 Eigenvalues --- 0.05674 0.05837 0.05892 0.06492 0.07209 Eigenvalues --- 0.07972 0.08274 0.08400 0.09426 0.12542 Eigenvalues --- 0.14393 0.15301 0.15525 0.15981 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16020 0.16081 0.16128 0.16200 0.17251 Eigenvalues --- 0.18050 0.19068 0.19653 0.20420 0.21965 Eigenvalues --- 0.22373 0.22721 0.23009 0.23908 0.23945 Eigenvalues --- 0.24124 0.24399 0.24831 0.24974 0.24993 Eigenvalues --- 0.25266 0.25443 0.25778 0.25993 0.26520 Eigenvalues --- 0.26752 0.28075 0.28517 0.29418 0.30288 Eigenvalues --- 0.31015 0.31731 0.32910 0.34412 0.34464 Eigenvalues --- 0.34546 0.34645 0.34693 0.34834 0.35083 Eigenvalues --- 0.35168 0.35435 0.35455 0.35510 0.35533 Eigenvalues --- 0.35625 0.35665 0.35687 0.35925 0.36108 Eigenvalues --- 0.36136 0.40601 0.41110 0.41245 0.41695 Eigenvalues --- 0.42021 0.42710 0.44133 0.44501 0.45023 Eigenvalues --- 0.45631 0.46148 0.46500 0.46815 0.47119 Eigenvalues --- 0.47279 0.47998 0.48719 0.49340 0.50634 Eigenvalues --- 0.51368 0.53153 0.53688 0.54936 0.59537 Eigenvalues --- 0.62887 0.63291 1.25541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.51826034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.49693 0.50307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 0.00000 -0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 -0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 -0.00000 0.00000 -0.00000 2.59812 R33 2.78610 0.00000 -0.00000 0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 -0.00000 -0.00000 0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 0.00000 2.62220 R44 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 -0.00000 0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 -0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 -0.00000 0.00000 -0.00000 1.87647 A3 2.10094 0.00000 -0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 -0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 -0.00000 0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 -0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 -0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 -0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 -0.00000 0.00000 -0.00000 1.90413 A11 1.93079 0.00000 -0.00000 0.00000 0.00000 1.93079 A12 1.91940 0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 -0.00000 -0.00000 0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 0.00000 -0.00000 1.94495 A16 1.97917 0.00000 -0.00000 0.00000 -0.00000 1.97917 A17 1.85195 0.00000 -0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 0.00000 -0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 0.00000 -0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 -0.00000 0.00000 0.00000 2.10954 A29 2.02759 -0.00000 -0.00000 0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 0.00000 -0.00000 0.00000 0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 -0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.928227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785101 2.573019 2 9 0 -3.575942 -1.125938 1.748589 3 9 0 -7.051388 -1.125033 -1.411075 4 8 0 -0.882149 0.266427 -1.285307 5 7 0 -2.115585 2.064147 0.705480 6 7 0 1.549894 -1.023392 0.242613 7 7 0 -1.794340 2.768362 -0.416022 8 7 0 -3.442145 3.817354 0.726028 9 7 0 8.661450 1.011329 -1.651975 10 6 0 -1.571928 -0.220250 -0.149370 11 6 0 -0.893979 -1.578999 0.258537 12 6 0 -1.436421 0.809752 1.008304 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817068 -2.549945 -0.934171 15 6 0 0.478252 -1.405637 0.870550 16 6 0 -3.986880 -0.904006 0.469169 17 6 0 -3.548266 -0.266499 -1.777161 18 6 0 2.663827 -0.995034 1.065039 19 6 0 -5.327198 -1.132316 0.191441 20 6 0 -4.886037 -0.481856 -2.108329 21 6 0 -3.098632 2.706291 1.366332 22 6 0 2.423531 -1.376952 2.363751 23 6 0 -5.753536 -0.911343 -1.112607 24 6 0 3.958283 -0.571921 0.500207 25 6 0 -2.620976 3.804826 -0.356671 26 6 0 5.141475 -0.594507 1.261468 27 6 0 4.024908 -0.131169 -0.833856 28 6 0 6.350360 -0.188822 0.714230 29 6 0 5.229233 0.276454 -1.392239 30 6 0 6.403530 0.251213 -0.620683 31 6 0 7.648657 0.670294 -1.189747 32 1 0 -1.535276 -2.019411 1.026519 33 1 0 -0.376968 1.023148 1.163567 34 1 0 -1.864322 0.423996 1.932561 35 1 0 -0.165980 -2.147823 -1.711256 36 1 0 -1.809390 -2.719944 -1.358761 37 1 0 -0.415366 -3.512151 -0.605480 38 1 0 -1.066907 1.224713 -1.353742 39 1 0 -2.850961 0.060729 -2.538582 40 1 0 -6.007418 -1.468671 0.964124 41 1 0 -5.253123 -0.322730 -3.115595 42 1 0 -3.519726 2.338889 2.291365 43 1 0 3.112715 -1.438318 3.192798 44 1 0 -2.623614 4.572565 -1.117894 45 1 0 5.124539 -0.935605 2.290735 46 1 0 3.116978 -0.112035 -1.424262 47 1 0 7.255050 -0.211899 1.311654 48 1 0 5.267151 0.615252 -2.421786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463825 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668654 4.289491 6.325464 0.000000 5 N 5.155657 3.660240 6.246024 2.952354 0.000000 6 N 2.575441 5.343471 8.759399 3.148493 4.814861 7 N 6.016612 4.798460 6.617039 2.801326 1.362676 8 N 7.243460 5.049719 6.482362 4.817481 2.198617 9 N 9.385264 12.879655 15.859235 9.579645 11.081990 10 C 3.912039 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395887 2.406074 3.868409 12 C 3.743195 2.978668 6.412849 2.421378 1.458244 13 C 5.064397 2.381493 4.152692 2.433210 2.950442 14 C 3.921297 4.103216 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267599 1.361998 3.602135 3.753326 3.516748 17 C 6.308919 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278463 10.026637 4.437269 5.686005 19 C 6.570212 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698410 21 C 6.043812 3.880711 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190746 5.932504 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998642 7.657019 11.188019 5.226917 6.624414 25 C 7.160312 5.445779 6.711470 4.050451 2.100844 26 C 4.724800 8.747175 12.493592 6.596311 7.748709 27 C 4.999351 8.088975 11.135766 4.943794 6.700345 28 C 6.102536 10.023949 13.601480 7.517618 8.760604 29 C 6.319480 9.453180 12.360347 6.112325 7.844911 30 C 6.795676 10.348906 13.548194 7.315946 8.810264 31 C 8.223335 11.741034 14.810925 8.540895 10.043662 32 H 2.778626 2.341794 6.096661 3.316048 4.137061 33 H 3.341922 3.897981 7.469360 2.612435 2.077573 34 H 3.490576 2.316416 6.362786 3.368110 2.063723 35 H 4.398455 4.964133 6.967427 2.554004 5.232807 36 H 4.789698 3.913717 5.479508 3.127872 5.219423 37 H 3.803954 4.607048 7.098176 3.867519 5.975321 38 H 5.274535 4.630904 6.429510 0.978330 2.458612 39 H 6.525633 4.507063 4.507869 2.342911 3.883092 40 H 6.964484 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950940 3.507533 6.178952 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238470 6.766766 44 H 8.093226 6.449542 7.221756 4.647962 3.142443 45 H 4.454132 8.719433 12.727626 7.093183 7.995682 46 H 4.932209 7.475972 10.218708 4.019397 6.054031 47 H 6.799630 10.878271 14.591821 8.554941 9.662124 48 H 7.142310 9.930965 12.481848 6.263158 8.147631 6 7 8 9 10 6 N 0.000000 7 N 5.098540 0.000000 8 N 6.970435 2.262725 0.000000 9 N 7.635691 10.674187 12.650126 0.000000 10 C 3.247224 3.008717 4.535006 10.416172 0.000000 11 C 2.506285 4.490571 5.986010 10.082959 1.572323 12 C 3.586750 2.448054 3.626056 10.444362 1.555467 13 C 4.697321 3.474569 4.468204 11.870328 1.542534 14 C 3.052490 5.432121 7.084475 10.150873 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542693 4.367732 4.759616 12.967189 2.584977 17 C 5.535667 3.760231 4.791144 12.277038 2.560811 18 C 1.384932 6.019298 7.781832 6.883250 4.474003 19 C 6.878145 5.297678 5.323386 14.271498 3.879441 20 C 6.873237 4.794414 5.348046 13.637164 3.858662 21 C 6.064823 2.209483 1.327574 12.258980 3.632192 22 C 2.321093 6.534616 8.004318 7.793688 4.859777 23 C 7.428948 5.449835 5.575274 14.552643 4.346410 24 C 2.463842 6.714882 8.607152 5.409098 5.579324 25 C 6.408353 1.327067 1.358938 11.695066 4.164698 26 C 3.757854 7.888498 9.665907 4.843251 6.870249 27 C 2.842630 6.515022 8.589584 4.844805 5.639241 28 C 4.895243 8.738338 10.580300 3.518583 7.969281 29 C 4.230825 7.516195 9.603011 3.519604 6.931611 30 C 5.091923 8.578053 10.557855 2.596063 8.003271 31 C 6.489617 9.704160 11.686748 1.164350 9.321729 32 H 3.335391 5.007077 6.147705 10.969637 2.149660 33 H 2.957919 2.747693 4.170652 9.466806 2.167434 34 H 4.075258 3.319155 3.931936 11.134888 2.198860 35 H 2.833050 5.338358 7.228896 9.375888 2.851616 36 H 4.089924 5.568706 7.053261 11.119661 2.787020 37 H 3.282594 6.432908 8.040891 10.195372 3.518846 38 H 3.801312 1.947134 4.085215 9.735265 1.947685 39 H 5.317696 3.599026 5.011926 11.585565 2.724557 40 H 7.604723 6.132477 5.880422 15.105299 4.740463 41 H 7.619024 5.367097 5.931104 14.054794 4.728656 42 H 6.418985 3.239036 2.154567 12.872194 4.037363 43 H 3.364248 7.402630 8.756325 7.762800 5.882147 44 H 7.112235 2.106055 2.154156 11.845687 5.001516 45 H 4.120752 8.301614 9.921038 5.643160 7.162996 46 H 2.462681 5.782238 7.942666 5.661710 4.860340 47 H 5.860903 9.682886 11.445865 3.501049 8.947078 48 H 4.858207 7.650074 9.798675 3.502963 7.254994 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657461 1.400548 3.658442 4.951854 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851422 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944836 2.547153 3.672467 6.174614 5.472462 22 C 3.934288 4.638765 6.242210 4.770083 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591960 7.085294 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185484 26 C 6.196918 6.730880 8.383484 6.644457 4.749358 27 C 5.242612 5.839949 7.099685 5.413435 4.136186 28 C 7.390581 7.856054 9.488043 7.724258 5.998894 29 C 6.607684 7.104784 8.370351 6.690002 5.524623 30 C 7.574717 8.026854 9.489832 7.751245 6.330706 31 C 8.951730 9.348236 10.790279 9.061113 7.743966 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784943 1.089108 2.836167 4.261364 3.156434 35 H 2.175690 4.213938 3.563855 1.090633 2.762534 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775411 39 H 3.787131 3.891319 2.134659 3.677836 4.985586 40 H 5.163069 5.107560 3.433475 5.631377 6.486651 41 H 5.653770 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885250 3.971676 6.450515 5.658977 43 H 4.968226 5.524533 7.246711 5.806099 3.512022 44 H 6.536661 4.482065 5.098839 7.350341 7.022420 45 H 6.384852 6.909203 8.651822 6.950454 4.881171 46 H 4.590378 5.244093 6.256763 4.654065 3.728598 47 H 8.329747 8.756567 10.470774 8.698810 6.895257 48 H 7.068125 7.532677 8.616757 7.017777 6.152806 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824673 4.349850 6.855400 4.591489 5.043051 22 C 6.701231 7.351368 1.374866 8.053109 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850348 1.474339 9.307498 9.221419 25 C 4.972001 4.410595 7.279358 5.656804 5.155041 26 C 9.167900 9.211539 2.517488 10.536949 10.579188 27 C 8.153766 7.632896 2.490905 9.461259 9.008452 28 C 10.364848 10.207638 3.789930 11.727269 11.589190 29 C 9.476026 8.802696 3.773090 10.767122 10.168899 30 C 10.511086 10.032134 4.287209 11.839918 11.410731 31 C 11.858167 11.251387 5.718907 13.173074 12.621006 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132129 4.823938 4.176735 5.126414 35 H 4.571718 3.870863 4.128504 5.593718 5.021160 36 H 3.373488 3.036139 5.372131 4.159165 3.877711 37 H 4.551154 4.660703 4.313692 5.515866 5.606080 38 H 4.047306 2.925772 4.969522 5.108155 4.250592 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.748999 4.831331 7.131287 4.441385 5.401917 43 H 7.622853 8.392992 2.219315 8.962918 9.643484 44 H 5.862601 4.970529 7.982505 6.447433 5.625539 45 H 9.291773 9.602761 2.749721 10.662294 10.943915 46 H 7.394396 6.676367 2.679860 8.657689 8.040706 47 H 11.294680 11.236343 4.664059 12.665505 12.616464 48 H 9.813402 8.882827 4.639856 11.050936 10.217100 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829233 2.544865 9.850676 0.000000 25 C 2.098493 7.726485 5.711972 7.948384 0.000000 26 C 8.877253 3.035534 11.155173 1.407115 9.067974 27 C 7.977269 3.786961 9.813478 1.406565 7.738704 28 C 9.904058 4.421827 12.262287 2.431996 9.878306 29 C 9.103140 4.971235 11.050352 2.432367 8.668771 30 C 10.013326 5.234325 12.222429 2.813036 9.702555 31 C 11.233122 6.642326 13.495418 4.244750 10.769618 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878623 6.150667 4.666765 3.883867 34 H 2.655749 4.670656 5.116852 6.078340 4.152483 35 H 6.452473 4.889324 5.753959 4.937973 6.579965 36 H 6.207438 5.794682 4.346023 6.429294 6.650975 37 H 7.053862 4.629767 5.959651 5.384821 7.646226 38 H 3.704292 5.724646 5.156101 5.649562 3.172738 39 H 4.723208 7.343029 3.376873 7.483334 4.339573 40 H 5.104225 8.546828 2.165152 10.016715 6.404862 41 H 5.822755 9.490292 2.146821 9.898794 5.619304 42 H 1.080736 7.009638 5.209697 8.222024 3.157343 43 H 7.687300 1.079842 9.870391 2.952232 8.541925 44 H 3.143247 8.543552 6.314245 8.509133 1.081153 45 H 9.040932 2.737802 11.398063 2.167582 9.459040 46 H 7.373207 4.053385 8.911905 2.150086 7.028916 47 H 10.757209 5.080141 13.251022 3.414197 10.791352 48 H 9.418525 5.912395 11.202678 3.414756 8.755606 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831146 6.159716 8.101348 7.541881 8.419836 33 H 5.751488 4.969775 6.850381 6.206383 7.053693 34 H 7.111182 6.530260 8.327117 7.835470 8.654841 35 H 6.278452 4.732892 7.223805 5.923446 7.078360 36 H 7.726423 6.404399 8.791211 7.649950 8.764964 37 H 6.548024 5.585627 7.652529 6.843538 7.788484 38 H 6.978029 5.294835 7.828821 6.367264 7.569181 39 H 8.874049 7.086642 9.762550 8.163956 9.453054 40 H 11.187064 10.279553 12.426389 11.612934 12.629380 41 H 11.281854 9.556406 12.219915 10.639961 11.934469 42 H 9.202277 8.531688 10.309960 9.714261 10.550328 43 H 2.925393 4.330667 4.264608 5.333166 5.312872 44 H 9.625830 8.149149 10.322776 8.955392 10.020510 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370977 3.258470 0.000000 34 H 10.015300 2.626676 1.778357 0.000000 35 H 8.323599 3.063800 4.285345 4.772423 0.000000 36 H 10.048728 2.501089 4.735473 4.551942 1.775492 37 H 9.102894 2.479090 4.868258 4.902487 1.773788 38 H 8.734720 4.050846 2.617916 3.475169 3.509057 39 H 10.603438 4.332200 4.555524 4.593097 3.573695 40 H 13.989378 4.506358 6.160430 4.656748 6.460751 41 H 13.082466 5.818782 6.625670 6.125803 5.584099 42 H 11.816731 4.953045 3.588876 2.556544 6.884705 43 H 6.650392 5.160838 4.728052 5.461438 5.941631 44 H 10.988741 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864838 5.947588 7.128883 6.743515 46 H 4.604688 5.593557 4.493680 6.030667 3.873579 47 H 2.681454 8.978766 7.732721 9.162578 8.243633 48 H 2.681887 8.068784 6.699046 8.357920 6.136640 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195151 4.736505 2.437530 0.000000 40 H 4.958317 6.157151 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798241 2.500074 4.304213 42 H 6.468420 7.229344 4.532606 5.381975 4.737899 43 H 6.825421 5.583462 6.725473 8.406027 9.388542 44 H 7.341775 8.396520 3.699605 4.735684 7.230592 45 H 8.036296 6.761449 7.502212 9.376758 11.223391 46 H 5.574458 4.970779 4.392808 6.073537 9.528874 47 H 9.776783 8.567517 8.855685 10.818046 13.326414 48 H 7.894998 7.254338 6.452321 8.137867 11.955042 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685645 0.000000 44 H 5.905002 4.173174 9.360461 0.000000 45 H 11.717504 9.243680 2.261387 10.099136 0.000000 46 H 8.541873 7.991167 4.803778 7.415776 4.302299 47 H 13.269033 11.115851 4.711873 11.241966 2.453860 48 H 10.584770 10.118989 6.354707 8.923264 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8379365424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2610. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2325 1864. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2610. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3137 1907. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000612 -0.000002679 -0.000001936 2 9 0.000000372 -0.000002371 -0.000000611 3 9 -0.000000098 0.000000566 -0.000000111 4 8 -0.000000242 0.000001251 0.000000531 5 7 -0.000000155 -0.000000957 0.000002540 6 7 0.000000136 -0.000000040 -0.000001234 7 7 -0.000000528 0.000000125 0.000003494 8 7 -0.000000520 -0.000001146 0.000004741 9 7 -0.000000399 0.000002905 -0.000000042 10 6 -0.000000051 -0.000000056 0.000000114 11 6 0.000000221 -0.000000404 -0.000001482 12 6 -0.000000005 -0.000001226 0.000001196 13 6 -0.000000035 0.000000084 0.000000001 14 6 0.000000192 0.000000878 -0.000002525 15 6 0.000000295 -0.000000906 -0.000001484 16 6 0.000000233 -0.000001034 -0.000000340 17 6 -0.000000188 0.000001421 0.000000390 18 6 0.000000304 -0.000000833 -0.000001327 19 6 0.000000170 -0.000000931 -0.000000333 20 6 -0.000000229 0.000001616 0.000000266 21 6 -0.000000055 -0.000002083 0.000003463 22 6 0.000000499 -0.000002229 -0.000001730 23 6 -0.000000040 0.000000422 -0.000000053 24 6 0.000000142 -0.000000034 -0.000001071 25 6 -0.000000440 -0.000000015 0.000004451 26 6 0.000000230 -0.000000690 -0.000001268 27 6 -0.000000117 0.000001413 -0.000000623 28 6 0.000000110 0.000000054 -0.000000986 29 6 -0.000000263 0.000002173 -0.000000372 30 6 -0.000000135 0.000001502 -0.000000544 31 6 -0.000000213 0.000002298 -0.000000300 32 1 0.000000412 -0.000001313 -0.000001863 33 1 0.000000002 -0.000001323 0.000001255 34 1 0.000000228 -0.000002335 0.000000806 35 1 0.000000032 0.000001806 -0.000002193 36 1 0.000000163 0.000001211 -0.000002565 37 1 0.000000369 0.000000583 -0.000003622 38 1 -0.000000365 0.000001285 0.000001563 39 1 -0.000000392 0.000002339 0.000000573 40 1 0.000000317 -0.000001849 -0.000000617 41 1 -0.000000420 0.000002644 0.000000498 42 1 -0.000000004 -0.000002933 0.000003131 43 1 0.000000633 -0.000003037 -0.000001895 44 1 -0.000000790 0.000000882 0.000005378 45 1 0.000000440 -0.000001783 -0.000001637 46 1 -0.000000200 0.000001920 -0.000000472 47 1 0.000000207 -0.000000450 -0.000001159 48 1 -0.000000436 0.000003278 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005378 RMS 0.000001477 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 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 DE= 1.82D-11 DEPred=-6.93D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00083 0.00240 0.00349 0.00390 0.00526 Eigenvalues --- 0.00732 0.00965 0.01333 0.01424 0.01479 Eigenvalues --- 0.01743 0.01783 0.01884 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02110 0.02118 0.02130 Eigenvalues --- 0.02132 0.02147 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02262 0.02390 Eigenvalues --- 0.02446 0.02562 0.02944 0.03773 0.04461 Eigenvalues --- 0.04772 0.04908 0.05377 0.05513 0.05620 Eigenvalues --- 0.05650 0.05833 0.05893 0.06512 0.07205 Eigenvalues --- 0.07962 0.08276 0.08374 0.09429 0.12541 Eigenvalues --- 0.14311 0.15257 0.15558 0.15982 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16006 Eigenvalues --- 0.16029 0.16078 0.16128 0.16197 0.17243 Eigenvalues --- 0.18050 0.19038 0.19539 0.20296 0.21961 Eigenvalues --- 0.22365 0.22715 0.23037 0.23899 0.23945 Eigenvalues --- 0.24108 0.24397 0.24842 0.24971 0.24994 Eigenvalues --- 0.25258 0.25444 0.25776 0.25994 0.26548 Eigenvalues --- 0.26749 0.28059 0.28516 0.29348 0.30275 Eigenvalues --- 0.31001 0.31672 0.32674 0.34334 0.34430 Eigenvalues --- 0.34546 0.34636 0.34691 0.34809 0.35075 Eigenvalues --- 0.35172 0.35434 0.35457 0.35510 0.35532 Eigenvalues --- 0.35626 0.35668 0.35690 0.35924 0.36101 Eigenvalues --- 0.36114 0.40730 0.41135 0.41216 0.41683 Eigenvalues --- 0.42015 0.42679 0.44084 0.44359 0.44988 Eigenvalues --- 0.45659 0.46137 0.46466 0.46820 0.47130 Eigenvalues --- 0.47261 0.48018 0.48664 0.49368 0.50310 Eigenvalues --- 0.51328 0.53139 0.53771 0.54942 0.59471 Eigenvalues --- 0.62751 0.63424 1.25630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.26247083D-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: 0.54281 0.45719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 -0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 -0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 -0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 -0.00000 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D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.872882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785101 2.573018 2 9 0 -3.575943 -1.125940 1.748588 3 9 0 -7.051388 -1.125032 -1.411077 4 8 0 -0.882149 0.266429 -1.285306 5 7 0 -2.115586 2.064147 0.705483 6 7 0 1.549894 -1.023392 0.242611 7 7 0 -1.794341 2.768363 -0.416019 8 7 0 -3.442146 3.817353 0.726033 9 7 0 8.661451 1.011326 -1.651976 10 6 0 -1.571928 -0.220250 -0.149370 11 6 0 -0.893979 -1.578998 0.258536 12 6 0 -1.436421 0.809751 1.008306 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817068 -2.549944 -0.934174 15 6 0 0.478252 -1.405637 0.870548 16 6 0 -3.986880 -0.904007 0.469168 17 6 0 -3.548266 -0.266497 -1.777161 18 6 0 2.663827 -0.995034 1.065038 19 6 0 -5.327198 -1.132317 0.191440 20 6 0 -4.886037 -0.481853 -2.108329 21 6 0 -3.098632 2.706289 1.366336 22 6 0 2.423531 -1.376952 2.363750 23 6 0 -5.753536 -0.911342 -1.112608 24 6 0 3.958283 -0.571921 0.500206 25 6 0 -2.620977 3.804827 -0.356665 26 6 0 5.141473 -0.594495 1.261471 27 6 0 4.024911 -0.131181 -0.833860 28 6 0 6.350358 -0.188811 0.714234 29 6 0 5.229236 0.276440 -1.392244 30 6 0 6.403530 0.251211 -0.620683 31 6 0 7.648658 0.670291 -1.189747 32 1 0 -1.535275 -2.019412 1.026517 33 1 0 -0.376969 1.023147 1.163569 34 1 0 -1.864322 0.423995 1.932562 35 1 0 -0.165980 -2.147820 -1.711258 36 1 0 -1.809390 -2.719942 -1.358764 37 1 0 -0.415366 -3.512149 -0.605484 38 1 0 -1.066908 1.224714 -1.353740 39 1 0 -2.850961 0.060732 -2.538582 40 1 0 -6.007418 -1.468673 0.964122 41 1 0 -5.253123 -0.322726 -3.115596 42 1 0 -3.519726 2.338886 2.291369 43 1 0 3.112714 -1.438319 3.192797 44 1 0 -2.623615 4.572567 -1.117888 45 1 0 5.124534 -0.935581 2.290742 46 1 0 3.116983 -0.112056 -1.424270 47 1 0 7.255046 -0.211878 1.311661 48 1 0 5.267156 0.615228 -2.421794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463825 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668653 4.289491 6.325463 0.000000 5 N 5.155656 3.660241 6.246025 2.952354 0.000000 6 N 2.575441 5.343471 8.759399 3.148493 4.814861 7 N 6.016611 4.798461 6.617039 2.801326 1.362676 8 N 7.243458 5.049719 6.482363 4.817482 2.198617 9 N 9.385264 12.879656 15.859235 9.579646 11.081993 10 C 3.912039 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743194 2.978669 6.412850 2.421378 1.458244 13 C 5.064397 2.381494 4.152692 2.433210 2.950442 14 C 3.921298 4.103216 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267599 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278464 10.026637 4.437269 5.686005 19 C 6.570212 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698410 21 C 6.043810 3.880712 6.165818 4.230475 1.347388 22 C 1.724365 6.036151 10.202297 5.190745 5.932503 23 C 7.535928 3.602001 1.348764 5.014717 5.039214 24 C 3.998642 7.657020 11.188020 5.226918 6.624415 25 C 7.160310 5.445779 6.711470 4.050451 2.100844 26 C 4.724800 8.747174 12.493592 6.596309 7.748703 27 C 4.999352 8.088978 11.135767 4.943798 6.700354 28 C 6.102536 10.023949 13.601480 7.517617 8.760599 29 C 6.319480 9.453183 12.360348 6.112329 7.844920 30 C 6.795676 10.348907 13.548195 7.315947 8.810266 31 C 8.223335 11.741036 14.810925 8.540896 10.043664 32 H 2.778626 2.341795 6.096661 3.316048 4.137061 33 H 3.341920 3.897981 7.469360 2.612435 2.077573 34 H 3.490574 2.316417 6.362787 3.368110 2.063723 35 H 4.398455 4.964133 6.967427 2.554003 5.232807 36 H 4.789698 3.913717 5.479508 3.127872 5.219423 37 H 3.803955 4.607048 7.098176 3.867519 5.975321 38 H 5.274534 4.630904 6.429510 0.978330 2.458612 39 H 6.525633 4.507063 4.507869 2.342911 3.883092 40 H 6.964484 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950938 3.507534 6.178954 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238470 6.766765 44 H 8.093225 6.449542 7.221756 4.647962 3.142443 45 H 4.454132 8.719430 12.727625 7.093180 7.995671 46 H 4.932210 7.475977 10.218711 4.019405 6.054047 47 H 6.799630 10.878269 14.591820 8.554938 9.662116 48 H 7.142310 9.930969 12.481850 6.263164 8.147644 6 7 8 9 10 6 N 0.000000 7 N 5.098540 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674191 12.650129 0.000000 10 C 3.247224 3.008717 4.535006 10.416173 0.000000 11 C 2.506285 4.490571 5.986010 10.082959 1.572323 12 C 3.586751 2.448054 3.626056 10.444365 1.555467 13 C 4.697321 3.474569 4.468205 11.870329 1.542534 14 C 3.052490 5.432120 7.084475 10.150872 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759617 12.967190 2.584977 17 C 5.535667 3.760231 4.791145 12.277039 2.560811 18 C 1.384932 6.019298 7.781831 6.883250 4.474003 19 C 6.878145 5.297678 5.323386 14.271499 3.879441 20 C 6.873237 4.794414 5.348047 13.637165 3.858662 21 C 6.064823 2.209483 1.327574 12.258983 3.632192 22 C 2.321093 6.534615 8.004317 7.793688 4.859777 23 C 7.428949 5.449835 5.575274 14.552643 4.346410 24 C 2.463842 6.714883 8.607152 5.409098 5.579325 25 C 6.408354 1.327067 1.358938 11.695069 4.164699 26 C 3.757854 7.888492 9.665899 4.843251 6.870247 27 C 2.842629 6.515032 8.589594 4.844805 5.639244 28 C 4.895243 8.738333 10.580294 3.518583 7.969280 29 C 4.230824 7.516205 9.603022 3.519604 6.931615 30 C 5.091923 8.578055 10.557857 2.596063 8.003272 31 C 6.489617 9.704163 11.686751 1.164350 9.321731 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957919 2.747693 4.170652 9.466808 2.167434 34 H 4.075259 3.319156 3.931936 11.134890 2.198860 35 H 2.833049 5.338358 7.228896 9.375887 2.851616 36 H 4.089923 5.568706 7.053261 11.119660 2.787020 37 H 3.282594 6.432908 8.040892 10.195370 3.518846 38 H 3.801312 1.947134 4.085216 9.735268 1.947684 39 H 5.317696 3.599026 5.011927 11.585565 2.724557 40 H 7.604724 6.132478 5.880423 15.105299 4.740463 41 H 7.619024 5.367096 5.931105 14.054794 4.728656 42 H 6.418985 3.239036 2.154567 12.872197 4.037363 43 H 3.364248 7.402629 8.756324 7.762800 5.882147 44 H 7.112236 2.106055 2.154156 11.845691 5.001516 45 H 4.120753 8.301602 9.921024 5.643160 7.162992 46 H 2.462680 5.782256 7.942684 5.661710 4.860346 47 H 5.860903 9.682878 11.445854 3.501049 8.947076 48 H 4.858206 7.650089 9.798692 3.502963 7.254999 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657461 1.400548 3.658442 4.951854 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859829 5.851422 20 C 4.768889 4.825091 2.447648 4.712976 6.205053 21 C 4.944836 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638764 6.242209 4.770083 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591960 7.085294 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196919 6.730876 8.383483 6.644460 4.749358 27 C 5.242612 5.839956 7.099688 5.413431 4.136186 28 C 7.390582 7.856051 9.488042 7.724260 5.998894 29 C 6.607684 7.104791 8.370354 6.689998 5.524623 30 C 7.574717 8.026856 9.489833 7.751244 6.330706 31 C 8.951730 9.348238 10.790280 9.061112 7.743966 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762534 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787131 3.891319 2.134659 3.677836 4.985586 40 H 5.163069 5.107561 3.433475 5.631377 6.486652 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968226 5.524532 7.246711 5.806099 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022420 45 H 6.384853 6.909194 8.651819 6.950460 4.881172 46 H 4.590377 5.244105 6.256768 4.654057 3.728598 47 H 8.329748 8.756561 10.470772 8.698814 6.895258 48 H 7.068124 7.532687 8.616761 7.017771 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824674 4.349850 6.855400 4.591490 5.043051 22 C 6.701230 7.351368 1.374866 8.053109 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850348 1.474339 9.307499 9.221419 25 C 4.972002 4.410595 7.279358 5.656805 5.155041 26 C 9.167899 9.211538 2.517488 10.536949 10.579187 27 C 8.153769 7.632898 2.490905 9.461261 9.008453 28 C 10.364847 10.207637 3.789930 11.727269 11.589189 29 C 9.476028 8.802698 3.773090 10.767124 10.168900 30 C 10.511086 10.032134 4.287209 11.839919 11.410732 31 C 11.858168 11.251388 5.718907 13.173075 12.621006 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900063 4.132129 4.823938 4.176735 5.126414 35 H 4.571718 3.870863 4.128504 5.593717 5.021160 36 H 3.373487 3.036139 5.372131 4.159165 3.877711 37 H 4.551154 4.660703 4.313692 5.515867 5.606080 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978184 3.405497 1.083817 42 H 3.749000 4.831332 7.131286 4.441386 5.401918 43 H 7.622853 8.392991 2.219315 8.962918 9.643484 44 H 5.862601 4.970529 7.982505 6.447433 5.625539 45 H 9.291771 9.602759 2.749721 10.662292 10.943913 46 H 7.394401 6.676371 2.679860 8.657692 8.040709 47 H 11.294678 11.236341 4.664059 12.665503 12.616462 48 H 9.813405 8.882830 4.639856 11.050939 10.217102 21 22 23 24 25 21 C 0.000000 22 C 6.939883 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829233 2.544865 9.850676 0.000000 25 C 2.098493 7.726484 5.711972 7.948384 0.000000 26 C 8.877246 3.035534 11.155173 1.407115 9.067967 27 C 7.977278 3.786961 9.813480 1.406565 7.738714 28 C 9.904053 4.421827 12.262286 2.431996 9.878300 29 C 9.103149 4.971236 11.050354 2.432367 8.668782 30 C 10.013328 5.234325 12.222430 2.813036 9.702557 31 C 11.233125 6.642326 13.495419 4.244750 10.769621 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878622 6.150667 4.666765 3.883867 34 H 2.655749 4.670655 5.116852 6.078340 4.152483 35 H 6.452473 4.889324 5.753959 4.937973 6.579965 36 H 6.207439 5.794683 4.346023 6.429294 6.650976 37 H 7.053862 4.629768 5.959651 5.384821 7.646226 38 H 3.704292 5.724645 5.156100 5.649563 3.172738 39 H 4.723208 7.343028 3.376873 7.483334 4.339573 40 H 5.104226 8.546828 2.165152 10.016715 6.404862 41 H 5.822755 9.490292 2.146821 9.898794 5.619304 42 H 1.080736 7.009636 5.209698 8.222024 3.157343 43 H 7.687299 1.079842 9.870391 2.952232 8.541924 44 H 3.143247 8.543551 6.314245 8.509134 1.081153 45 H 9.040919 2.737802 11.398062 2.167582 9.459026 46 H 7.373223 4.053385 8.911908 2.150086 7.028935 47 H 10.757200 5.080141 13.251021 3.414197 10.791342 48 H 9.418539 5.912395 11.202681 3.414756 8.755623 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831146 6.159716 8.101348 7.541881 8.419836 33 H 5.751482 4.969783 6.850377 6.206391 7.053695 34 H 7.111178 6.530267 8.327114 7.835476 8.654843 35 H 6.278455 4.732888 7.223807 5.923442 7.078359 36 H 7.726426 6.404395 8.791213 7.649947 8.764963 37 H 6.548029 5.585621 7.652532 6.843532 7.788482 38 H 6.978026 5.294841 7.828819 6.367271 7.569183 39 H 8.874048 7.086644 9.762549 8.163958 9.453054 40 H 11.187063 10.279555 12.426388 11.612936 12.629380 41 H 11.281853 9.556407 12.219914 10.639962 11.934469 42 H 9.202270 8.531696 10.309955 9.714269 10.550330 43 H 2.925392 4.330667 4.264608 5.333167 5.312873 44 H 9.625823 8.149160 10.322770 8.955403 10.020513 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370979 3.258470 0.000000 34 H 10.015302 2.626676 1.778357 0.000000 35 H 8.323598 3.063800 4.285344 4.772423 0.000000 36 H 10.048727 2.501089 4.735473 4.551942 1.775492 37 H 9.102892 2.479090 4.868258 4.902487 1.773788 38 H 8.734722 4.050846 2.617917 3.475169 3.509057 39 H 10.603439 4.332200 4.555524 4.593097 3.573694 40 H 13.989379 4.506358 6.160431 4.656749 6.460750 41 H 13.082466 5.818783 6.625670 6.125803 5.584098 42 H 11.816733 4.953046 3.588875 2.556544 6.884706 43 H 6.650392 5.160838 4.728051 5.461437 5.941631 44 H 10.988745 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864839 5.947577 7.128875 6.743521 46 H 4.604688 5.593556 4.493695 6.030677 3.873569 47 H 2.681454 8.978766 7.732714 9.162572 8.243637 48 H 2.681887 8.068783 6.699057 8.357929 6.136633 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195151 4.736505 2.437530 0.000000 40 H 4.958317 6.157151 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737901 43 H 6.825421 5.583462 6.725473 8.406026 9.388542 44 H 7.341775 8.396520 3.699605 4.735684 7.230592 45 H 8.036302 6.761458 7.502205 9.376755 11.223389 46 H 5.574451 4.970767 4.392820 6.073541 9.528878 47 H 9.776787 8.567523 8.855681 10.818044 13.326413 48 H 7.894992 7.254328 6.452331 8.137870 11.955045 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685643 0.000000 44 H 5.905001 4.173174 9.360461 0.000000 45 H 11.717502 9.243667 2.261386 10.099122 0.000000 46 H 8.541875 7.991182 4.803779 7.415796 4.302299 47 H 13.269031 11.115842 4.711873 11.241956 2.453860 48 H 10.584772 10.119002 6.354707 8.923282 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378780963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3434 3237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2870 1682. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000651 -0.000002656 -0.000001990 2 9 0.000000374 -0.000002358 -0.000000646 3 9 -0.000000180 0.000000552 -0.000000130 4 8 -0.000000277 0.000001355 0.000000552 5 7 -0.000000175 -0.000000690 0.000002257 6 7 0.000000093 -0.000000068 -0.000001308 7 7 -0.000000684 -0.000000073 0.000003873 8 7 -0.000000834 -0.000000865 0.000004883 9 7 -0.000000336 0.000002928 -0.000000070 10 6 -0.000000140 -0.000000041 0.000000158 11 6 0.000000207 -0.000000374 -0.000001482 12 6 -0.000000087 -0.000001072 0.000001193 13 6 -0.000000120 0.000000051 -0.000000049 14 6 0.000000185 0.000000872 -0.000002533 15 6 0.000000234 -0.000000934 -0.000001424 16 6 0.000000378 -0.000000981 -0.000000431 17 6 -0.000000088 0.000001409 0.000000553 18 6 0.000000343 -0.000000819 -0.000001220 19 6 0.000000178 -0.000000944 -0.000000272 20 6 -0.000000190 0.000001632 0.000000220 21 6 0.000000276 -0.000002552 0.000003508 22 6 0.000000464 -0.000002264 -0.000001690 23 6 -0.000000020 0.000000424 -0.000000045 24 6 0.000000139 -0.000000023 -0.000001088 25 6 -0.000000103 -0.000000188 0.000004166 26 6 0.000000339 -0.000000694 -0.000001249 27 6 -0.000000079 0.000001459 -0.000000702 28 6 0.000000130 0.000000102 -0.000001165 29 6 -0.000000095 0.000002192 -0.000000274 30 6 -0.000000060 0.000001530 -0.000000581 31 6 -0.000000531 0.000002190 -0.000000155 32 1 0.000000436 -0.000001320 -0.000001867 33 1 -0.000000042 -0.000001351 0.000001257 34 1 0.000000256 -0.000002334 0.000000776 35 1 0.000000026 0.000001798 -0.000002185 36 1 0.000000180 0.000001212 -0.000002559 37 1 0.000000372 0.000000575 -0.000003623 38 1 -0.000000316 0.000001240 0.000001529 39 1 -0.000000427 0.000002325 0.000000581 40 1 0.000000301 -0.000001853 -0.000000611 41 1 -0.000000435 0.000002641 0.000000486 42 1 -0.000000052 -0.000002888 0.000003145 43 1 0.000000633 -0.000003032 -0.000001913 44 1 -0.000000835 0.000000958 0.000005357 45 1 0.000000431 -0.000001814 -0.000001637 46 1 -0.000000226 0.000001937 -0.000000468 47 1 0.000000172 -0.000000480 -0.000001166 48 1 -0.000000465 0.000003286 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005357 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000072 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 29 DE= -4.55D-12 DEPred=-2.87D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00241 0.00342 0.00432 0.00523 Eigenvalues --- 0.00731 0.00964 0.01329 0.01404 0.01477 Eigenvalues --- 0.01743 0.01789 0.01882 0.02001 0.02017 Eigenvalues --- 0.02081 0.02088 0.02109 0.02119 0.02130 Eigenvalues --- 0.02131 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02263 0.02390 Eigenvalues --- 0.02446 0.02576 0.02941 0.03772 0.04591 Eigenvalues --- 0.04760 0.04906 0.05390 0.05512 0.05620 Eigenvalues --- 0.05676 0.05848 0.05871 0.06522 0.07216 Eigenvalues --- 0.07982 0.08274 0.08338 0.09429 0.12528 Eigenvalues --- 0.14247 0.15269 0.15578 0.15981 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16053 0.16078 0.16128 0.16191 0.17213 Eigenvalues --- 0.18071 0.19052 0.19710 0.20379 0.21958 Eigenvalues --- 0.22369 0.22714 0.23007 0.23868 0.23940 Eigenvalues --- 0.24105 0.24417 0.24837 0.24976 0.24996 Eigenvalues --- 0.25293 0.25458 0.25781 0.26003 0.26546 Eigenvalues --- 0.26752 0.28128 0.28543 0.29414 0.30264 Eigenvalues --- 0.31019 0.31679 0.32911 0.34296 0.34428 Eigenvalues --- 0.34546 0.34641 0.34687 0.34825 0.35080 Eigenvalues --- 0.35164 0.35435 0.35456 0.35492 0.35533 Eigenvalues --- 0.35623 0.35668 0.35697 0.35921 0.36097 Eigenvalues --- 0.36155 0.40510 0.41075 0.41307 0.41735 Eigenvalues --- 0.42016 0.42661 0.44038 0.44267 0.44975 Eigenvalues --- 0.45657 0.46138 0.46479 0.46811 0.47155 Eigenvalues --- 0.47252 0.48200 0.48593 0.49401 0.50142 Eigenvalues --- 0.51316 0.53133 0.53758 0.54986 0.59684 Eigenvalues --- 0.62778 0.63426 1.25530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.54408031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.51445 0.48555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 -0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 -0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63594 R31 2.04674 -0.00000 -0.00000 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1.97862 -0.00000 -0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 -0.00000 0.00000 -0.00000 2.19734 A39 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 0.00000 -0.00000 0.00000 0.00000 2.16151 A42 2.13331 0.00000 -0.00000 0.00000 0.00000 2.13331 A43 2.05869 0.00000 -0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 -0.00000 0.00000 0.00000 2.20814 A48 2.04650 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 -0.00000 0.00000 0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 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0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 0.00000 -0.00000 -0.00000 -0.00000 0.00186 D80 -3.13957 0.00000 -0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D86 -3.13864 -0.00000 0.00000 0.00000 0.00000 -3.13864 D87 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D89 -3.07694 0.00000 0.00001 -0.00000 0.00001 -3.07694 D90 0.06530 0.00000 0.00001 -0.00000 0.00001 0.06531 D91 0.06719 0.00000 0.00001 0.00000 0.00001 0.06720 D92 -3.07375 0.00000 0.00001 0.00000 0.00001 -3.07374 D93 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 -0.00000 0.00000 0.00000 0.00175 D95 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 -0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00816 0.00000 0.00000 -0.00000 0.00000 0.00816 D103 0.00268 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 -0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13531 0.00000 -0.00000 0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 -0.00000 0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.926815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785102 2.573018 2 9 0 -3.575942 -1.125939 1.748588 3 9 0 -7.051388 -1.125033 -1.411076 4 8 0 -0.882149 0.266428 -1.285306 5 7 0 -2.115585 2.064147 0.705481 6 7 0 1.549894 -1.023392 0.242612 7 7 0 -1.794340 2.768362 -0.416021 8 7 0 -3.442144 3.817354 0.726030 9 7 0 8.661449 1.011329 -1.651975 10 6 0 -1.571929 -0.220250 -0.149370 11 6 0 -0.893979 -1.578998 0.258537 12 6 0 -1.436421 0.809752 1.008305 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817069 -2.549944 -0.934172 15 6 0 0.478252 -1.405637 0.870549 16 6 0 -3.986880 -0.904006 0.469168 17 6 0 -3.548266 -0.266498 -1.777160 18 6 0 2.663827 -0.995034 1.065038 19 6 0 -5.327198 -1.132317 0.191441 20 6 0 -4.886037 -0.481855 -2.108328 21 6 0 -3.098630 2.706291 1.366334 22 6 0 2.423531 -1.376954 2.363750 23 6 0 -5.753537 -0.911343 -1.112607 24 6 0 3.958283 -0.571921 0.500207 25 6 0 -2.620975 3.804826 -0.356669 26 6 0 5.141474 -0.594501 1.261470 27 6 0 4.024909 -0.131174 -0.833858 28 6 0 6.350359 -0.188817 0.714232 29 6 0 5.229234 0.276448 -1.392241 30 6 0 6.403530 0.251213 -0.620683 31 6 0 7.648657 0.670293 -1.189746 32 1 0 -1.535276 -2.019412 1.026518 33 1 0 -0.376969 1.023147 1.163568 34 1 0 -1.864322 0.423996 1.932562 35 1 0 -0.165980 -2.147821 -1.711257 36 1 0 -1.809390 -2.719943 -1.358762 37 1 0 -0.415366 -3.512150 -0.605482 38 1 0 -1.066907 1.224713 -1.353741 39 1 0 -2.850961 0.060731 -2.538582 40 1 0 -6.007418 -1.468673 0.964123 41 1 0 -5.253123 -0.322728 -3.115595 42 1 0 -3.519724 2.338890 2.291368 43 1 0 3.112714 -1.438321 3.192797 44 1 0 -2.623613 4.572565 -1.117893 45 1 0 5.124537 -0.935594 2.290739 46 1 0 3.116980 -0.112045 -1.424266 47 1 0 7.255048 -0.211889 1.311658 48 1 0 5.267153 0.615242 -2.421789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463825 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668654 4.289490 6.325463 0.000000 5 N 5.155658 3.660241 6.246025 2.952354 0.000000 6 N 2.575441 5.343470 8.759398 3.148492 4.814861 7 N 6.016612 4.798460 6.617039 2.801325 1.362676 8 N 7.243460 5.049721 6.482365 4.817481 2.198617 9 N 9.385263 12.879655 15.859235 9.579645 11.081990 10 C 3.912040 2.904925 5.695174 1.415275 2.498960 11 C 2.852930 3.101362 6.395887 2.406074 3.868409 12 C 3.743196 2.978669 6.412850 2.421378 1.458243 13 C 5.064397 2.381493 4.152692 2.433210 2.950442 14 C 3.921297 4.103216 6.412842 2.838923 5.066009 15 C 1.767061 4.157604 7.872740 3.048640 4.335278 16 C 5.267599 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278463 10.026637 4.437269 5.686005 19 C 6.570211 2.343426 2.353921 4.888326 4.560272 20 C 7.450216 4.123954 2.364019 4.155528 4.698410 21 C 6.043812 3.880713 6.165820 4.230475 1.347387 22 C 1.724365 6.036150 10.202297 5.190746 5.932504 23 C 7.535928 3.602001 1.348764 5.014717 5.039214 24 C 3.998642 7.657019 11.188020 5.226918 6.624414 25 C 7.160312 5.445780 6.711471 4.050450 2.100844 26 C 4.724800 8.747174 12.493592 6.596310 7.748706 27 C 4.999352 8.088976 11.135767 4.943796 6.700349 28 C 6.102536 10.023949 13.601480 7.517618 8.760601 29 C 6.319480 9.453181 12.360347 6.112327 7.844914 30 C 6.795676 10.348906 13.548195 7.315946 8.810264 31 C 8.223335 11.741034 14.810925 8.540895 10.043661 32 H 2.778626 2.341794 6.096661 3.316048 4.137062 33 H 3.341922 3.897981 7.469360 2.612435 2.077573 34 H 3.490576 2.316417 6.362786 3.368110 2.063723 35 H 4.398455 4.964133 6.967427 2.554003 5.232806 36 H 4.789698 3.913717 5.479508 3.127872 5.219423 37 H 3.803954 4.607048 7.098176 3.867518 5.975321 38 H 5.274535 4.630904 6.429510 0.978330 2.458612 39 H 6.525633 4.507062 4.507869 2.342911 3.883092 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950940 3.507536 6.178956 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238470 6.766767 44 H 8.093226 6.449543 7.221757 4.647961 3.142443 45 H 4.454132 8.719432 12.727626 7.093182 7.995677 46 H 4.932210 7.475974 10.218710 4.019401 6.054037 47 H 6.799630 10.878270 14.591820 8.554939 9.662120 48 H 7.142310 9.930967 12.481849 6.263161 8.147636 6 7 8 9 10 6 N 0.000000 7 N 5.098539 0.000000 8 N 6.970435 2.262725 0.000000 9 N 7.635691 10.674188 12.650125 0.000000 10 C 3.247224 3.008716 4.535006 10.416172 0.000000 11 C 2.506285 4.490570 5.986010 10.082959 1.572323 12 C 3.586751 2.448053 3.626055 10.444363 1.555467 13 C 4.697321 3.474568 4.468206 11.870328 1.542534 14 C 3.052490 5.432119 7.084475 10.150873 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542693 4.367732 4.759618 12.967189 2.584976 17 C 5.535667 3.760230 4.791145 12.277038 2.560811 18 C 1.384932 6.019298 7.781831 6.883250 4.474003 19 C 6.878144 5.297678 5.323388 14.271498 3.879441 20 C 6.873237 4.794413 5.348048 13.637164 3.858662 21 C 6.064822 2.209483 1.327574 12.258979 3.632192 22 C 2.321093 6.534616 8.004318 7.793688 4.859777 23 C 7.428948 5.449834 5.575276 14.552643 4.346410 24 C 2.463842 6.714882 8.607151 5.409098 5.579325 25 C 6.408352 1.327067 1.358938 11.695065 4.164698 26 C 3.757854 7.888494 9.665902 4.843251 6.870248 27 C 2.842629 6.515026 8.589587 4.844805 5.639242 28 C 4.895243 8.738335 10.580296 3.518583 7.969281 29 C 4.230825 7.516198 9.603015 3.519604 6.931613 30 C 5.091923 8.578053 10.557854 2.596063 8.003271 31 C 6.489617 9.704161 11.686747 1.164350 9.321730 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957919 2.747693 4.170651 9.466806 2.167434 34 H 4.075259 3.319155 3.931936 11.134888 2.198860 35 H 2.833050 5.338356 7.228896 9.375887 2.851616 36 H 4.089924 5.568705 7.053261 11.119661 2.787020 37 H 3.282594 6.432907 8.040892 10.195371 3.518846 38 H 3.801312 1.947133 4.085216 9.735266 1.947685 39 H 5.317696 3.599025 5.011927 11.585565 2.724557 40 H 7.604723 6.132478 5.880425 15.105299 4.740463 41 H 7.619024 5.367096 5.931106 14.054794 4.728656 42 H 6.418985 3.239036 2.154567 12.872193 4.037363 43 H 3.364248 7.402630 8.756325 7.762800 5.882147 44 H 7.112234 2.106055 2.154156 11.845686 5.001515 45 H 4.120752 8.301608 9.921031 5.643160 7.162995 46 H 2.462680 5.782245 7.942673 5.661710 4.860343 47 H 5.860903 9.682882 11.445859 3.501049 8.947077 48 H 4.858207 7.650080 9.798681 3.502963 7.254997 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511113 17 C 3.593322 3.657461 1.400548 3.658442 4.951853 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859829 5.851422 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472462 22 C 3.934288 4.638765 6.242210 4.770082 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591960 7.085294 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631040 6.185483 26 C 6.196919 6.730879 8.383483 6.644459 4.749358 27 C 5.242612 5.839952 7.099687 5.413434 4.136186 28 C 7.390582 7.856053 9.488043 7.724259 5.998894 29 C 6.607684 7.104787 8.370352 6.690000 5.524624 30 C 7.574717 8.026855 9.489832 7.751245 6.330706 31 C 8.951730 9.348236 10.790279 9.061112 7.743966 32 H 1.093170 2.830949 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762534 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722979 38 H 3.238849 2.426519 2.755106 3.806113 3.775411 39 H 3.787131 3.891319 2.134659 3.677836 4.985586 40 H 5.163069 5.107561 3.433475 5.631376 6.486651 41 H 5.653770 5.732039 3.432499 5.421963 7.064751 42 H 5.135834 2.885249 3.971678 6.450516 5.658977 43 H 4.968226 5.524533 7.246711 5.806098 3.512022 44 H 6.536660 4.482065 5.098839 7.350340 7.022419 45 H 6.384853 6.909199 8.651821 6.950457 4.881172 46 H 4.590378 5.244099 6.256765 4.654061 3.728598 47 H 8.329748 8.756564 10.470773 8.698812 6.895258 48 H 7.068125 7.532682 8.616759 7.017775 6.152806 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349851 6.855400 4.591492 5.043052 22 C 6.701230 7.351368 1.374866 8.053109 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850348 1.474339 9.307498 9.221419 25 C 4.972002 4.410594 7.279358 5.656805 5.155041 26 C 9.167900 9.211539 2.517488 10.536949 10.579187 27 C 8.153767 7.632897 2.490905 9.461259 9.008453 28 C 10.364848 10.207637 3.789930 11.727269 11.589189 29 C 9.476027 8.802697 3.773090 10.767122 10.168900 30 C 10.511086 10.032134 4.287209 11.839918 11.410731 31 C 11.858167 11.251387 5.718907 13.173074 12.621006 32 H 2.750478 3.871105 4.322418 3.982833 4.839312 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823938 4.176735 5.126414 35 H 4.571718 3.870863 4.128504 5.593717 5.021159 36 H 3.373487 3.036138 5.372131 4.159165 3.877711 37 H 4.551153 4.660703 4.313692 5.515866 5.606080 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149662 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978184 3.405497 1.083817 42 H 3.749003 4.831333 7.131286 4.441388 5.401920 43 H 7.622853 8.392991 2.219315 8.962918 9.643484 44 H 5.862602 4.970528 7.982505 6.447434 5.625539 45 H 9.291772 9.602760 2.749721 10.662293 10.943914 46 H 7.394398 6.676369 2.679861 8.657690 8.040708 47 H 11.294679 11.236342 4.664059 12.665504 12.616463 48 H 9.813403 8.882828 4.639856 11.050937 10.217101 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126495 8.897544 0.000000 24 C 7.829232 2.544865 9.850676 0.000000 25 C 2.098493 7.726485 5.711973 7.948383 0.000000 26 C 8.877249 3.035534 11.155173 1.407115 9.067970 27 C 7.977272 3.786961 9.813479 1.406565 7.738707 28 C 9.904054 4.421828 12.262287 2.431996 9.878302 29 C 9.103143 4.971236 11.050353 2.432367 8.668774 30 C 10.013326 5.234325 12.222430 2.813036 9.702554 31 C 11.233121 6.642326 13.495418 4.244749 10.769617 32 H 4.989171 4.227658 4.857715 5.705385 6.083889 33 H 3.206482 3.878624 6.150667 4.666765 3.883867 34 H 2.655749 4.670656 5.116852 6.078341 4.152483 35 H 6.452473 4.889324 5.753959 4.937973 6.579963 36 H 6.207439 5.794682 4.346023 6.429294 6.650975 37 H 7.053862 4.629766 5.959651 5.384821 7.646225 38 H 3.704292 5.724646 5.156101 5.649562 3.172737 39 H 4.723208 7.343029 3.376873 7.483334 4.339572 40 H 5.104228 8.546828 2.165152 10.016715 6.404863 41 H 5.822756 9.490292 2.146821 9.898794 5.619304 42 H 1.080736 7.009637 5.209700 8.222023 3.157344 43 H 7.687300 1.079842 9.870391 2.952232 8.541926 44 H 3.143247 8.543552 6.314246 8.509133 1.081153 45 H 9.040925 2.737802 11.398062 2.167582 9.459033 46 H 7.373213 4.053385 8.911906 2.150086 7.028924 47 H 10.757203 5.080141 13.251022 3.414196 10.791346 48 H 9.418530 5.912395 11.202679 3.414756 8.755612 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728344 2.459427 2.459618 1.431713 32 H 6.831146 6.159716 8.101348 7.541881 8.419836 33 H 5.751485 4.969778 6.850379 6.206386 7.053693 34 H 7.111180 6.530263 8.327116 7.835473 8.654842 35 H 6.278454 4.732891 7.223806 5.923445 7.078360 36 H 7.726424 6.404397 8.791212 7.649949 8.764963 37 H 6.548026 5.585624 7.652530 6.843535 7.788483 38 H 6.978028 5.294838 7.828820 6.367267 7.569181 39 H 8.874049 7.086643 9.762549 8.163957 9.453054 40 H 11.187063 10.279554 12.426388 11.612935 12.629380 41 H 11.281853 9.556407 12.219915 10.639962 11.934469 42 H 9.202273 8.531691 10.309956 9.714263 10.550327 43 H 2.925392 4.330667 4.264609 5.333166 5.312872 44 H 9.625826 8.149153 10.322772 8.955395 10.020510 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370977 3.258470 0.000000 34 H 10.015300 2.626677 1.778357 0.000000 35 H 8.323599 3.063800 4.285344 4.772423 0.000000 36 H 10.048727 2.501088 4.735473 4.551943 1.775492 37 H 9.102893 2.479090 4.868257 4.902488 1.773788 38 H 8.734720 4.050846 2.617917 3.475170 3.509056 39 H 10.603439 4.332200 4.555524 4.593097 3.573694 40 H 13.989378 4.506358 6.160430 4.656749 6.460750 41 H 13.082466 5.818782 6.625670 6.125802 5.584098 42 H 11.816730 4.953047 3.588875 2.556543 6.884706 43 H 6.650392 5.160838 4.728053 5.461439 5.941631 44 H 10.988741 7.016918 4.780256 5.205038 7.180225 45 H 4.589535 6.864839 5.947583 7.128880 6.743518 46 H 4.604687 5.593557 4.493687 6.030672 3.873575 47 H 2.681454 8.978766 7.732718 9.162575 8.243635 48 H 2.681887 8.068783 6.699051 8.357924 6.136637 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195151 4.736504 2.437530 0.000000 40 H 4.958317 6.157151 6.085677 4.956938 0.000000 41 H 4.548889 6.314822 4.798240 2.500073 4.304213 42 H 6.468421 7.229346 4.532606 5.381976 4.737903 43 H 6.825420 5.583461 6.725474 8.406027 9.388542 44 H 7.341774 8.396519 3.699604 4.735683 7.230593 45 H 8.036299 6.761453 7.502209 9.376757 11.223390 46 H 5.574455 4.970773 4.392813 6.073539 9.528876 47 H 9.776785 8.567520 8.855683 10.818045 13.326413 48 H 7.894995 7.254333 6.452325 8.137869 11.955043 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685645 0.000000 44 H 5.905001 4.173174 9.360462 0.000000 45 H 11.717503 9.243673 2.261387 10.099129 0.000000 46 H 8.541874 7.991173 4.803779 7.415783 4.302299 47 H 13.269032 11.115845 4.711873 11.241960 2.453860 48 H 10.584771 10.118993 6.354707 8.923270 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8379338656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2806 2621. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000575 -0.000002690 -0.000001908 2 9 0.000000393 -0.000002377 -0.000000570 3 9 -0.000000027 0.000000577 -0.000000092 4 8 -0.000000207 0.000001238 0.000000488 5 7 -0.000000180 -0.000001087 0.000002640 6 7 0.000000217 -0.000000061 -0.000001197 7 7 -0.000000394 0.000000250 0.000003250 8 7 -0.000000330 -0.000001330 0.000004666 9 7 -0.000000485 0.000002874 -0.000000003 10 6 0.000000031 -0.000000072 0.000000070 11 6 0.000000232 -0.000000404 -0.000001474 12 6 0.000000044 -0.000001322 0.000001161 13 6 0.000000010 0.000000121 0.000000020 14 6 0.000000201 0.000000862 -0.000002545 15 6 0.000000341 -0.000000890 -0.000001474 16 6 0.000000113 -0.000001060 -0.000000257 17 6 -0.000000270 0.000001437 0.000000265 18 6 0.000000262 -0.000000801 -0.000001370 19 6 0.000000154 -0.000000924 -0.000000373 20 6 -0.000000274 0.000001595 0.000000301 21 6 -0.000000262 -0.000001797 0.000003464 22 6 0.000000518 -0.000002222 -0.000001764 23 6 -0.000000043 0.000000424 -0.000000077 24 6 0.000000141 -0.000000030 -0.000001074 25 6 -0.000000649 0.000000079 0.000004629 26 6 0.000000158 -0.000000692 -0.000001288 27 6 -0.000000168 0.000001382 -0.000000565 28 6 0.000000068 -0.000000009 -0.000000801 29 6 -0.000000437 0.000002157 -0.000000432 30 6 -0.000000227 0.000001470 -0.000000508 31 6 0.000000158 0.000002424 -0.000000469 32 1 0.000000398 -0.000001327 -0.000001837 33 1 0.000000053 -0.000001316 0.000001256 34 1 0.000000193 -0.000002356 0.000000837 35 1 0.000000028 0.000001814 -0.000002176 36 1 0.000000146 0.000001206 -0.000002570 37 1 0.000000364 0.000000585 -0.000003613 38 1 -0.000000389 0.000001311 0.000001603 39 1 -0.000000366 0.000002346 0.000000570 40 1 0.000000329 -0.000001846 -0.000000625 41 1 -0.000000411 0.000002642 0.000000513 42 1 0.000000011 -0.000002942 0.000003112 43 1 0.000000636 -0.000003035 -0.000001899 44 1 -0.000000770 0.000000806 0.000005421 45 1 0.000000448 -0.000001785 -0.000001647 46 1 -0.000000179 0.000001924 -0.000000462 47 1 0.000000256 -0.000000446 -0.000001159 48 1 -0.000000411 0.000003297 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005421 RMS 0.000001477 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 0.000000039 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 DE= 1.36D-12 DEPred=-2.93D-12 R=-4.66D-01 Trust test=-4.66D-01 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00240 0.00348 0.00386 0.00527 Eigenvalues --- 0.00733 0.00964 0.01329 0.01424 0.01479 Eigenvalues --- 0.01743 0.01785 0.01882 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02110 0.02118 0.02130 Eigenvalues --- 0.02132 0.02148 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02264 0.02391 Eigenvalues --- 0.02446 0.02558 0.02946 0.03772 0.04471 Eigenvalues --- 0.04774 0.04911 0.05378 0.05513 0.05620 Eigenvalues --- 0.05635 0.05836 0.05904 0.06532 0.07219 Eigenvalues --- 0.07972 0.08280 0.08339 0.09432 0.12538 Eigenvalues --- 0.14255 0.15254 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16039 0.16078 0.16126 0.16202 0.17210 Eigenvalues --- 0.18058 0.18995 0.19516 0.20250 0.21963 Eigenvalues --- 0.22356 0.22707 0.23043 0.23879 0.23940 Eigenvalues --- 0.24095 0.24408 0.24839 0.24965 0.24996 Eigenvalues --- 0.25256 0.25443 0.25775 0.26005 0.26548 Eigenvalues --- 0.26775 0.28119 0.28534 0.29349 0.30322 Eigenvalues --- 0.31007 0.31658 0.32663 0.34321 0.34429 Eigenvalues --- 0.34547 0.34633 0.34696 0.34807 0.35070 Eigenvalues --- 0.35175 0.35434 0.35460 0.35508 0.35533 Eigenvalues --- 0.35628 0.35672 0.35696 0.35928 0.36082 Eigenvalues --- 0.36108 0.40865 0.41144 0.41273 0.41696 Eigenvalues --- 0.42010 0.42671 0.44043 0.44372 0.44977 Eigenvalues --- 0.45694 0.46130 0.46438 0.46804 0.47147 Eigenvalues --- 0.47233 0.48107 0.48653 0.49426 0.50366 Eigenvalues --- 0.51334 0.53148 0.53793 0.54965 0.59434 Eigenvalues --- 0.62725 0.63488 1.25678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.39588190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.23198543D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 -0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 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2.10436 A59 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 -0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.899099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785107 2.573007 2 9 0 -3.575938 -1.125953 1.748582 3 9 0 -7.051390 -1.125025 -1.411076 4 8 0 -0.882152 0.266441 -1.285306 5 7 0 -2.115587 2.064144 0.705498 6 7 0 1.549896 -1.023393 0.242604 7 7 0 -1.794344 2.768369 -0.415999 8 7 0 -3.442153 3.817346 0.726059 9 7 0 8.661460 1.011306 -1.651977 10 6 0 -1.571929 -0.220246 -0.149372 11 6 0 -0.893978 -1.578997 0.258524 12 6 0 -1.436421 0.809747 1.008310 13 6 0 -3.058004 -0.467617 -0.480733 14 6 0 -0.817065 -2.549934 -0.934193 15 6 0 0.478253 -1.405638 0.870539 16 6 0 -3.986879 -0.904011 0.469165 17 6 0 -3.548270 -0.266483 -1.777159 18 6 0 2.663827 -0.995034 1.065033 19 6 0 -5.327197 -1.132321 0.191438 20 6 0 -4.886041 -0.481839 -2.108327 21 6 0 -3.098635 2.706279 1.366355 22 6 0 2.423528 -1.376955 2.363744 23 6 0 -5.753538 -0.911336 -1.112608 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620984 3.804829 -0.356640 26 6 0 5.141460 -0.594428 1.261493 27 6 0 4.024928 -0.131251 -0.833884 28 6 0 6.350348 -0.188749 0.714255 29 6 0 5.229255 0.276366 -1.392268 30 6 0 6.403536 0.251201 -0.620685 31 6 0 7.648665 0.670276 -1.189748 32 1 0 -1.535274 -2.019418 1.026501 33 1 0 -0.376969 1.023143 1.163572 34 1 0 -1.864320 0.423984 1.932565 35 1 0 -0.165978 -2.147804 -1.711274 36 1 0 -1.809387 -2.719931 -1.358784 37 1 0 -0.415361 -3.512141 -0.605510 38 1 0 -1.066913 1.224726 -1.353734 39 1 0 -2.850967 0.060753 -2.538580 40 1 0 -6.007415 -1.468683 0.964118 41 1 0 -5.253129 -0.322704 -3.115592 42 1 0 -3.519727 2.338869 2.291386 43 1 0 3.112710 -1.438328 3.192792 44 1 0 -2.623624 4.572574 -1.117857 45 1 0 5.124510 -0.935453 2.290784 46 1 0 3.117010 -0.112176 -1.424311 47 1 0 7.255025 -0.211763 1.311701 48 1 0 5.267187 0.615098 -2.421836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463817 0.000000 3 F 8.794686 4.697042 0.000000 4 O 4.668652 4.289490 6.325463 0.000000 5 N 5.155649 3.660242 6.246025 2.952354 0.000000 6 N 2.575441 5.343470 8.759401 3.148498 4.814865 7 N 6.016605 4.798462 6.617040 2.801327 1.362676 8 N 7.243451 5.049719 6.482359 4.817481 2.198617 9 N 9.385265 12.879658 15.859243 9.579656 11.082008 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395887 2.406074 3.868410 12 C 3.743188 2.978669 6.412849 2.421378 1.458243 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103216 6.412845 2.838923 5.066010 15 C 1.767060 4.157601 7.872739 3.048642 4.335278 16 C 5.267593 1.361999 3.602135 3.753325 3.516749 17 C 6.308916 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278459 10.026637 4.437272 5.686004 19 C 6.570205 2.343426 2.353921 4.888325 4.560271 20 C 7.450213 4.123955 2.364019 4.155527 4.698409 21 C 6.043802 3.880712 6.165816 4.230474 1.347388 22 C 1.724365 6.036143 10.202294 5.190745 5.932496 23 C 7.535924 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657017 11.188022 5.226923 6.624417 25 C 7.160304 5.445779 6.711467 4.050450 2.100844 26 C 4.724800 8.747160 12.493588 6.596301 7.748669 27 C 4.999352 8.088988 11.135778 4.943822 6.700402 28 C 6.102536 10.023938 13.601478 7.517612 8.760574 29 C 6.319481 9.453194 12.360359 6.112351 7.844965 30 C 6.795677 10.348907 13.548200 7.315955 8.810277 31 C 8.223336 11.741037 14.810932 8.540905 10.043678 32 H 2.778626 2.341792 6.096659 3.316048 4.137062 33 H 3.341915 3.897981 7.469359 2.612434 2.077573 34 H 3.490565 2.316418 6.362787 3.368110 2.063723 35 H 4.398458 4.964133 6.967431 2.554003 5.232807 36 H 4.789700 3.913719 5.479512 3.127871 5.219424 37 H 3.803959 4.607048 7.098179 3.867518 5.975321 38 H 5.274533 4.630904 6.429509 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964477 2.577776 2.617161 5.859939 5.262516 41 H 8.406661 5.207530 2.604387 4.775194 5.490167 42 H 5.950929 3.507533 6.178950 4.903518 2.135913 43 H 2.456337 6.849915 11.162557 6.238471 6.766759 44 H 8.093220 6.449542 7.221753 4.647962 3.142443 45 H 4.454133 8.719408 12.727617 7.093163 7.995606 46 H 4.932210 7.475999 10.218727 4.019449 6.054133 47 H 6.799630 10.878252 14.591815 8.554927 9.662071 48 H 7.142311 9.930987 12.481866 6.263197 8.147718 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674210 12.650152 0.000000 10 C 3.247227 3.008717 4.535005 10.416180 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586753 2.448054 3.626055 10.444375 1.555467 13 C 4.697324 3.474570 4.468202 11.870335 1.542534 14 C 3.052488 5.432121 7.084474 10.150866 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578492 16 C 5.542694 4.367733 4.759615 12.967195 2.584976 17 C 5.535671 3.760231 4.791141 12.277048 2.560810 18 C 1.384932 6.019298 7.781831 6.883251 4.474004 19 C 6.878145 5.297679 5.323384 14.271504 3.879441 20 C 6.873241 4.794414 5.348042 13.637174 3.858661 21 C 6.064826 2.209483 1.327574 12.259000 3.632191 22 C 2.321093 6.534610 8.004310 7.793690 4.859774 23 C 7.428951 5.449836 5.575270 14.552650 4.346410 24 C 2.463842 6.714887 8.607157 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695093 4.164698 26 C 3.757856 7.888458 9.665860 4.843252 6.870237 27 C 2.842627 6.515086 8.589653 4.844805 5.639263 28 C 4.895245 8.738308 10.580265 3.518583 7.969273 29 C 4.230823 7.516258 9.603081 3.519605 6.931632 30 C 5.091923 8.578069 10.557873 2.596063 8.003277 31 C 6.489617 9.704180 11.686771 1.164350 9.321737 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957921 2.747693 4.170653 9.466818 2.167434 34 H 4.075259 3.319155 3.931936 11.134897 2.198860 35 H 2.833049 5.338358 7.228896 9.375881 2.851616 36 H 4.089922 5.568707 7.053261 11.119654 2.787021 37 H 3.282590 6.432909 8.040891 10.195358 3.518847 38 H 3.801319 1.947135 4.085215 9.735283 1.947685 39 H 5.317702 3.599026 5.011922 11.585576 2.724557 40 H 7.604723 6.132479 5.880421 15.105303 4.740463 41 H 7.619028 5.367096 5.931099 14.054804 4.728656 42 H 6.418987 3.239035 2.154567 12.872213 4.037362 43 H 3.364248 7.402625 8.756318 7.762804 5.882145 44 H 7.112241 2.106055 2.154156 11.845718 5.001516 45 H 4.120757 8.301537 9.920946 5.643160 7.162973 46 H 2.462675 5.782355 7.942786 5.661711 4.860381 47 H 5.860905 9.682831 11.445799 3.501050 8.947063 48 H 4.858204 7.650175 9.798787 3.502963 7.255026 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837472 4.511112 17 C 3.593322 3.657460 1.400548 3.658445 4.951854 18 C 3.694516 4.480233 5.950371 4.304792 2.232299 19 C 4.456170 4.424594 2.458227 4.859831 5.851420 20 C 4.768889 4.825090 2.447648 4.712979 6.205053 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638758 6.242207 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204383 6.558386 24 C 4.961558 5.591961 7.085296 5.364139 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185483 26 C 6.196921 6.730850 8.383475 6.644476 4.749359 27 C 5.242610 5.839991 7.099703 5.413408 4.136185 28 C 7.390584 7.856032 9.488037 7.724272 5.998895 29 C 6.607682 7.104823 8.370369 6.689977 5.524622 30 C 7.574717 8.026863 9.489838 7.751240 6.330706 31 C 8.951730 9.348247 10.790286 9.061106 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110767 33 H 2.803131 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261365 3.156432 35 H 2.175691 4.213938 3.563857 1.090633 2.762535 36 H 2.180685 4.266247 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722979 38 H 3.238849 2.426519 2.755105 3.806113 3.775413 39 H 3.787133 3.891318 2.134660 3.677839 4.985589 40 H 5.163068 5.107561 3.433475 5.631378 6.486649 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658974 43 H 4.968225 5.524527 7.246708 5.806100 3.512021 44 H 6.536661 4.482066 5.098838 7.350341 7.022420 45 H 6.384859 6.909145 8.651804 6.950492 4.881176 46 H 4.590372 5.244171 6.256794 4.654012 3.728595 47 H 8.329751 8.756527 10.470762 8.698834 6.895259 48 H 7.068120 7.532739 8.616783 7.017737 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870152 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824673 4.349847 6.855398 4.591488 5.043048 22 C 6.701225 7.351367 1.374866 8.053104 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850352 1.474339 9.307499 9.221423 25 C 4.972001 4.410592 7.279359 5.656803 5.155037 26 C 9.167890 9.211534 2.517488 10.536941 10.579184 27 C 8.153781 7.632914 2.490904 9.461271 9.008467 28 C 10.364840 10.207635 3.789930 11.727263 11.589189 29 C 9.476040 8.802713 3.773090 10.767135 10.168914 30 C 10.511089 10.032141 4.287210 11.839922 11.410739 31 C 11.858173 11.251396 5.718908 13.173079 12.621015 32 H 2.750477 3.871104 4.322418 3.982832 4.839311 33 H 4.150611 4.513113 3.650916 5.485966 5.770791 34 H 2.900063 4.132129 4.823934 4.176736 5.126414 35 H 4.571720 3.870866 4.128506 5.593720 5.021164 36 H 3.373490 3.036142 5.372132 4.159168 3.877715 37 H 4.551155 4.660705 4.313692 5.515868 5.606083 38 H 4.047305 2.925769 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748999 4.831329 7.131283 4.441383 5.401915 43 H 7.622847 8.392990 2.219315 8.962912 9.643482 44 H 5.862600 4.970526 7.982507 6.447432 5.625535 45 H 9.291754 9.602749 2.749722 10.662278 10.943905 46 H 7.394423 6.676396 2.679860 8.657711 8.040730 47 H 11.294666 11.236335 4.664060 12.665493 12.616458 48 H 9.813425 8.882852 4.639856 11.050956 10.217122 21 22 23 24 25 21 C 0.000000 22 C 6.939875 0.000000 23 C 5.126491 8.897541 0.000000 24 C 7.829235 2.544865 9.850678 0.000000 25 C 2.098493 7.726479 5.711970 7.948390 0.000000 26 C 8.877209 3.035533 11.155168 1.407115 9.067930 27 C 7.977329 3.786963 9.813492 1.406565 7.738774 28 C 9.904024 4.421828 12.262284 2.431996 9.878273 29 C 9.103199 4.971237 11.050366 2.432367 8.668843 30 C 10.013340 5.234326 12.222435 2.813037 9.702574 31 C 11.233140 6.642328 13.495425 4.244750 10.769642 32 H 4.989169 4.227658 4.857714 5.705385 6.083888 33 H 3.206484 3.878616 6.150667 4.666766 3.883868 34 H 2.655749 4.670646 5.116852 6.078339 4.152483 35 H 6.452473 4.889328 5.753963 4.937973 6.579964 36 H 6.207439 5.794684 4.346027 6.429293 6.650975 37 H 7.053862 4.629771 5.959654 5.384818 7.646225 38 H 3.704292 5.724645 5.156099 5.649569 3.172738 39 H 4.723205 7.343029 3.376873 7.483341 4.339569 40 H 5.104224 8.546822 2.165152 10.016714 6.404861 41 H 5.822751 9.490291 2.146821 9.898799 5.619300 42 H 1.080736 7.009627 5.209695 8.222025 3.157344 43 H 7.687291 1.079842 9.870387 2.952234 8.541921 44 H 3.143247 8.543547 6.314243 8.509141 1.081153 45 H 9.040846 2.737800 11.398052 2.167582 9.458954 46 H 7.373313 4.053387 8.911927 2.150086 7.029041 47 H 10.757148 5.080140 13.251015 3.414197 10.791289 48 H 9.418620 5.912398 11.202699 3.414756 8.755721 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751450 4.969824 6.850354 6.206427 7.053702 34 H 7.111150 6.530296 8.327093 7.835503 8.654847 35 H 6.278473 4.732863 7.223821 5.923419 7.078355 36 H 7.726441 6.404374 8.791225 7.649927 8.764959 37 H 6.548054 5.585583 7.652550 6.843497 7.788474 38 H 6.978011 5.294880 7.828809 6.367307 7.569195 39 H 8.874047 7.086662 9.762550 8.163976 9.453063 40 H 11.187054 10.279564 12.426382 11.612945 12.629382 41 H 11.281852 9.556421 12.219916 10.639976 11.934478 42 H 9.202233 8.531742 10.309926 9.714315 10.550339 43 H 2.925391 4.330671 4.264609 5.333171 5.312876 44 H 9.625786 8.149224 10.322742 8.955469 10.020532 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370988 3.258471 0.000000 34 H 10.015308 2.626677 1.778357 0.000000 35 H 8.323593 3.063800 4.285343 4.772423 0.000000 36 H 10.048722 2.501088 4.735473 4.551944 1.775492 37 H 9.102882 2.479090 4.868256 4.902488 1.773788 38 H 8.734736 4.050846 2.617917 3.475170 3.509056 39 H 10.603449 4.332200 4.555523 4.593098 3.573699 40 H 13.989382 4.506356 6.160430 4.656749 6.460752 41 H 13.082476 5.818781 6.625669 6.125803 5.584103 42 H 11.816746 4.953045 3.588876 2.556543 6.884705 43 H 6.650396 5.160836 4.728047 5.461428 5.941634 44 H 10.988769 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864846 5.947518 7.128824 6.743554 46 H 4.604688 5.593550 4.493771 6.030732 3.873517 47 H 2.681454 8.978770 7.732675 9.162537 8.243659 48 H 2.681888 8.068778 6.699115 8.357973 6.136595 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195154 4.736508 2.437528 0.000000 40 H 4.958320 6.157152 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798238 2.500073 4.304213 42 H 6.468421 7.229344 4.532606 5.381972 4.737899 43 H 6.825421 5.583464 6.725474 8.406028 9.388535 44 H 7.341775 8.396520 3.699605 4.735681 7.230592 45 H 8.036332 6.761509 7.502173 9.376748 11.223374 46 H 5.574411 4.970698 4.392892 6.073569 9.528895 47 H 9.776807 8.567555 8.855659 10.818040 13.326401 48 H 7.894960 7.254274 6.452387 8.137896 11.955061 41 42 43 44 45 41 H 0.000000 42 H 6.270890 0.000000 43 H 10.536962 7.685634 0.000000 44 H 5.904997 4.173174 9.360458 0.000000 45 H 11.717497 9.243594 2.261380 10.099049 0.000000 46 H 8.541895 7.991265 4.803784 7.415907 4.302299 47 H 13.269029 11.115790 4.711872 11.241902 2.453859 48 H 10.584792 10.119076 6.354713 8.923389 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691312 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377182860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2289 1889. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 845. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2264 2106. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000477 -0.000002522 -0.000001827 2 9 0.000000361 -0.000002370 -0.000000601 3 9 -0.000000054 0.000000573 -0.000000103 4 8 -0.000000147 0.000001190 0.000000455 5 7 -0.000000097 -0.000001138 0.000002878 6 7 0.000000036 0.000000039 -0.000001063 7 7 -0.000000428 0.000000140 0.000002769 8 7 -0.000000178 -0.000001425 0.000004541 9 7 -0.000000381 0.000002914 -0.000000035 10 6 0.000000082 -0.000000071 0.000000166 11 6 0.000000238 -0.000000399 -0.000001407 12 6 0.000000172 -0.000001347 0.000001188 13 6 -0.000000011 0.000000119 -0.000000006 14 6 0.000000197 0.000000879 -0.000002567 15 6 0.000000492 -0.000001026 -0.000001694 16 6 0.000000071 -0.000001114 -0.000000166 17 6 -0.000000341 0.000001435 0.000000163 18 6 0.000000235 -0.000000768 -0.000001426 19 6 0.000000134 -0.000000910 -0.000000402 20 6 -0.000000290 0.000001586 0.000000321 21 6 -0.000000472 -0.000001652 0.000003365 22 6 0.000000555 -0.000002373 -0.000001730 23 6 0.000000023 0.000000441 -0.000000070 24 6 0.000000142 -0.000000018 -0.000001118 25 6 -0.000000717 0.000000195 0.000005042 26 6 0.000000319 -0.000000675 -0.000001295 27 6 -0.000000110 0.000001442 -0.000000652 28 6 0.000000094 0.000000035 -0.000001007 29 6 -0.000000247 0.000002174 -0.000000290 30 6 -0.000000144 0.000001492 -0.000000525 31 6 -0.000000320 0.000002270 -0.000000290 32 1 0.000000418 -0.000001314 -0.000001862 33 1 0.000000022 -0.000001273 0.000001272 34 1 0.000000176 -0.000002355 0.000000822 35 1 0.000000026 0.000001818 -0.000002179 36 1 0.000000128 0.000001218 -0.000002572 37 1 0.000000348 0.000000598 -0.000003607 38 1 -0.000000354 0.000001350 0.000001622 39 1 -0.000000344 0.000002328 0.000000599 40 1 0.000000343 -0.000001847 -0.000000612 41 1 -0.000000417 0.000002639 0.000000515 42 1 -0.000000002 -0.000002966 0.000003124 43 1 0.000000694 -0.000003027 -0.000001896 44 1 -0.000000742 0.000000761 0.000005413 45 1 0.000000422 -0.000001823 -0.000001629 46 1 -0.000000173 0.000001943 -0.000000455 47 1 0.000000209 -0.000000467 -0.000001170 48 1 -0.000000441 0.000003300 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005413 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000055 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 DE= 1.64D-11 DEPred=-8.90D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00240 0.00341 0.00405 0.00524 Eigenvalues --- 0.00733 0.00964 0.01326 0.01414 0.01479 Eigenvalues --- 0.01744 0.01783 0.01882 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02109 0.02119 0.02129 Eigenvalues --- 0.02131 0.02148 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02265 0.02391 Eigenvalues --- 0.02446 0.02560 0.02943 0.03773 0.04603 Eigenvalues --- 0.04767 0.04899 0.05394 0.05512 0.05619 Eigenvalues --- 0.05709 0.05834 0.05906 0.06535 0.07246 Eigenvalues --- 0.07980 0.08276 0.08312 0.09428 0.12524 Eigenvalues --- 0.14253 0.15260 0.15538 0.15980 0.15997 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16027 0.16078 0.16126 0.16205 0.17200 Eigenvalues --- 0.18072 0.18997 0.19593 0.20321 0.21968 Eigenvalues --- 0.22365 0.22713 0.22988 0.23869 0.23945 Eigenvalues --- 0.24077 0.24409 0.24838 0.24957 0.24994 Eigenvalues --- 0.25215 0.25453 0.25768 0.26003 0.26525 Eigenvalues --- 0.26742 0.28212 0.28543 0.29363 0.30373 Eigenvalues --- 0.31052 0.31716 0.32901 0.34391 0.34433 Eigenvalues --- 0.34548 0.34647 0.34694 0.34823 0.35070 Eigenvalues --- 0.35176 0.35435 0.35464 0.35496 0.35534 Eigenvalues --- 0.35629 0.35673 0.35691 0.35936 0.36096 Eigenvalues --- 0.36137 0.40782 0.41156 0.41194 0.41710 Eigenvalues --- 0.42013 0.42711 0.44082 0.44484 0.45026 Eigenvalues --- 0.45671 0.46141 0.46450 0.46782 0.47142 Eigenvalues --- 0.47219 0.48103 0.48741 0.49433 0.50508 Eigenvalues --- 0.51333 0.53159 0.53736 0.54979 0.59441 Eigenvalues --- 0.62851 0.63466 1.25570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.47148206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.44633 0.55367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 -0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 0.00000 -0.00000 2.06579 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 -0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 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=-1.097628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785104 2.573014 2 9 0 -3.575942 -1.125946 1.748585 3 9 0 -7.051388 -1.125028 -1.411079 4 8 0 -0.882149 0.266433 -1.285305 5 7 0 -2.115587 2.064145 0.705489 6 7 0 1.549895 -1.023392 0.242609 7 7 0 -1.794342 2.768365 -0.416011 8 7 0 -3.442147 3.817351 0.726044 9 7 0 8.661453 1.011320 -1.651978 10 6 0 -1.571929 -0.220249 -0.149370 11 6 0 -0.893978 -1.578998 0.258532 12 6 0 -1.436422 0.809749 1.008308 13 6 0 -3.058004 -0.467620 -0.480733 14 6 0 -0.817068 -2.549940 -0.934180 15 6 0 0.478253 -1.405638 0.870545 16 6 0 -3.986880 -0.904008 0.469166 17 6 0 -3.548267 -0.266492 -1.777160 18 6 0 2.663827 -0.995034 1.065036 19 6 0 -5.327198 -1.132318 0.191438 20 6 0 -4.886037 -0.481848 -2.108329 21 6 0 -3.098633 2.706286 1.366344 22 6 0 2.423530 -1.376954 2.363748 23 6 0 -5.753537 -0.911339 -1.112610 24 6 0 3.958283 -0.571921 0.500205 25 6 0 -2.620978 3.804828 -0.356655 26 6 0 5.141468 -0.594468 1.261479 27 6 0 4.024917 -0.131208 -0.833870 28 6 0 6.350354 -0.188786 0.714242 29 6 0 5.229243 0.276411 -1.392254 30 6 0 6.403532 0.251208 -0.620685 31 6 0 7.648660 0.670286 -1.189749 32 1 0 -1.535275 -2.019414 1.026512 33 1 0 -0.376969 1.023145 1.163572 34 1 0 -1.864323 0.423990 1.932564 35 1 0 -0.165980 -2.147815 -1.711263 36 1 0 -1.809390 -2.719938 -1.358770 37 1 0 -0.415365 -3.512147 -0.605492 38 1 0 -1.066908 1.224719 -1.353736 39 1 0 -2.850962 0.060740 -2.538581 40 1 0 -6.007418 -1.468677 0.964119 41 1 0 -5.253124 -0.322717 -3.115595 42 1 0 -3.519727 2.338880 2.291376 43 1 0 3.112714 -1.438324 3.192794 44 1 0 -2.623616 4.572570 -1.117876 45 1 0 5.124525 -0.935531 2.290758 46 1 0 3.116993 -0.112104 -1.424286 47 1 0 7.255038 -0.211832 1.311676 48 1 0 5.267167 0.615177 -2.421811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463824 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668652 4.289490 6.325463 0.000000 5 N 5.155654 3.660241 6.246025 2.952354 0.000000 6 N 2.575441 5.343471 8.759399 3.148493 4.814862 7 N 6.016609 4.798461 6.617039 2.801326 1.362676 8 N 7.243456 5.049720 6.482363 4.817482 2.198617 9 N 9.385264 12.879658 15.859237 9.579648 11.081998 10 C 3.912038 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743192 2.978669 6.412849 2.421378 1.458243 13 C 5.064396 2.381493 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335278 16 C 5.267598 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278463 10.026637 4.437269 5.686005 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043808 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190744 5.932501 23 C 7.535928 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657020 11.188020 5.226918 6.624416 25 C 7.160308 5.445780 6.711469 4.050451 2.100844 26 C 4.724800 8.747170 12.493590 6.596304 7.748690 27 C 4.999352 8.088983 11.135770 4.943806 6.700372 28 C 6.102536 10.023946 13.601478 7.517614 8.760589 29 C 6.319481 9.453188 12.360351 6.112336 7.844937 30 C 6.795676 10.348908 13.548196 7.315949 8.810270 31 C 8.223336 11.741037 14.810927 8.540898 10.043669 32 H 2.778626 2.341794 6.096661 3.316048 4.137061 33 H 3.341918 3.897981 7.469360 2.612435 2.077573 34 H 3.490572 2.316417 6.362786 3.368110 2.063723 35 H 4.398456 4.964133 6.967428 2.554004 5.232807 36 H 4.789699 3.913717 5.479509 3.127872 5.219423 37 H 3.803957 4.607047 7.098176 3.867519 5.975321 38 H 5.274533 4.630904 6.429510 0.978330 2.458612 39 H 6.525633 4.507063 4.507869 2.342911 3.883092 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950936 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162561 6.238469 6.766764 44 H 8.093223 6.449543 7.221756 4.647962 3.142443 45 H 4.454132 8.719423 12.727622 7.093171 7.995645 46 H 4.932210 7.475986 10.218716 4.019421 6.054080 47 H 6.799630 10.878264 14.591817 8.554932 9.662098 48 H 7.142310 9.930977 12.481855 6.263175 8.147672 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674197 12.650136 0.000000 10 C 3.247225 3.008717 4.535006 10.416175 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586752 2.448054 3.626055 10.444369 1.555467 13 C 4.697322 3.474569 4.468205 11.870331 1.542534 14 C 3.052489 5.432121 7.084475 10.150871 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759617 12.967192 2.584977 17 C 5.535668 3.760230 4.791144 12.277041 2.560811 18 C 1.384932 6.019298 7.781831 6.883251 4.474003 19 C 6.878145 5.297678 5.323387 14.271500 3.879441 20 C 6.873238 4.794413 5.348046 13.637166 3.858662 21 C 6.064824 2.209483 1.327574 12.258989 3.632192 22 C 2.321093 6.534613 8.004315 7.793689 4.859776 23 C 7.428949 5.449834 5.575274 14.552645 4.346410 24 C 2.463842 6.714884 8.607153 5.409099 5.579325 25 C 6.408355 1.327067 1.358938 11.695076 4.164699 26 C 3.757855 7.888478 9.665883 4.843251 6.870243 27 C 2.842628 6.515052 8.589616 4.844805 5.639251 28 C 4.895244 8.738322 10.580281 3.518583 7.969277 29 C 4.230824 7.516224 9.603043 3.519605 6.931621 30 C 5.091923 8.578059 10.557862 2.596063 8.003273 31 C 6.489618 9.704169 11.686757 1.164350 9.321733 32 H 3.335391 5.007077 6.147705 10.969637 2.149660 33 H 2.957920 2.747693 4.170652 9.466813 2.167434 34 H 4.075260 3.319155 3.931936 11.134894 2.198860 35 H 2.833049 5.338358 7.228897 9.375885 2.851616 36 H 4.089923 5.568706 7.053261 11.119659 2.787020 37 H 3.282593 6.432908 8.040892 10.195367 3.518846 38 H 3.801313 1.947134 4.085216 9.735271 1.947684 39 H 5.317697 3.599025 5.011926 11.585567 2.724557 40 H 7.604724 6.132478 5.880424 15.105301 4.740463 41 H 7.619025 5.367096 5.931104 14.054796 4.728656 42 H 6.418986 3.239036 2.154567 12.872203 4.037363 43 H 3.364248 7.402628 8.756322 7.762801 5.882146 44 H 7.112237 2.106055 2.154156 11.845698 5.001516 45 H 4.120754 8.301576 9.920992 5.643160 7.162984 46 H 2.462678 5.782294 7.942723 5.661711 4.860359 47 H 5.860904 9.682858 11.445831 3.501050 8.947070 48 H 4.858205 7.650122 9.798728 3.502963 7.255009 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859829 5.851422 20 C 4.768889 4.825090 2.447648 4.712977 6.205053 21 C 4.944836 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638763 6.242209 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591961 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730866 8.383479 6.644467 4.749358 27 C 5.242611 5.839970 7.099693 5.413423 4.136186 28 C 7.390583 7.856044 9.488040 7.724265 5.998894 29 C 6.607683 7.104804 8.370359 6.689990 5.524623 30 C 7.574717 8.026859 9.489834 7.751243 6.330706 31 C 8.951730 9.348242 10.790282 9.061110 7.743966 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762534 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787132 3.891319 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658976 43 H 4.968225 5.524531 7.246711 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022420 45 H 6.384855 6.909175 8.651813 6.950472 4.881173 46 H 4.590376 5.244131 6.256777 4.654040 3.728597 47 H 8.329749 8.756548 10.470768 8.698822 6.895258 48 H 7.068123 7.532708 8.616769 7.017758 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349850 6.855400 4.591490 5.043051 22 C 6.701230 7.351368 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850349 1.474339 9.307499 9.221419 25 C 4.972002 4.410594 7.279358 5.656805 5.155040 26 C 9.167896 9.211536 2.517488 10.536946 10.579185 27 C 8.153773 7.632903 2.490905 9.461265 9.008457 28 C 10.364845 10.207635 3.789930 11.727267 11.589188 29 C 9.476033 8.802702 3.773090 10.767127 10.168904 30 C 10.511088 10.032135 4.287209 11.839920 11.410733 31 C 11.858170 11.251390 5.718908 13.173076 12.621008 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823938 4.176735 5.126414 35 H 4.571718 3.870864 4.128504 5.593718 5.021161 36 H 3.373487 3.036139 5.372132 4.159165 3.877712 37 H 4.551153 4.660703 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131286 4.441386 5.401918 43 H 7.622852 8.392991 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291765 9.602754 2.749721 10.662287 10.943909 46 H 7.394409 6.676379 2.679860 8.657699 8.040716 47 H 11.294674 11.236338 4.664059 12.665499 12.616459 48 H 9.813413 8.882837 4.639856 11.050945 10.217108 21 22 23 24 25 21 C 0.000000 22 C 6.939881 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829234 2.544865 9.850676 0.000000 25 C 2.098493 7.726482 5.711972 7.948385 0.000000 26 C 8.877231 3.035534 11.155171 1.407115 9.067951 27 C 7.977298 3.786962 9.813484 1.406565 7.738736 28 C 9.904041 4.421827 12.262285 2.431996 9.878288 29 C 9.103168 4.971236 11.050357 2.432367 8.668804 30 C 10.013332 5.234325 12.222431 2.813037 9.702562 31 C 11.233130 6.642327 13.495420 4.244750 10.769627 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878620 6.150667 4.666766 3.883867 34 H 2.655749 4.670653 5.116852 6.078341 4.152483 35 H 6.452473 4.889325 5.753960 4.937973 6.579965 36 H 6.207439 5.794683 4.346023 6.429294 6.650976 37 H 7.053862 4.629769 5.959651 5.384821 7.646226 38 H 3.704292 5.724644 5.156100 5.649563 3.172738 39 H 4.723207 7.343028 3.376873 7.483335 4.339572 40 H 5.104226 8.546827 2.165152 10.016715 6.404863 41 H 5.822754 9.490292 2.146821 9.898795 5.619304 42 H 1.080736 7.009634 5.209698 8.222025 3.157344 43 H 7.687297 1.079842 9.870391 2.952233 8.541923 44 H 3.143247 8.543549 6.314245 8.509135 1.081153 45 H 9.040890 2.737801 11.398058 2.167582 9.458996 46 H 7.373258 4.053386 8.911914 2.150086 7.028976 47 H 10.757179 5.080141 13.251018 3.414197 10.791319 48 H 9.418570 5.912396 11.202686 3.414756 8.755660 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541880 8.419836 33 H 5.751470 4.969800 6.850369 6.206406 7.053698 34 H 7.111168 6.530279 8.327107 7.835487 8.654845 35 H 6.278462 4.732878 7.223813 5.923433 7.078358 36 H 7.726432 6.404387 8.791218 7.649939 8.764962 37 H 6.548040 5.585607 7.652540 6.843520 7.788480 38 H 6.978018 5.294855 7.828813 6.367283 7.569185 39 H 8.874046 7.086649 9.762547 8.163963 9.453056 40 H 11.187060 10.279559 12.426386 11.612939 12.629381 41 H 11.281851 9.556411 12.219913 10.639966 11.934471 42 H 9.202256 8.531715 10.309944 9.714287 10.550333 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625807 8.149183 10.322757 8.955426 10.020518 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370983 3.258469 0.000000 34 H 10.015305 2.626676 1.778357 0.000000 35 H 8.323597 3.063800 4.285345 4.772423 0.000000 36 H 10.048726 2.501089 4.735473 4.551942 1.775492 37 H 9.102890 2.479090 4.868257 4.902487 1.773788 38 H 8.734725 4.050846 2.617917 3.475169 3.509057 39 H 10.603441 4.332201 4.555524 4.593097 3.573696 40 H 13.989381 4.506358 6.160430 4.656749 6.460750 41 H 13.082468 5.818783 6.625670 6.125802 5.584099 42 H 11.816738 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728050 5.461436 5.941632 44 H 10.988751 7.016918 4.780256 5.205038 7.180227 45 H 4.589536 6.864842 5.947554 7.128856 6.743533 46 H 4.604688 5.593554 4.493726 6.030700 3.873549 47 H 2.681454 8.978768 7.732699 9.162560 8.243645 48 H 2.681888 8.068781 6.699081 8.357947 6.136619 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736506 2.437530 0.000000 40 H 4.958317 6.157151 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737901 43 H 6.825421 5.583463 6.725472 8.406026 9.388541 44 H 7.341775 8.396520 3.699605 4.735684 7.230593 45 H 8.036313 6.761479 7.502191 9.376751 11.223385 46 H 5.574436 4.970741 4.392846 6.073550 9.528884 47 H 9.776795 8.567537 8.855670 10.818041 13.326409 48 H 7.894980 7.254308 6.452351 8.137878 11.955050 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685642 0.000000 44 H 5.905001 4.173174 9.360459 0.000000 45 H 11.717499 9.243638 2.261383 10.099092 0.000000 46 H 8.541881 7.991215 4.803781 7.415838 4.302299 47 H 13.269029 11.115822 4.711872 11.241932 2.453860 48 H 10.584777 10.119031 6.354709 8.923322 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377877989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2430 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000603 -0.000002674 -0.000001920 2 9 0.000000385 -0.000002364 -0.000000624 3 9 -0.000000096 0.000000564 -0.000000112 4 8 -0.000000236 0.000001262 0.000000515 5 7 -0.000000220 -0.000001003 0.000002637 6 7 0.000000121 -0.000000074 -0.000001224 7 7 -0.000000440 0.000000160 0.000003347 8 7 -0.000000447 -0.000001238 0.000004729 9 7 -0.000000312 0.000002933 -0.000000081 10 6 -0.000000027 -0.000000065 0.000000107 11 6 0.000000224 -0.000000410 -0.000001462 12 6 0.000000022 -0.000001282 0.000001183 13 6 -0.000000046 0.000000087 0.000000033 14 6 0.000000187 0.000000887 -0.000002524 15 6 0.000000298 -0.000000885 -0.000001509 16 6 0.000000226 -0.000001039 -0.000000318 17 6 -0.000000203 0.000001426 0.000000358 18 6 0.000000280 -0.000000807 -0.000001332 19 6 0.000000168 -0.000000928 -0.000000346 20 6 -0.000000229 0.000001617 0.000000263 21 6 -0.000000131 -0.000001961 0.000003458 22 6 0.000000498 -0.000002249 -0.000001710 23 6 -0.000000043 0.000000419 -0.000000039 24 6 0.000000145 -0.000000021 -0.000001085 25 6 -0.000000526 0.000000008 0.000004541 26 6 0.000000308 -0.000000670 -0.000001276 27 6 -0.000000074 0.000001427 -0.000000649 28 6 0.000000129 0.000000114 -0.000001137 29 6 -0.000000114 0.000002172 -0.000000294 30 6 -0.000000069 0.000001521 -0.000000572 31 6 -0.000000563 0.000002182 -0.000000142 32 1 0.000000415 -0.000001319 -0.000001863 33 1 0.000000007 -0.000001311 0.000001256 34 1 0.000000215 -0.000002332 0.000000812 35 1 0.000000030 0.000001802 -0.000002192 36 1 0.000000162 0.000001210 -0.000002564 37 1 0.000000369 0.000000583 -0.000003622 38 1 -0.000000350 0.000001300 0.000001556 39 1 -0.000000389 0.000002338 0.000000578 40 1 0.000000320 -0.000001850 -0.000000617 41 1 -0.000000419 0.000002644 0.000000497 42 1 0.000000010 -0.000002936 0.000003104 43 1 0.000000638 -0.000003035 -0.000001895 44 1 -0.000000779 0.000000858 0.000005381 45 1 0.000000433 -0.000001783 -0.000001629 46 1 -0.000000206 0.000001912 -0.000000479 47 1 0.000000171 -0.000000449 -0.000001163 48 1 -0.000000449 0.000003258 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005381 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000031 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 DE= -2.96D-11 DEPred=-1.10D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00239 0.00348 0.00355 0.00534 Eigenvalues --- 0.00735 0.00964 0.01329 0.01435 0.01482 Eigenvalues --- 0.01743 0.01796 0.01891 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02111 0.02119 0.02130 Eigenvalues --- 0.02133 0.02148 0.02162 0.02170 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02265 0.02391 Eigenvalues --- 0.02446 0.02555 0.02950 0.03774 0.04467 Eigenvalues --- 0.04783 0.04916 0.05386 0.05513 0.05619 Eigenvalues --- 0.05670 0.05834 0.05937 0.06543 0.07248 Eigenvalues --- 0.07977 0.08285 0.08317 0.09430 0.12563 Eigenvalues --- 0.14212 0.15232 0.15613 0.15981 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16011 Eigenvalues --- 0.16038 0.16077 0.16128 0.16202 0.17192 Eigenvalues --- 0.18070 0.19033 0.19493 0.20214 0.21966 Eigenvalues --- 0.22364 0.22714 0.23075 0.23875 0.23950 Eigenvalues --- 0.24081 0.24409 0.24849 0.24964 0.24996 Eigenvalues --- 0.25222 0.25457 0.25771 0.26014 0.26531 Eigenvalues --- 0.26787 0.28209 0.28569 0.29369 0.30416 Eigenvalues --- 0.31054 0.31687 0.32758 0.34330 0.34428 Eigenvalues --- 0.34547 0.34640 0.34698 0.34811 0.35067 Eigenvalues --- 0.35183 0.35435 0.35463 0.35505 0.35533 Eigenvalues --- 0.35628 0.35674 0.35696 0.35931 0.36086 Eigenvalues --- 0.36121 0.40752 0.41183 0.41304 0.41696 Eigenvalues --- 0.42009 0.42695 0.44042 0.44353 0.44971 Eigenvalues --- 0.45690 0.46149 0.46465 0.46799 0.47153 Eigenvalues --- 0.47215 0.48138 0.48776 0.49461 0.50504 Eigenvalues --- 0.51325 0.53164 0.53830 0.54998 0.59474 Eigenvalues --- 0.62742 0.63664 1.25592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.84437703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.46515 0.53485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 -0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 -0.00000 0.00000 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2.07465 0.00000 -0.00000 0.00000 -0.00000 2.07465 A74 2.09738 0.00000 -0.00000 0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 0.00000 2.09287 A76 2.09825 -0.00000 -0.00000 0.00000 -0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 -0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 -0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 -0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 -0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 -0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 -0.00000 0.00000 0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 -0.00000 0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.766448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785105 2.573012 2 9 0 -3.575942 -1.125950 1.748583 3 9 0 -7.051388 -1.125026 -1.411081 4 8 0 -0.882150 0.266437 -1.285303 5 7 0 -2.115588 2.064144 0.705495 6 7 0 1.549895 -1.023392 0.242607 7 7 0 -1.794344 2.768366 -0.416004 8 7 0 -3.442149 3.817350 0.726053 9 7 0 8.661456 1.011314 -1.651979 10 6 0 -1.571929 -0.220248 -0.149370 11 6 0 -0.893978 -1.578998 0.258529 12 6 0 -1.436423 0.809747 1.008311 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817067 -2.549937 -0.934185 15 6 0 0.478253 -1.405638 0.870543 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548267 -0.266487 -1.777160 18 6 0 2.663827 -0.995034 1.065035 19 6 0 -5.327197 -1.132319 0.191436 20 6 0 -4.886037 -0.481843 -2.108330 21 6 0 -3.098635 2.706283 1.366350 22 6 0 2.423530 -1.376955 2.363746 23 6 0 -5.753537 -0.911337 -1.112611 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620980 3.804829 -0.356646 26 6 0 5.141464 -0.594446 1.261486 27 6 0 4.024922 -0.131232 -0.833879 28 6 0 6.350350 -0.188766 0.714248 29 6 0 5.229249 0.276386 -1.392263 30 6 0 6.403533 0.251205 -0.620686 31 6 0 7.648662 0.670281 -1.189750 32 1 0 -1.535274 -2.019416 1.026509 33 1 0 -0.376970 1.023143 1.163575 34 1 0 -1.864323 0.423986 1.932565 35 1 0 -0.165979 -2.147810 -1.711267 36 1 0 -1.809389 -2.719934 -1.358775 37 1 0 -0.415364 -3.512144 -0.605499 38 1 0 -1.066909 1.224723 -1.353733 39 1 0 -2.850962 0.060747 -2.538580 40 1 0 -6.007417 -1.468680 0.964115 41 1 0 -5.253124 -0.322710 -3.115595 42 1 0 -3.519728 2.338875 2.291382 43 1 0 3.112713 -1.438327 3.192792 44 1 0 -2.623619 4.572572 -1.117865 45 1 0 5.124517 -0.935488 2.290771 46 1 0 3.117001 -0.112143 -1.424301 47 1 0 7.255031 -0.211794 1.311688 48 1 0 5.267177 0.615134 -2.421825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668651 4.289490 6.325463 0.000000 5 N 5.155651 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814864 7 N 6.016607 4.798461 6.617038 2.801326 1.362676 8 N 7.243453 5.049721 6.482362 4.817482 2.198617 9 N 9.385264 12.879659 15.859238 9.579650 11.082003 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743190 2.978669 6.412849 2.421378 1.458243 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335278 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437269 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043805 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190743 5.932500 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657020 11.188021 5.226919 6.624417 25 C 7.160306 5.445780 6.711469 4.050451 2.100844 26 C 4.724800 8.747167 12.493589 6.596300 7.748679 27 C 4.999352 8.088987 11.135773 4.943813 6.700389 28 C 6.102536 10.023944 13.601477 7.517611 8.760582 29 C 6.319481 9.453192 12.360354 6.112342 7.844953 30 C 6.795676 10.348909 13.548197 7.315950 8.810274 31 C 8.223335 11.741038 14.810927 8.540900 10.043674 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341915 3.897981 7.469360 2.612435 2.077573 34 H 3.490570 2.316418 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967428 2.554004 5.232807 36 H 4.789700 3.913716 5.479509 3.127872 5.219423 37 H 3.803959 4.607047 7.098176 3.867519 5.975321 38 H 5.274531 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507536 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162560 6.238469 6.766763 44 H 8.093220 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719417 12.727619 7.093164 7.995625 46 H 4.932211 7.475994 10.218720 4.019434 6.054110 47 H 6.799630 10.878260 14.591815 8.554927 9.662084 48 H 7.142311 9.930984 12.481859 6.263185 8.147697 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674203 12.650143 0.000000 10 C 3.247225 3.008717 4.535006 10.416177 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586753 2.448054 3.626055 10.444373 1.555467 13 C 4.697322 3.474568 4.468205 11.870332 1.542534 14 C 3.052489 5.432120 7.084475 10.150869 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759617 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781831 6.883250 4.474003 19 C 6.878146 5.297677 5.323387 14.271501 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064825 2.209483 1.327574 12.258995 3.632192 22 C 2.321093 6.534612 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714885 8.607155 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695083 4.164699 26 C 3.757855 7.888467 9.665870 4.843251 6.870239 27 C 2.842628 6.515071 8.589635 4.844805 5.639257 28 C 4.895244 8.738314 10.580271 3.518583 7.969275 29 C 4.230823 7.516242 9.603063 3.519604 6.931627 30 C 5.091923 8.578064 10.557867 2.596063 8.003275 31 C 6.489617 9.704174 11.686763 1.164350 9.321734 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957922 2.747693 4.170651 9.466817 2.167434 34 H 4.075261 3.319155 3.931936 11.134897 2.198860 35 H 2.833049 5.338358 7.228897 9.375883 2.851616 36 H 4.089923 5.568706 7.053261 11.119657 2.787020 37 H 3.282592 6.432908 8.040892 10.195364 3.518846 38 H 3.801314 1.947134 4.085216 9.735275 1.947685 39 H 5.317697 3.599024 5.011925 11.585569 2.724557 40 H 7.604724 6.132478 5.880424 15.105302 4.740463 41 H 7.619025 5.367095 5.931103 14.054797 4.728656 42 H 6.418988 3.239036 2.154567 12.872208 4.037363 43 H 3.364248 7.402627 8.756321 7.762802 5.882146 44 H 7.112238 2.106055 2.154156 11.845706 5.001516 45 H 4.120755 8.301554 9.920967 5.643160 7.162978 46 H 2.462677 5.782327 7.942757 5.661710 4.860371 47 H 5.860904 9.682843 11.445812 3.501049 8.947066 48 H 4.858205 7.650150 9.798759 3.502963 7.255018 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480235 5.950371 4.304792 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944836 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638761 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591962 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730858 8.383477 6.644472 4.749359 27 C 5.242611 5.839982 7.099698 5.413415 4.136186 28 C 7.390583 7.856038 9.488038 7.724269 5.998895 29 C 6.607683 7.104816 8.370363 6.689983 5.524623 30 C 7.574717 8.026862 9.489835 7.751242 6.330706 31 C 8.951730 9.348245 10.790283 9.061109 7.743966 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384857 6.909160 8.651808 6.950483 4.881174 46 H 4.590374 5.244154 6.256786 4.654025 3.728596 47 H 8.329750 8.756538 10.470764 8.698829 6.895259 48 H 7.068122 7.532726 8.616776 7.017747 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349850 6.855400 4.591491 5.043050 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279358 5.656805 5.155040 26 C 9.167894 9.211534 2.517488 10.536944 10.579183 27 C 8.153778 7.632907 2.490905 9.461268 9.008460 28 C 10.364843 10.207633 3.789930 11.727265 11.589187 29 C 9.476037 8.802706 3.773090 10.767131 10.168907 30 C 10.511089 10.032136 4.287209 11.839921 11.410734 31 C 11.858171 11.251391 5.718908 13.173077 12.621009 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513113 3.650918 5.485966 5.770791 34 H 2.900063 4.132128 4.823938 4.176735 5.126413 35 H 4.571718 3.870864 4.128505 5.593717 5.021160 36 H 3.373487 3.036140 5.372132 4.159165 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131286 4.441387 5.401918 43 H 7.622852 8.392991 2.219315 8.962917 9.643483 44 H 5.862602 4.970527 7.982505 6.447433 5.625537 45 H 9.291760 9.602750 2.749722 10.662284 10.943906 46 H 7.394416 6.676386 2.679860 8.657705 8.040721 47 H 11.294670 11.236335 4.664060 12.665497 12.616457 48 H 9.813419 8.882843 4.639856 11.050950 10.217113 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829236 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711971 7.948387 0.000000 26 C 8.877220 3.035533 11.155169 1.407115 9.067939 27 C 7.977315 3.786963 9.813487 1.406565 7.738756 28 C 9.904032 4.421827 12.262284 2.431996 9.878278 29 C 9.103185 4.971237 11.050360 2.432367 8.668824 30 C 10.013337 5.234325 12.222432 2.813037 9.702567 31 C 11.233135 6.642327 13.495421 4.244750 10.769633 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666768 3.883867 34 H 2.655749 4.670652 5.116852 6.078343 4.152483 35 H 6.452473 4.889326 5.753959 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650975 37 H 7.053862 4.629770 5.959652 5.384820 7.646226 38 H 3.704292 5.724643 5.156100 5.649564 3.172738 39 H 4.723207 7.343028 3.376873 7.483335 4.339571 40 H 5.104226 8.546827 2.165152 10.016716 6.404862 41 H 5.822754 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009632 5.209698 8.222026 3.157344 43 H 7.687296 1.079842 9.870390 2.952233 8.541922 44 H 3.143247 8.543547 6.314244 8.509137 1.081153 45 H 9.040867 2.737800 11.398055 2.167582 9.458972 46 H 7.373289 4.053387 8.911919 2.150086 7.029011 47 H 10.757163 5.080140 13.251016 3.414197 10.791302 48 H 9.418597 5.912397 11.202691 3.414756 8.755692 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159714 8.101350 7.541879 8.419836 33 H 5.751461 4.969815 6.850362 6.206420 7.053702 34 H 7.111161 6.530291 8.327102 7.835498 8.654848 35 H 6.278468 4.732870 7.223817 5.923426 7.078357 36 H 7.726437 6.404380 8.791222 7.649933 8.764961 37 H 6.548048 5.585595 7.652546 6.843509 7.788478 38 H 6.978011 5.294866 7.828808 6.367294 7.569188 39 H 8.874044 7.086653 9.762546 8.163967 9.453056 40 H 11.187058 10.279562 12.426385 11.612943 12.629382 41 H 11.281850 9.556414 12.219912 10.639968 11.934471 42 H 9.202245 8.531731 10.309935 9.714303 10.550338 43 H 2.925391 4.330670 4.264608 5.333169 5.312874 44 H 9.625794 8.149204 10.322747 8.955447 10.020523 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370987 3.258469 0.000000 34 H 10.015309 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285345 4.772423 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102886 2.479090 4.868258 4.902487 1.773788 38 H 8.734728 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332201 4.555524 4.593097 3.573696 40 H 13.989382 4.506358 6.160430 4.656749 6.460750 41 H 13.082469 5.818784 6.625669 6.125802 5.584099 42 H 11.816743 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728049 5.461435 5.941632 44 H 10.988758 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864844 5.947535 7.128841 6.743544 46 H 4.604688 5.593552 4.493753 6.030720 3.873532 47 H 2.681454 8.978769 7.732687 9.162550 8.243653 48 H 2.681888 8.068780 6.699102 8.357963 6.136607 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737902 43 H 6.825421 5.583464 6.725471 8.406026 9.388541 44 H 7.341775 8.396520 3.699605 4.735682 7.230592 45 H 8.036323 6.761495 7.502178 9.376747 11.223381 46 H 5.574423 4.970719 4.392869 6.073557 9.528890 47 H 9.776802 8.567548 8.855661 10.818038 13.326406 48 H 7.894969 7.254291 6.452369 8.137884 11.955056 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685641 0.000000 44 H 5.904999 4.173174 9.360458 0.000000 45 H 11.717497 9.243616 2.261381 10.099067 0.000000 46 H 8.541886 7.991243 4.803783 7.415874 4.302299 47 H 13.269027 11.115806 4.711871 11.241913 2.453859 48 H 10.584781 10.119056 6.354711 8.923356 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377303471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3460 3165. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2549 2094. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000573 -0.000002688 -0.000001892 2 9 0.000000395 -0.000002371 -0.000000581 3 9 -0.000000041 0.000000573 -0.000000099 4 8 -0.000000222 0.000001223 0.000000507 5 7 -0.000000207 -0.000001125 0.000002721 6 7 0.000000151 -0.000000086 -0.000001188 7 7 -0.000000365 0.000000255 0.000003189 8 7 -0.000000329 -0.000001343 0.000004678 9 7 -0.000000377 0.000002910 -0.000000053 10 6 0.000000021 -0.000000055 0.000000073 11 6 0.000000255 -0.000000428 -0.000001477 12 6 0.000000061 -0.000001342 0.000001159 13 6 0.000000011 0.000000113 0.000000057 14 6 0.000000198 0.000000888 -0.000002532 15 6 0.000000347 -0.000000863 -0.000001523 16 6 0.000000140 -0.000001055 -0.000000277 17 6 -0.000000278 0.000001433 0.000000256 18 6 0.000000260 -0.000000798 -0.000001400 19 6 0.000000139 -0.000000921 -0.000000397 20 6 -0.000000259 0.000001600 0.000000302 21 6 -0.000000277 -0.000001731 0.000003428 22 6 0.000000510 -0.000002237 -0.000001720 23 6 -0.000000034 0.000000420 -0.000000048 24 6 0.000000125 -0.000000024 -0.000001078 25 6 -0.000000664 0.000000048 0.000004676 26 6 0.000000247 -0.000000693 -0.000001260 27 6 -0.000000124 0.000001410 -0.000000610 28 6 0.000000118 0.000000054 -0.000000987 29 6 -0.000000260 0.000002180 -0.000000365 30 6 -0.000000118 0.000001511 -0.000000561 31 6 -0.000000267 0.000002282 -0.000000275 32 1 0.000000400 -0.000001327 -0.000001846 33 1 0.000000032 -0.000001306 0.000001260 34 1 0.000000197 -0.000002345 0.000000832 35 1 0.000000024 0.000001801 -0.000002180 36 1 0.000000154 0.000001208 -0.000002565 37 1 0.000000366 0.000000585 -0.000003619 38 1 -0.000000377 0.000001317 0.000001585 39 1 -0.000000369 0.000002340 0.000000575 40 1 0.000000331 -0.000001846 -0.000000618 41 1 -0.000000407 0.000002641 0.000000509 42 1 0.000000024 -0.000002959 0.000003111 43 1 0.000000640 -0.000003034 -0.000001889 44 1 -0.000000761 0.000000828 0.000005388 45 1 0.000000443 -0.000001807 -0.000001646 46 1 -0.000000196 0.000001938 -0.000000465 47 1 0.000000211 -0.000000472 -0.000001162 48 1 -0.000000441 0.000003295 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005388 RMS 0.000001477 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 0.000000017 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 33 DE= -1.77D-11 DEPred=-7.77D-12 R= 2.28D+00 Trust test= 2.28D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00240 0.00335 0.00383 0.00526 Eigenvalues --- 0.00734 0.00965 0.01324 0.01420 0.01480 Eigenvalues --- 0.01743 0.01791 0.01886 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02110 0.02119 0.02130 Eigenvalues --- 0.02132 0.02148 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02266 0.02391 Eigenvalues --- 0.02446 0.02561 0.02946 0.03775 0.04570 Eigenvalues --- 0.04777 0.04906 0.05387 0.05512 0.05619 Eigenvalues --- 0.05683 0.05836 0.05923 0.06539 0.07255 Eigenvalues --- 0.07981 0.08274 0.08303 0.09429 0.12554 Eigenvalues --- 0.14215 0.15246 0.15571 0.15977 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16025 0.16079 0.16131 0.16206 0.17172 Eigenvalues --- 0.18084 0.19020 0.19571 0.20284 0.21968 Eigenvalues --- 0.22373 0.22719 0.23030 0.23871 0.23951 Eigenvalues --- 0.24071 0.24408 0.24845 0.24955 0.24994 Eigenvalues --- 0.25197 0.25458 0.25767 0.26010 0.26516 Eigenvalues --- 0.26766 0.28259 0.28589 0.29409 0.30425 Eigenvalues --- 0.31093 0.31734 0.33038 0.34396 0.34431 Eigenvalues --- 0.34547 0.34654 0.34699 0.34831 0.35062 Eigenvalues --- 0.35179 0.35435 0.35465 0.35494 0.35534 Eigenvalues --- 0.35629 0.35675 0.35691 0.35935 0.36091 Eigenvalues --- 0.36157 0.40779 0.41196 0.41222 0.41702 Eigenvalues --- 0.42003 0.42719 0.44052 0.44494 0.45017 Eigenvalues --- 0.45672 0.46144 0.46445 0.46778 0.47143 Eigenvalues --- 0.47200 0.48107 0.48879 0.49454 0.50624 Eigenvalues --- 0.51340 0.53182 0.53756 0.55000 0.59487 Eigenvalues --- 0.62894 0.63570 1.25550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.45990772D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.37164744D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 -0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 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0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 -0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 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-0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.894791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785099 2.573017 2 9 0 -3.575944 -1.125944 1.748586 3 9 0 -7.051386 -1.125031 -1.411082 4 8 0 -0.882149 0.266433 -1.285303 5 7 0 -2.115589 2.064146 0.705488 6 7 0 1.549895 -1.023392 0.242611 7 7 0 -1.794344 2.768365 -0.416013 8 7 0 -3.442149 3.817352 0.726041 9 7 0 8.661453 1.011319 -1.651980 10 6 0 -1.571929 -0.220248 -0.149369 11 6 0 -0.893978 -1.578997 0.258535 12 6 0 -1.436423 0.809750 1.008309 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817068 -2.549941 -0.934176 15 6 0 0.478253 -1.405636 0.870548 16 6 0 -3.986881 -0.904008 0.469166 17 6 0 -3.548265 -0.266494 -1.777161 18 6 0 2.663828 -0.995033 1.065037 19 6 0 -5.327198 -1.132319 0.191436 20 6 0 -4.886035 -0.481851 -2.108331 21 6 0 -3.098636 2.706287 1.366341 22 6 0 2.423531 -1.376951 2.363749 23 6 0 -5.753535 -0.911342 -1.112612 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620980 3.804828 -0.356657 26 6 0 5.141471 -0.594480 1.261475 27 6 0 4.024915 -0.131197 -0.833867 28 6 0 6.350357 -0.188798 0.714237 29 6 0 5.229241 0.276422 -1.392251 30 6 0 6.403532 0.251207 -0.620686 31 6 0 7.648660 0.670285 -1.189750 32 1 0 -1.535275 -2.019413 1.026516 33 1 0 -0.376971 1.023147 1.163573 34 1 0 -1.864325 0.423992 1.932564 35 1 0 -0.165980 -2.147816 -1.711260 36 1 0 -1.809389 -2.719939 -1.358766 37 1 0 -0.415365 -3.512147 -0.605487 38 1 0 -1.066908 1.224718 -1.353735 39 1 0 -2.850959 0.060737 -2.538581 40 1 0 -6.007418 -1.468676 0.964117 41 1 0 -5.253121 -0.322722 -3.115598 42 1 0 -3.519730 2.338882 2.291374 43 1 0 3.112715 -1.438319 3.192796 44 1 0 -2.623618 4.572569 -1.117879 45 1 0 5.124530 -0.935553 2.290750 46 1 0 3.116989 -0.112083 -1.424280 47 1 0 7.255043 -0.211854 1.311668 48 1 0 5.267163 0.615197 -2.421805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463826 0.000000 3 F 8.794691 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155654 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759399 3.148492 4.814864 7 N 6.016609 4.798460 6.617038 2.801326 1.362676 8 N 7.243456 5.049720 6.482363 4.817482 2.198617 9 N 9.385264 12.879659 15.859235 9.579647 11.082000 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743192 2.978669 6.412850 2.421378 1.458244 13 C 5.064397 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412841 2.838924 5.066009 15 C 1.767061 4.157606 7.872740 3.048639 4.335279 16 C 5.267600 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278465 10.026637 4.437268 5.686007 19 C 6.570213 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043808 3.880712 6.165819 4.230475 1.347388 22 C 1.724365 6.036152 10.202298 5.190743 5.932503 23 C 7.535929 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188020 5.226917 6.624418 25 C 7.160308 5.445780 6.711470 4.050451 2.100844 26 C 4.724799 8.747174 12.493591 6.596305 7.748699 27 C 4.999352 8.088982 11.135768 4.943802 6.700368 28 C 6.102536 10.023950 13.601479 7.517615 8.760597 29 C 6.319481 9.453188 12.360349 6.112333 7.844933 30 C 6.795676 10.348910 13.548195 7.315948 8.810272 31 C 8.223335 11.741039 14.810925 8.540897 10.043671 32 H 2.778626 2.341795 6.096662 3.316048 4.137061 33 H 3.341917 3.897981 7.469360 2.612435 2.077573 34 H 3.490573 2.316417 6.362786 3.368110 2.063723 35 H 4.398456 4.964132 6.967426 2.554004 5.232807 36 H 4.789699 3.913715 5.479507 3.127873 5.219422 37 H 3.803958 4.607047 7.098175 3.867519 5.975321 38 H 5.274532 4.630904 6.429509 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883092 40 H 6.964485 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950937 3.507534 6.178954 4.903519 2.135913 43 H 2.456338 6.849925 11.162562 6.238468 6.766766 44 H 8.093222 6.449542 7.221756 4.647962 3.142443 45 H 4.454132 8.719429 12.727623 7.093174 7.995659 46 H 4.932210 7.475984 10.218712 4.019414 6.054069 47 H 6.799630 10.878269 14.591819 8.554934 9.662110 48 H 7.142310 9.930975 12.481851 6.263170 8.147664 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674198 12.650138 0.000000 10 C 3.247225 3.008717 4.535006 10.416175 0.000000 11 C 2.506285 4.490571 5.986010 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444370 1.555467 13 C 4.697322 3.474568 4.468205 11.870330 1.542534 14 C 3.052489 5.432121 7.084475 10.150870 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967192 2.584977 17 C 5.535667 3.760230 4.791146 12.277039 2.560811 18 C 1.384932 6.019299 7.781833 6.883250 4.474003 19 C 6.878146 5.297677 5.323387 14.271500 3.879441 20 C 6.873237 4.794413 5.348047 13.637164 3.858662 21 C 6.064826 2.209483 1.327574 12.258991 3.632192 22 C 2.321093 6.534615 8.004316 7.793688 4.859776 23 C 7.428949 5.449834 5.575275 14.552644 4.346410 24 C 2.463842 6.714886 8.607156 5.409099 5.579325 25 C 6.408356 1.327067 1.358938 11.695078 4.164699 26 C 3.757854 7.888486 9.665893 4.843251 6.870245 27 C 2.842629 6.515047 8.589610 4.844805 5.639249 28 C 4.895244 8.738331 10.580291 3.518583 7.969279 29 C 4.230824 7.516219 9.603038 3.519604 6.931619 30 C 5.091923 8.578061 10.557864 2.596063 8.003273 31 C 6.489617 9.704170 11.686759 1.164350 9.321733 32 H 3.335391 5.007076 6.147705 10.969637 2.149660 33 H 2.957923 2.747694 4.170651 9.466815 2.167435 34 H 4.075262 3.319155 3.931936 11.134896 2.198860 35 H 2.833049 5.338358 7.228897 9.375885 2.851616 36 H 4.089923 5.568706 7.053261 11.119658 2.787020 37 H 3.282593 6.432908 8.040892 10.195367 3.518846 38 H 3.801313 1.947134 4.085216 9.735271 1.947684 39 H 5.317695 3.599025 5.011927 11.585565 2.724557 40 H 7.604724 6.132477 5.880424 15.105301 4.740463 41 H 7.619024 5.367095 5.931106 14.054793 4.728656 42 H 6.418988 3.239036 2.154567 12.872206 4.037363 43 H 3.364248 7.402628 8.756323 7.762800 5.882146 44 H 7.112237 2.106055 2.154156 11.845699 5.001516 45 H 4.120753 8.301589 9.921009 5.643160 7.162988 46 H 2.462679 5.782281 7.942709 5.661711 4.860354 47 H 5.860903 9.682870 11.445845 3.501050 8.947073 48 H 4.858206 7.650112 9.798717 3.502963 7.255006 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511115 17 C 3.593322 3.657461 1.400549 3.658441 4.951853 18 C 3.694515 4.480237 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768889 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638764 6.242209 4.770083 2.452465 23 C 5.093241 5.108612 2.803936 5.204379 6.558387 24 C 4.961558 5.591963 7.085295 5.364140 3.597617 25 C 5.687405 3.498113 4.296534 6.631042 6.185484 26 C 6.196919 6.730873 8.383481 6.644463 4.749358 27 C 5.242612 5.839967 7.099691 5.413426 4.136186 28 C 7.390582 7.856050 9.488041 7.724262 5.998894 29 C 6.607684 7.104801 8.370357 6.689993 5.524623 30 C 7.574717 8.026861 9.489834 7.751243 6.330706 31 C 8.951730 9.348243 10.790281 9.061110 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591575 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762534 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787131 3.891319 2.134659 3.677835 4.985586 40 H 5.163070 5.107561 3.433475 5.631375 6.486653 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658978 43 H 4.968226 5.524532 7.246711 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350342 7.022420 45 H 6.384854 6.909186 8.651816 6.950466 4.881172 46 H 4.590377 5.244123 6.256773 4.654047 3.728597 47 H 8.329749 8.756557 10.470770 8.698818 6.895258 48 H 7.068124 7.532702 8.616765 7.017763 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824674 4.349851 6.855402 4.591490 5.043051 22 C 6.701232 7.351368 1.374866 8.053111 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850348 1.474339 9.307500 9.221418 25 C 4.972002 4.410595 7.279359 5.656805 5.155041 26 C 9.167899 9.211536 2.517488 10.536948 10.579185 27 C 8.153772 7.632900 2.490905 9.461263 9.008454 28 C 10.364847 10.207635 3.789930 11.727269 11.589188 29 C 9.476032 8.802699 3.773090 10.767126 10.168901 30 C 10.511088 10.032134 4.287209 11.839920 11.410731 31 C 11.858170 11.251388 5.718907 13.173076 12.621006 32 H 2.750480 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513114 3.650920 5.485966 5.770791 34 H 2.900062 4.132129 4.823940 4.176735 5.126414 35 H 4.571717 3.870862 4.128504 5.593716 5.021158 36 H 3.373486 3.036138 5.372131 4.159163 3.877710 37 H 4.551153 4.660702 4.313692 5.515865 5.606080 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671851 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978184 3.405497 1.083817 42 H 3.749001 4.831333 7.131289 4.441386 5.401919 43 H 7.622854 8.392991 2.219315 8.962919 9.643484 44 H 5.862601 4.970529 7.982506 6.447433 5.625539 45 H 9.291769 9.602756 2.749721 10.662291 10.943910 46 H 7.394406 6.676374 2.679860 8.657696 8.040712 47 H 11.294677 11.236339 4.664059 12.665502 12.616460 48 H 9.813410 8.882833 4.639856 11.050942 10.217104 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126494 8.897545 0.000000 24 C 7.829237 2.544865 9.850676 0.000000 25 C 2.098493 7.726483 5.711972 7.948387 0.000000 26 C 8.877242 3.035534 11.155172 1.407115 9.067961 27 C 7.977293 3.786962 9.813481 1.406565 7.738730 28 C 9.904051 4.421827 12.262286 2.431996 9.878297 29 C 9.103164 4.971236 11.050355 2.432367 8.668798 30 C 10.013335 5.234325 12.222430 2.813037 9.702564 31 C 11.233133 6.642327 13.495419 4.244750 10.769629 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878622 6.150667 4.666769 3.883867 34 H 2.655749 4.670656 5.116852 6.078344 4.152483 35 H 6.452474 4.889325 5.753958 4.937972 6.579965 36 H 6.207438 5.794683 4.346021 6.429293 6.650976 37 H 7.053862 4.629768 5.959650 5.384820 7.646226 38 H 3.704292 5.724644 5.156100 5.649563 3.172738 39 H 4.723208 7.343027 3.376873 7.483333 4.339573 40 H 5.104226 8.546830 2.165152 10.016716 6.404862 41 H 5.822755 9.490291 2.146821 9.898793 5.619305 42 H 1.080736 7.009637 5.209699 8.222028 3.157343 43 H 7.687299 1.079842 9.870392 2.952232 8.541924 44 H 3.143247 8.543550 6.314245 8.509137 1.081153 45 H 9.040906 2.737801 11.398060 2.167582 9.459012 46 H 7.373246 4.053386 8.911910 2.150086 7.028961 47 H 10.757193 5.080141 13.251020 3.414197 10.791333 48 H 9.418561 5.912396 11.202683 3.414756 8.755648 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751479 4.969797 6.850376 6.206404 7.053701 34 H 7.111176 6.530277 8.327114 7.835486 8.654848 35 H 6.278458 4.732882 7.223809 5.923436 7.078358 36 H 7.726428 6.404390 8.791215 7.649942 8.764962 37 H 6.548034 5.585612 7.652536 6.843524 7.788480 38 H 6.978021 5.294850 7.828816 6.367279 7.569185 39 H 8.874045 7.086645 9.762546 8.163959 9.453053 40 H 11.187063 10.279558 12.426389 11.612939 12.629382 41 H 11.281851 9.556407 12.219912 10.639962 11.934468 42 H 9.202266 8.531711 10.309953 9.714284 10.550337 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625816 8.149176 10.322765 8.955420 10.020519 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370985 3.258469 0.000000 34 H 10.015308 2.626675 1.778357 0.000000 35 H 8.323596 3.063800 4.285346 4.772423 0.000000 36 H 10.048725 2.501088 4.735473 4.551941 1.775492 37 H 9.102889 2.479090 4.868258 4.902487 1.773788 38 H 8.734725 4.050845 2.617917 3.475169 3.509058 39 H 10.603438 4.332201 4.555524 4.593097 3.573694 40 H 13.989381 4.506359 6.160431 4.656749 6.460749 41 H 13.082465 5.818784 6.625670 6.125803 5.584097 42 H 11.816741 4.953045 3.588875 2.556543 6.884706 43 H 6.650392 5.160838 4.728051 5.461438 5.941631 44 H 10.988752 7.016918 4.780255 5.205038 7.180228 45 H 4.589535 6.864841 5.947567 7.128867 6.743527 46 H 4.604688 5.593555 4.493716 6.030693 3.873557 47 H 2.681454 8.978767 7.732709 9.162569 8.243641 48 H 2.681888 8.068782 6.699075 8.357943 6.136624 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195151 4.736504 2.437530 0.000000 40 H 4.958315 6.157150 6.085676 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381976 4.737901 43 H 6.825421 5.583463 6.725471 8.406025 9.388544 44 H 7.341776 8.396521 3.699605 4.735685 7.230592 45 H 8.036307 6.761469 7.502197 9.376751 11.223389 46 H 5.574442 4.970752 4.392836 6.073544 9.528882 47 H 9.776791 8.567530 8.855675 10.818041 13.326413 48 H 7.894984 7.254316 6.452344 8.137873 11.955048 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685644 0.000000 44 H 5.905002 4.173174 9.360460 0.000000 45 H 11.717499 9.243655 2.261384 10.099107 0.000000 46 H 8.541877 7.991204 4.803780 7.415822 4.302299 47 H 13.269029 11.115836 4.711872 11.241945 2.453860 48 H 10.584772 10.119023 6.354708 8.923309 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377373079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2325 1864. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1432 432. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000002733 -0.000001949 2 9 0.000000385 -0.000002363 -0.000000630 3 9 -0.000000130 0.000000558 -0.000000121 4 8 -0.000000251 0.000001281 0.000000520 5 7 -0.000000242 -0.000000991 0.000002556 6 7 0.000000168 -0.000000088 -0.000001234 7 7 -0.000000470 0.000000180 0.000003562 8 7 -0.000000537 -0.000001132 0.000004751 9 7 -0.000000434 0.000002893 -0.000000029 10 6 -0.000000066 -0.000000083 0.000000114 11 6 0.000000195 -0.000000369 -0.000001468 12 6 -0.000000016 -0.000001265 0.000001170 13 6 -0.000000065 0.000000078 0.000000018 14 6 0.000000190 0.000000884 -0.000002515 15 6 0.000000266 -0.000000849 -0.000001474 16 6 0.000000279 -0.000001016 -0.000000350 17 6 -0.000000158 0.000001422 0.000000422 18 6 0.000000307 -0.000000840 -0.000001323 19 6 0.000000162 -0.000000937 -0.000000333 20 6 -0.000000224 0.000001625 0.000000244 21 6 0.000000027 -0.000002090 0.000003470 22 6 0.000000482 -0.000002190 -0.000001728 23 6 -0.000000026 0.000000422 -0.000000021 24 6 0.000000137 -0.000000029 -0.000001073 25 6 -0.000000470 -0.000000051 0.000004378 26 6 0.000000227 -0.000000689 -0.000001287 27 6 -0.000000127 0.000001406 -0.000000585 28 6 0.000000087 0.000000045 -0.000000939 29 6 -0.000000302 0.000002165 -0.000000399 30 6 -0.000000181 0.000001484 -0.000000517 31 6 -0.000000092 0.000002336 -0.000000351 32 1 0.000000415 -0.000001321 -0.000001853 33 1 0.000000000 -0.000001323 0.000001253 34 1 0.000000222 -0.000002333 0.000000811 35 1 0.000000034 0.000001801 -0.000002197 36 1 0.000000169 0.000001207 -0.000002565 37 1 0.000000375 0.000000576 -0.000003626 38 1 -0.000000341 0.000001294 0.000001533 39 1 -0.000000400 0.000002338 0.000000572 40 1 0.000000317 -0.000001851 -0.000000615 41 1 -0.000000419 0.000002645 0.000000493 42 1 0.000000000 -0.000002928 0.000003120 43 1 0.000000619 -0.000003031 -0.000001897 44 1 -0.000000795 0.000000885 0.000005381 45 1 0.000000452 -0.000001775 -0.000001638 46 1 -0.000000194 0.000001915 -0.000000481 47 1 0.000000216 -0.000000442 -0.000001158 48 1 -0.000000425 0.000003278 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005381 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000035 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= 2.91D-11 DEPred=-1.89D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00087 0.00239 0.00346 0.00353 0.00533 Eigenvalues --- 0.00735 0.00965 0.01329 0.01435 0.01483 Eigenvalues --- 0.01743 0.01794 0.01893 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02112 0.02119 0.02130 Eigenvalues --- 0.02134 0.02148 0.02162 0.02171 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02267 0.02391 Eigenvalues --- 0.02446 0.02551 0.02953 0.03774 0.04460 Eigenvalues --- 0.04781 0.04915 0.05382 0.05513 0.05619 Eigenvalues --- 0.05662 0.05833 0.05919 0.06546 0.07250 Eigenvalues --- 0.07969 0.08278 0.08299 0.09430 0.12567 Eigenvalues --- 0.14159 0.15215 0.15601 0.15977 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16034 0.16076 0.16131 0.16204 0.17163 Eigenvalues --- 0.18086 0.19019 0.19496 0.20188 0.21965 Eigenvalues --- 0.22371 0.22720 0.23068 0.23868 0.23954 Eigenvalues --- 0.24070 0.24407 0.24853 0.24953 0.24994 Eigenvalues --- 0.25199 0.25461 0.25767 0.26011 0.26510 Eigenvalues --- 0.26803 0.28257 0.28599 0.29388 0.30427 Eigenvalues --- 0.31096 0.31685 0.32782 0.34341 0.34427 Eigenvalues --- 0.34548 0.34645 0.34700 0.34813 0.35056 Eigenvalues --- 0.35180 0.35435 0.35466 0.35499 0.35533 Eigenvalues --- 0.35630 0.35678 0.35696 0.35933 0.36081 Eigenvalues --- 0.36133 0.40823 0.41176 0.41261 0.41722 Eigenvalues --- 0.41998 0.42711 0.44028 0.44400 0.45007 Eigenvalues --- 0.45697 0.46141 0.46435 0.46789 0.47157 Eigenvalues --- 0.47195 0.48106 0.48879 0.49477 0.50493 Eigenvalues --- 0.51327 0.53169 0.53827 0.55012 0.59441 Eigenvalues --- 0.62737 0.63715 1.25618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.02527147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.74166066D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85819 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02758 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 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1.12039 D48 -3.10014 -0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98969 D53 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12105 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 0.00000 0.00000 -0.00000 -0.00000 1.05723 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96328 -0.00000 0.00000 -0.00002 -0.00002 1.96326 D64 -1.21808 -0.00000 0.00000 -0.00002 -0.00002 -1.21809 D65 -2.13020 -0.00000 0.00000 -0.00001 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3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13866 D87 3.13922 0.00000 0.00000 0.00001 0.00001 3.13922 D88 0.00051 -0.00000 0.00000 -0.00001 -0.00001 0.00050 D89 -3.07695 -0.00000 0.00000 -0.00010 -0.00010 -3.07706 D90 0.06529 -0.00000 0.00000 -0.00010 -0.00010 0.06519 D91 0.06718 -0.00000 0.00000 -0.00011 -0.00011 0.06707 D92 -3.07376 -0.00000 0.00000 -0.00011 -0.00011 -3.07387 D93 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 0.00000 -0.00001 -0.00001 -3.13828 D102 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-0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000455 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.378837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761281 -1.785102 2.572999 2 9 0 -3.575936 -1.125968 1.748576 3 9 0 -7.051389 -1.125022 -1.411080 4 8 0 -0.882156 0.266457 -1.285303 5 7 0 -2.115593 2.064141 0.705517 6 7 0 1.549899 -1.023394 0.242596 7 7 0 -1.794352 2.768377 -0.415974 8 7 0 -3.442168 3.817336 0.726091 9 7 0 8.661473 1.011275 -1.651982 10 6 0 -1.571931 -0.220241 -0.149373 11 6 0 -0.893976 -1.578994 0.258512 12 6 0 -1.436423 0.809743 1.008318 13 6 0 -3.058005 -0.467612 -0.480734 14 6 0 -0.817060 -2.549920 -0.934213 15 6 0 0.478254 -1.405636 0.870529 16 6 0 -3.986878 -0.904016 0.469160 17 6 0 -3.548272 -0.266468 -1.777159 18 6 0 2.663828 -0.995030 1.065028 19 6 0 -5.327195 -1.132327 0.191432 20 6 0 -4.886043 -0.481824 -2.108327 21 6 0 -3.098644 2.706267 1.366378 22 6 0 2.423525 -1.376947 2.363740 23 6 0 -5.753538 -0.911332 -1.112611 24 6 0 3.958287 -0.571922 0.500201 25 6 0 -2.620999 3.804832 -0.356608 26 6 0 5.141449 -0.594360 1.261514 27 6 0 4.024948 -0.131325 -0.833911 28 6 0 6.350339 -0.188689 0.714276 29 6 0 5.229277 0.276282 -1.392296 30 6 0 6.403544 0.251185 -0.620688 31 6 0 7.648676 0.670251 -1.189752 32 1 0 -1.535272 -2.019422 1.026485 33 1 0 -0.376971 1.023141 1.163579 34 1 0 -1.864318 0.423973 1.932571 35 1 0 -0.165975 -2.147781 -1.711292 36 1 0 -1.809381 -2.719918 -1.358805 37 1 0 -0.415351 -3.512128 -0.605538 38 1 0 -1.066920 1.224742 -1.353725 39 1 0 -2.850971 0.060776 -2.538577 40 1 0 -6.007412 -1.468697 0.964110 41 1 0 -5.253132 -0.322682 -3.115590 42 1 0 -3.519734 2.338847 2.291407 43 1 0 3.112704 -1.438324 3.192789 44 1 0 -2.623642 4.572582 -1.117820 45 1 0 5.124485 -0.935321 2.290826 46 1 0 3.117041 -0.112302 -1.424357 47 1 0 7.255004 -0.211649 1.311742 48 1 0 5.267222 0.614956 -2.421882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463807 0.000000 3 F 8.794680 4.697042 0.000000 4 O 4.668648 4.289489 6.325463 0.000000 5 N 5.155634 3.660242 6.246025 2.952355 0.000000 6 N 2.575441 5.343470 8.759402 3.148504 4.814873 7 N 6.016593 4.798462 6.617041 2.801328 1.362676 8 N 7.243436 5.049716 6.482351 4.817480 2.198617 9 N 9.385266 12.879665 15.859251 9.579669 11.082034 10 C 3.912029 2.904924 5.695173 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743174 2.978670 6.412850 2.421378 1.458243 13 C 5.064386 2.381493 4.152692 2.433209 2.950442 14 C 3.921306 4.103217 6.412847 2.838922 5.066010 15 C 1.767060 4.157599 7.872738 3.048642 4.335276 16 C 5.267586 1.361999 3.602135 3.753325 3.516750 17 C 6.308911 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278457 10.026637 4.437274 5.686004 19 C 6.570199 2.343426 2.353921 4.888325 4.560272 20 C 7.450208 4.123954 2.364019 4.155527 4.698409 21 C 6.043786 3.880710 6.165812 4.230474 1.347388 22 C 1.724365 6.036136 10.202290 5.190743 5.932485 23 C 7.535918 3.602001 1.348764 5.014716 5.039214 24 C 3.998643 7.657017 11.188024 5.226929 6.624425 25 C 7.160291 5.445777 6.711462 4.050450 2.100844 26 C 4.724799 8.747150 12.493585 6.596294 7.748640 27 C 4.999353 8.089004 11.135789 4.943849 6.700459 28 C 6.102536 10.023931 13.601477 7.517609 8.760555 29 C 6.319482 9.453209 12.360371 6.112377 7.845022 30 C 6.795677 10.348912 13.548206 7.315966 8.810296 31 C 8.223337 11.741043 14.810939 8.540917 10.043701 32 H 2.778627 2.341791 6.096657 3.316047 4.137062 33 H 3.341902 3.897983 7.469360 2.612433 2.077573 34 H 3.490548 2.316421 6.362790 3.368111 2.063723 35 H 4.398465 4.964133 6.967431 2.554002 5.232807 36 H 4.789704 3.913720 5.479514 3.127872 5.219426 37 H 3.803969 4.607050 7.098182 3.867517 5.975321 38 H 5.274527 4.630903 6.429506 0.978330 2.458614 39 H 6.525629 4.507063 4.507869 2.342911 3.883091 40 H 6.964470 2.577776 2.617160 5.859938 5.262516 41 H 8.406657 5.207530 2.604388 4.775193 5.490167 42 H 5.950911 3.507531 6.178947 4.903517 2.135913 43 H 2.456336 6.849906 11.162552 6.238468 6.766748 44 H 8.093207 6.449540 7.221748 4.647961 3.142443 45 H 4.454133 8.719387 12.727608 7.093145 7.995543 46 H 4.932212 7.476025 10.218745 4.019498 6.054232 47 H 6.799630 10.878238 14.591809 8.554917 9.662030 48 H 7.142312 9.931011 12.481884 6.263235 8.147804 6 7 8 9 10 6 N 0.000000 7 N 5.098554 0.000000 8 N 6.970450 2.262725 0.000000 9 N 7.635691 10.674240 12.650191 0.000000 10 C 3.247232 3.008718 4.535003 10.416190 0.000000 11 C 2.506286 4.490573 5.986008 10.082959 1.572324 12 C 3.586759 2.448053 3.626056 10.444391 1.555467 13 C 4.697327 3.474570 4.468198 11.870345 1.542534 14 C 3.052483 5.432122 7.084473 10.150856 2.571616 15 C 1.299551 4.923638 6.532228 8.897730 2.578491 16 C 5.542696 4.367734 4.759610 12.967203 2.584976 17 C 5.535674 3.760232 4.791135 12.277058 2.560810 18 C 1.384932 6.019300 7.781834 6.883251 4.474005 19 C 6.878147 5.297680 5.323378 14.271511 3.879441 20 C 6.873244 4.794415 5.348035 13.637183 3.858661 21 C 6.064834 2.209483 1.327574 12.259031 3.632190 22 C 2.321093 6.534601 8.004301 7.793691 4.859770 23 C 7.428953 5.449837 5.575264 14.552659 4.346410 24 C 2.463843 6.714896 8.607168 5.409100 5.579331 25 C 6.408369 1.327067 1.358938 11.695132 4.164697 26 C 3.757858 7.888428 9.665827 4.843252 6.870228 27 C 2.842625 6.515151 8.589724 4.844805 5.639286 28 C 4.895246 8.738289 10.580244 3.518584 7.969268 29 C 4.230822 7.516323 9.603155 3.519605 6.931654 30 C 5.091923 8.578092 10.557902 2.596063 8.003285 31 C 6.489618 9.704208 11.686806 1.164350 9.321746 32 H 3.335391 5.007078 6.147702 10.969635 2.149660 33 H 2.957928 2.747691 4.170655 9.466836 2.167434 34 H 4.075262 3.319155 3.931936 11.134909 2.198862 35 H 2.833046 5.338359 7.228894 9.375872 2.851616 36 H 4.089919 5.568710 7.053260 11.119646 2.787022 37 H 3.282581 6.432909 8.040890 10.195339 3.518847 38 H 3.801328 1.947138 4.085215 9.735305 1.947685 39 H 5.317707 3.599026 5.011917 11.585588 2.724557 40 H 7.604724 6.132480 5.880415 15.105310 4.740463 41 H 7.619031 5.367097 5.931092 14.054814 4.728655 42 H 6.418993 3.239035 2.154567 12.872240 4.037360 43 H 3.364248 7.402614 8.756307 7.762807 5.882140 44 H 7.112252 2.106055 2.154156 11.845761 5.001514 45 H 4.120761 8.301473 9.920871 5.643159 7.162953 46 H 2.462671 5.782467 7.942903 5.661711 4.860420 47 H 5.860907 9.682789 11.445751 3.501050 8.947050 48 H 4.858202 7.650276 9.798900 3.502963 7.255058 11 12 13 14 15 11 C 0.000000 12 C 2.561743 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092488 0.000000 15 C 1.512492 2.931361 3.900119 2.498863 0.000000 16 C 3.172698 3.119692 1.398411 3.837473 4.511110 17 C 3.593322 3.657460 1.400549 3.658446 4.951854 18 C 3.694516 4.480232 5.950371 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859832 5.851419 20 C 4.768889 4.825090 2.447648 4.712980 6.205053 21 C 4.944835 2.547153 3.672463 6.174613 5.472459 22 C 3.934287 4.638748 6.242202 4.770088 2.452464 23 C 5.093241 5.108613 2.803936 5.204384 6.558385 24 C 4.961558 5.591966 7.085299 5.364136 3.597618 25 C 5.687403 3.498113 4.296529 6.631040 6.185483 26 C 6.196924 6.730826 8.383468 6.644491 4.749361 27 C 5.242608 5.840033 7.099721 5.413381 4.136184 28 C 7.390586 7.856016 9.488033 7.724282 5.998896 29 C 6.607680 7.104864 8.370386 6.689951 5.524622 30 C 7.574717 8.026876 9.489845 7.751232 6.330707 31 C 8.951730 9.348262 10.790295 9.061097 7.743967 32 H 1.093170 2.830950 2.645476 2.154435 2.110768 33 H 2.803131 1.091826 3.480525 4.166674 2.591571 34 H 2.784945 1.089108 2.836170 4.261366 3.156429 35 H 2.175691 4.213938 3.563857 1.090633 2.762537 36 H 2.180685 4.266248 2.720836 1.092648 3.454061 37 H 2.170869 4.725007 4.033395 1.093271 2.722979 38 H 3.238850 2.426521 2.755103 3.806112 3.775414 39 H 3.787134 3.891319 2.134660 3.677841 4.985590 40 H 5.163068 5.107562 3.433475 5.631379 6.486648 41 H 5.653771 5.732039 3.432499 5.421967 7.064751 42 H 5.135830 2.885249 3.971672 6.450513 5.658971 43 H 4.968224 5.524516 7.246703 5.806103 3.512021 44 H 6.536660 4.482065 5.098834 7.350339 7.022420 45 H 6.384864 6.909095 8.651788 6.950522 4.881179 46 H 4.590368 5.244245 6.256825 4.653962 3.728593 47 H 8.329754 8.756496 10.470752 8.698853 6.895261 48 H 7.068117 7.532800 8.616810 7.017698 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824670 4.349844 6.855399 4.591485 5.043044 22 C 6.701220 7.351364 1.374866 8.053100 8.615706 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850356 1.474339 9.307501 9.221426 25 C 4.971998 4.410587 7.279362 5.656799 5.155032 26 C 9.167882 9.211530 2.517489 10.536934 10.579181 27 C 8.153796 7.632931 2.490904 9.461285 9.008481 28 C 10.364836 10.207634 3.789931 11.727259 11.589188 29 C 9.476056 8.802730 3.773090 10.767148 10.168929 30 C 10.511095 10.032149 4.287210 11.839927 11.410746 31 C 11.858180 11.251406 5.718908 13.173086 12.621023 32 H 2.750475 3.871103 4.322418 3.982830 4.839310 33 H 4.150612 4.513112 3.650915 5.485967 5.770790 34 H 2.900067 4.132131 4.823930 4.176740 5.126417 35 H 4.571720 3.870867 4.128507 5.593720 5.021164 36 H 3.373492 3.036145 5.372132 4.159170 3.877718 37 H 4.551157 4.660708 4.313689 5.515871 5.606086 38 H 4.047304 2.925766 4.969531 5.108153 4.250586 39 H 3.356723 1.083086 6.671859 3.874033 2.149662 40 H 2.155551 3.873923 8.684754 1.082992 3.416323 41 H 3.846009 2.168203 8.978188 3.405497 1.083817 42 H 3.748995 4.831325 7.131282 4.441380 5.401911 43 H 7.622841 8.392987 2.219316 8.962905 9.643478 44 H 5.862597 4.970521 7.982511 6.447428 5.625530 45 H 9.291737 9.602738 2.749724 10.662264 10.943896 46 H 7.394449 6.676423 2.679860 8.657733 8.040752 47 H 11.294655 11.236329 4.664060 12.665484 12.616453 48 H 9.813448 8.882877 4.639856 11.050977 10.217144 21 22 23 24 25 21 C 0.000000 22 C 6.939865 0.000000 23 C 5.126488 8.897537 0.000000 24 C 7.829244 2.544865 9.850681 0.000000 25 C 2.098493 7.726470 5.711965 7.948402 0.000000 26 C 8.877177 3.035532 11.155164 1.407115 9.067899 27 C 7.977391 3.786965 9.813505 1.406565 7.738847 28 C 9.904004 4.421827 12.262282 2.431996 9.878253 29 C 9.103262 4.971239 11.050380 2.432367 8.668918 30 C 10.013363 5.234327 12.222442 2.813037 9.702603 31 C 11.233168 6.642329 13.495433 4.244751 10.769677 32 H 4.989169 4.227658 4.857712 5.705385 6.083887 33 H 3.206486 3.878606 6.150667 4.666771 3.883868 34 H 2.655749 4.670633 5.116856 6.078340 4.152483 35 H 6.452472 4.889333 5.753963 4.937972 6.579963 36 H 6.207439 5.794687 4.346029 6.429291 6.650975 37 H 7.053861 4.629775 5.959657 5.384810 7.646224 38 H 3.704293 5.724643 5.156097 5.649580 3.172738 39 H 4.723202 7.343028 3.376873 7.483346 4.339565 40 H 5.104222 8.546817 2.165151 10.016715 6.404858 41 H 5.822747 9.490289 2.146821 9.898803 5.619294 42 H 1.080736 7.009614 5.209691 8.222031 3.157344 43 H 7.687279 1.079842 9.870382 2.952235 8.541911 44 H 3.143247 8.543539 6.314237 8.509155 1.081153 45 H 9.040775 2.737798 11.398042 2.167583 9.458883 46 H 7.373417 4.053389 8.911947 2.150086 7.029162 47 H 10.757103 5.080139 13.251008 3.414197 10.791244 48 H 9.418716 5.912400 11.202719 3.414756 8.755837 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794211 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831152 6.159710 8.101352 7.541875 8.419835 33 H 5.751422 4.969873 6.850335 6.206473 7.053715 34 H 7.111124 6.530331 8.327075 7.835537 8.654856 35 H 6.278490 4.732835 7.223833 5.923393 7.078349 36 H 7.726454 6.404351 8.791235 7.649905 8.764953 37 H 6.548074 5.585537 7.652562 6.843454 7.788458 38 H 6.977998 5.294926 7.828802 6.367351 7.569213 39 H 8.874045 7.086681 9.762550 8.163995 9.453073 40 H 11.187047 10.279576 12.426377 11.612958 12.629387 41 H 11.281850 9.556434 12.219916 10.639990 11.934485 42 H 9.202200 8.531799 10.309904 9.714373 10.550359 43 H 2.925389 4.330675 4.264609 5.333175 5.312878 44 H 9.625755 8.149301 10.322723 8.955550 10.020564 45 H 1.084447 3.408720 2.132061 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371004 3.258473 0.000000 34 H 10.015319 2.626680 1.778357 0.000000 35 H 8.323586 3.063800 4.285341 4.772424 0.000000 36 H 10.048715 2.501087 4.735473 4.551947 1.775492 37 H 9.102864 2.479091 4.868255 4.902489 1.773787 38 H 8.734756 4.050846 2.617917 3.475172 3.509055 39 H 10.603461 4.332200 4.555522 4.593100 3.573700 40 H 13.989388 4.506355 6.160432 4.656753 6.460753 41 H 13.082485 5.818780 6.625667 6.125805 5.584103 42 H 11.816771 4.953043 3.588878 2.556543 6.884703 43 H 6.650398 5.160836 4.728037 5.461414 5.941639 44 H 10.988808 7.016917 4.780256 5.205038 7.180225 45 H 4.589534 6.864852 5.947459 7.128772 6.743588 46 H 4.604688 5.593545 4.493857 6.030795 3.873460 47 H 2.681454 8.978773 7.732639 9.162504 8.243681 48 H 2.681888 8.068774 6.699183 8.358026 6.136553 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195158 4.736510 2.437525 0.000000 40 H 4.958322 6.157155 6.085675 4.956938 0.000000 41 H 4.548896 6.314828 4.798234 2.500072 4.304213 42 H 6.468420 7.229343 4.532606 5.381970 4.737896 43 H 6.825423 5.583469 6.725471 8.406026 9.388528 44 H 7.341775 8.396519 3.699604 4.735676 7.230588 45 H 8.036360 6.761556 7.502141 9.376740 11.223360 46 H 5.574368 4.970620 4.392972 6.073599 9.528915 47 H 9.776825 8.567582 8.855640 10.818036 13.326392 48 H 7.894924 7.254210 6.452454 8.137923 11.955080 41 42 43 44 45 41 H 0.000000 42 H 6.270886 0.000000 43 H 10.536959 7.685620 0.000000 44 H 5.904990 4.173174 9.360449 0.000000 45 H 11.717491 9.243522 2.261374 10.098977 0.000000 46 H 8.541915 7.991359 4.803789 7.416033 4.302299 47 H 13.269026 11.115744 4.711870 11.241855 2.453858 48 H 10.584812 10.119165 6.354717 8.923515 4.963200 46 47 48 46 H 0.000000 47 H 4.961738 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691317 0.0621619 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375352442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1643 1000. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2318 1079. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000002337 -0.000001863 2 9 0.000000305 -0.000002360 -0.000000658 3 9 -0.000000236 0.000000549 -0.000000147 4 8 -0.000000056 0.000001229 0.000000398 5 7 -0.000000279 -0.000000740 0.000003052 6 7 -0.000000126 0.000000250 -0.000000915 7 7 -0.000000654 -0.000000085 0.000002528 8 7 -0.000000238 -0.000001433 0.000004691 9 7 -0.000000491 0.000002880 0.000000038 10 6 -0.000000037 -0.000000122 0.000000343 11 6 0.000000165 -0.000000234 -0.000001423 12 6 0.000000299 -0.000001223 0.000001132 13 6 -0.000000191 0.000000131 -0.000000350 14 6 0.000000212 0.000000773 -0.000002710 15 6 0.000000742 -0.000001318 -0.000001749 16 6 0.000000223 -0.000001106 -0.000000040 17 6 -0.000000268 0.000001436 0.000000324 18 6 0.000000271 -0.000000826 -0.000001361 19 6 0.000000060 -0.000000919 -0.000000368 20 6 -0.000000340 0.000001569 0.000000315 21 6 -0.000000301 -0.000002188 0.000003321 22 6 0.000000518 -0.000002521 -0.000001647 23 6 0.000000265 0.000000486 -0.000000085 24 6 0.000000219 -0.000000017 -0.000001116 25 6 -0.000000373 0.000000290 0.000004979 26 6 0.000000451 -0.000000617 -0.000001313 27 6 -0.000000145 0.000001492 -0.000000838 28 6 -0.000000114 -0.000000013 -0.000000989 29 6 -0.000000139 0.000002141 -0.000000121 30 6 -0.000000069 0.000001539 -0.000000624 31 6 -0.000000301 0.000002278 -0.000000358 32 1 0.000000496 -0.000001319 -0.000001822 33 1 0.000000009 -0.000001257 0.000001312 34 1 0.000000136 -0.000002425 0.000000769 35 1 -0.000000006 0.000001842 -0.000002104 36 1 0.000000122 0.000001235 -0.000002565 37 1 0.000000313 0.000000605 -0.000003589 38 1 -0.000000302 0.000001369 0.000001698 39 1 -0.000000328 0.000002296 0.000000657 40 1 0.000000349 -0.000001860 -0.000000585 41 1 -0.000000461 0.000002634 0.000000507 42 1 -0.000000070 -0.000002886 0.000003091 43 1 0.000000753 -0.000002993 -0.000001962 44 1 -0.000000772 0.000000831 0.000005369 45 1 0.000000401 -0.000001844 -0.000001605 46 1 -0.000000178 0.000001948 -0.000000445 47 1 0.000000245 -0.000000471 -0.000001142 48 1 -0.000000471 0.000003310 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005369 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000089 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 DE= -2.55D-11 DEPred=-2.38D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00072 0.00240 0.00331 0.00384 0.00528 Eigenvalues --- 0.00734 0.00965 0.01325 0.01422 0.01480 Eigenvalues --- 0.01745 0.01791 0.01886 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02111 0.02120 0.02130 Eigenvalues --- 0.02133 0.02148 0.02162 0.02170 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02268 0.02391 Eigenvalues --- 0.02446 0.02560 0.02949 0.03775 0.04641 Eigenvalues --- 0.04771 0.04903 0.05412 0.05513 0.05619 Eigenvalues --- 0.05748 0.05835 0.05954 0.06544 0.07277 Eigenvalues --- 0.07976 0.08237 0.08298 0.09430 0.12558 Eigenvalues --- 0.14187 0.15232 0.15563 0.15977 0.15996 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16029 0.16077 0.16133 0.16206 0.17163 Eigenvalues --- 0.18096 0.18982 0.19593 0.20309 0.21971 Eigenvalues --- 0.22375 0.22726 0.22996 0.23859 0.23946 Eigenvalues --- 0.24060 0.24410 0.24839 0.24951 0.24994 Eigenvalues --- 0.25194 0.25466 0.25762 0.26006 0.26501 Eigenvalues --- 0.26752 0.28296 0.28605 0.29368 0.30464 Eigenvalues --- 0.31150 0.31725 0.33062 0.34379 0.34427 Eigenvalues --- 0.34548 0.34660 0.34699 0.34834 0.35057 Eigenvalues --- 0.35185 0.35435 0.35469 0.35484 0.35534 Eigenvalues --- 0.35629 0.35678 0.35696 0.35933 0.36085 Eigenvalues --- 0.36163 0.40722 0.41168 0.41218 0.41734 Eigenvalues --- 0.41997 0.42706 0.44030 0.44418 0.45026 Eigenvalues --- 0.45690 0.46144 0.46434 0.46769 0.47157 Eigenvalues --- 0.47176 0.48168 0.48871 0.49501 0.50566 Eigenvalues --- 0.51320 0.53181 0.53775 0.55049 0.59525 Eigenvalues --- 0.62835 0.63682 1.25514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.14362789D-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: 0.49282 0.50718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 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0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D86 -3.13866 0.00000 0.00001 0.00000 0.00001 -3.13865 D87 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D88 0.00050 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07706 0.00000 0.00005 -0.00000 0.00005 -3.07701 D90 0.06519 0.00000 0.00005 -0.00000 0.00005 0.06524 D91 0.06707 0.00000 0.00006 -0.00000 0.00005 0.06712 D92 -3.07387 0.00000 0.00006 -0.00000 0.00006 -3.07382 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 -0.00000 0.00000 0.00000 0.00175 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 -0.00000 -0.00000 -0.00000 3.13825 D101 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00001 0.00000 0.00001 0.00815 D103 0.00267 -0.00000 0.00000 -0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00001 -0.00000 0.00001 -3.13408 D105 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D108 3.14140 0.00000 -0.00000 0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 0.00000 -0.00000 -0.00152 D110 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 -0.00001 0.00000 -0.00001 3.13532 D112 -0.00391 -0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D120 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.870858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785105 2.573008 2 9 0 -3.575941 -1.125956 1.748581 3 9 0 -7.051388 -1.125024 -1.411082 4 8 0 -0.882151 0.266442 -1.285302 5 7 0 -2.115590 2.064143 0.705501 6 7 0 1.549896 -1.023392 0.242604 7 7 0 -1.794347 2.768368 -0.415996 8 7 0 -3.442152 3.817347 0.726064 9 7 0 8.661460 1.011305 -1.651981 10 6 0 -1.571929 -0.220246 -0.149370 11 6 0 -0.893978 -1.578997 0.258525 12 6 0 -1.436424 0.809746 1.008313 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817066 -2.549933 -0.934191 15 6 0 0.478253 -1.405638 0.870539 16 6 0 -3.986880 -0.904012 0.469163 17 6 0 -3.548268 -0.266482 -1.777160 18 6 0 2.663828 -0.995033 1.065033 19 6 0 -5.327197 -1.132321 0.191434 20 6 0 -4.886038 -0.481837 -2.108330 21 6 0 -3.098636 2.706279 1.366359 22 6 0 2.423529 -1.376954 2.363744 23 6 0 -5.753537 -0.911335 -1.112613 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620984 3.804830 -0.356635 26 6 0 5.141460 -0.594421 1.261493 27 6 0 4.024929 -0.131258 -0.833888 28 6 0 6.350347 -0.188743 0.714255 29 6 0 5.229256 0.276358 -1.392273 30 6 0 6.403536 0.251200 -0.620687 31 6 0 7.648665 0.670274 -1.189752 32 1 0 -1.535274 -2.019418 1.026503 33 1 0 -0.376971 1.023142 1.163578 34 1 0 -1.864324 0.423982 1.932567 35 1 0 -0.165979 -2.147803 -1.711273 36 1 0 -1.809388 -2.719929 -1.358782 37 1 0 -0.415362 -3.512141 -0.605509 38 1 0 -1.066911 1.224728 -1.353729 39 1 0 -2.850963 0.060754 -2.538579 40 1 0 -6.007417 -1.468685 0.964113 41 1 0 -5.253125 -0.322702 -3.115595 42 1 0 -3.519729 2.338869 2.291389 43 1 0 3.112712 -1.438328 3.192791 44 1 0 -2.623623 4.572576 -1.117852 45 1 0 5.124508 -0.935440 2.290786 46 1 0 3.117012 -0.112188 -1.424317 47 1 0 7.255023 -0.211752 1.311703 48 1 0 5.267189 0.615085 -2.421842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463820 0.000000 3 F 8.794688 4.697042 0.000000 4 O 4.668650 4.289490 6.325464 0.000000 5 N 5.155648 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343472 8.759400 3.148495 4.814866 7 N 6.016603 4.798461 6.617037 2.801326 1.362676 8 N 7.243449 5.049721 6.482362 4.817482 2.198617 9 N 9.385265 12.879661 15.859241 9.579654 11.082012 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868409 12 C 3.743186 2.978669 6.412849 2.421378 1.458243 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412843 2.838923 5.066009 15 C 1.767061 4.157604 7.872740 3.048640 4.335278 16 C 5.267595 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437269 5.686005 19 C 6.570208 2.343426 2.353921 4.888326 4.560271 20 C 7.450214 4.123955 2.364019 4.155528 4.698408 21 C 6.043801 3.880714 6.165818 4.230475 1.347388 22 C 1.724365 6.036147 10.202296 5.190743 5.932497 23 C 7.535926 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657020 11.188022 5.226920 6.624419 25 C 7.160302 5.445780 6.711468 4.050451 2.100844 26 C 4.724799 8.747163 12.493588 6.596297 7.748668 27 C 4.999353 8.088992 11.135777 4.943822 6.700409 28 C 6.102536 10.023941 13.601477 7.517609 8.760574 29 C 6.319481 9.453197 12.360358 6.112351 7.844972 30 C 6.795677 10.348910 13.548199 7.315953 8.810280 31 C 8.223336 11.741040 14.810930 8.540903 10.043681 32 H 2.778626 2.341793 6.096662 3.316047 4.137061 33 H 3.341912 3.897981 7.469359 2.612435 2.077573 34 H 3.490566 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967428 2.554004 5.232807 36 H 4.789701 3.913715 5.479510 3.127872 5.219423 37 H 3.803961 4.607046 7.098177 3.867519 5.975321 38 H 5.274529 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964481 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950929 3.507536 6.178953 4.903519 2.135913 43 H 2.456337 6.849920 11.162559 6.238468 6.766761 44 H 8.093217 6.449543 7.221754 4.647962 3.142443 45 H 4.454132 8.719410 12.727617 7.093158 7.995602 46 H 4.932211 7.476003 10.218726 4.019451 6.054144 47 H 6.799630 10.878254 14.591814 8.554923 9.662068 48 H 7.142311 9.930991 12.481865 6.263198 8.147727 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674212 12.650154 0.000000 10 C 3.247227 3.008716 4.535006 10.416180 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586755 2.448054 3.626055 10.444378 1.555467 13 C 4.697323 3.474568 4.468205 11.870335 1.542534 14 C 3.052488 5.432120 7.084475 10.150866 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967196 2.584976 17 C 5.535669 3.760229 4.791144 12.277045 2.560811 18 C 1.384932 6.019298 7.781831 6.883251 4.474003 19 C 6.878146 5.297677 5.323387 14.271504 3.879441 20 C 6.873239 4.794412 5.348045 13.637170 3.858662 21 C 6.064827 2.209483 1.327574 12.259004 3.632192 22 C 2.321093 6.534610 8.004310 7.793690 4.859774 23 C 7.428950 5.449833 5.575273 14.552649 4.346410 24 C 2.463842 6.714888 8.607157 5.409099 5.579327 25 C 6.408358 1.327067 1.358938 11.695094 4.164699 26 C 3.757856 7.888456 9.665856 4.843251 6.870236 27 C 2.842627 6.515093 8.589659 4.844805 5.639265 28 C 4.895245 8.738307 10.580262 3.518583 7.969272 29 C 4.230823 7.516264 9.603087 3.519605 6.931634 30 C 5.091923 8.578071 10.557875 2.596063 8.003277 31 C 6.489618 9.704183 11.686772 1.164350 9.321737 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957924 2.747693 4.170651 9.466823 2.167434 34 H 4.075262 3.319155 3.931936 11.134902 2.198860 35 H 2.833048 5.338358 7.228897 9.375881 2.851616 36 H 4.089922 5.568705 7.053261 11.119655 2.787020 37 H 3.282591 6.432908 8.040892 10.195359 3.518846 38 H 3.801316 1.947134 4.085216 9.735281 1.947685 39 H 5.317699 3.599023 5.011925 11.585572 2.724557 40 H 7.604724 6.132477 5.880424 15.105304 4.740463 41 H 7.619027 5.367094 5.931103 14.054800 4.728656 42 H 6.418989 3.239036 2.154567 12.872216 4.037363 43 H 3.364248 7.402625 8.756318 7.762803 5.882145 44 H 7.112240 2.106055 2.154156 11.845718 5.001516 45 H 4.120757 8.301531 9.920938 5.643160 7.162970 46 H 2.462676 5.782366 7.942797 5.661711 4.860384 47 H 5.860905 9.682828 11.445793 3.501050 8.947061 48 H 4.858204 7.650185 9.798797 3.502963 7.255029 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511113 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480235 5.950371 4.304792 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472462 22 C 3.934287 4.638759 6.242207 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591964 7.085296 5.364139 3.597618 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196922 6.730850 8.383474 6.644478 4.749359 27 C 5.242610 5.839997 7.099704 5.413406 4.136185 28 C 7.390584 7.856032 9.488036 7.724274 5.998895 29 C 6.607682 7.104830 8.370369 6.689975 5.524623 30 C 7.574717 8.026866 9.489838 7.751240 6.330706 31 C 8.951730 9.348250 10.790286 9.061107 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787132 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486651 41 H 5.653772 5.732039 3.432499 5.421965 7.064751 42 H 5.135833 2.885249 3.971678 6.450515 5.658976 43 H 4.968225 5.524528 7.246709 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022420 45 H 6.384859 6.909142 8.651803 6.950494 4.881175 46 H 4.590373 5.244180 6.256796 4.654008 3.728595 47 H 8.329751 8.756526 10.470760 8.698837 6.895259 48 H 7.068121 7.532747 8.616785 7.017735 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855400 4.591491 5.043050 22 C 6.701228 7.351367 1.374866 8.053107 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850351 1.474339 9.307500 9.221421 25 C 4.972002 4.410593 7.279358 5.656804 5.155039 26 C 9.167891 9.211532 2.517488 10.536942 10.579182 27 C 8.153783 7.632913 2.490905 9.461273 9.008465 28 C 10.364841 10.207632 3.789930 11.727264 11.589186 29 C 9.476042 8.802712 3.773090 10.767135 10.168912 30 C 10.511090 10.032139 4.287210 11.839923 11.410736 31 C 11.858174 11.251394 5.718908 13.173080 12.621012 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513113 3.650918 5.485966 5.770791 34 H 2.900063 4.132128 4.823938 4.176735 5.126413 35 H 4.571718 3.870864 4.128505 5.593717 5.021161 36 H 3.373487 3.036140 5.372132 4.159165 3.877713 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925771 4.969523 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978186 3.405497 1.083817 42 H 3.749002 4.831332 7.131285 4.441387 5.401918 43 H 7.622850 8.392990 2.219315 8.962915 9.643482 44 H 5.862601 4.970527 7.982505 6.447433 5.625536 45 H 9.291754 9.602746 2.749722 10.662279 10.943903 46 H 7.394425 6.676395 2.679860 8.657713 8.040729 47 H 11.294666 11.236332 4.664060 12.665493 12.616455 48 H 9.813427 8.882851 4.639856 11.050957 10.217120 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829238 2.544865 9.850678 0.000000 25 C 2.098493 7.726478 5.711971 7.948390 0.000000 26 C 8.877207 3.035533 11.155168 1.407115 9.067926 27 C 7.977336 3.786963 9.813491 1.406565 7.738780 28 C 9.904023 4.421827 12.262283 2.431996 9.878269 29 C 9.103206 4.971237 11.050365 2.432367 8.668848 30 C 10.013343 5.234326 12.222434 2.813037 9.702575 31 C 11.233143 6.642328 13.495424 4.244750 10.769643 32 H 4.989170 4.227658 4.857716 5.705385 6.083888 33 H 3.206483 3.878617 6.150667 4.666770 3.883867 34 H 2.655749 4.670650 5.116851 6.078344 4.152483 35 H 6.452474 4.889327 5.753960 4.937973 6.579965 36 H 6.207439 5.794685 4.346024 6.429293 6.650975 37 H 7.053862 4.629772 5.959652 5.384819 7.646226 38 H 3.704293 5.724642 5.156100 5.649566 3.172738 39 H 4.723207 7.343027 3.376873 7.483337 4.339571 40 H 5.104226 8.546826 2.165152 10.016716 6.404862 41 H 5.822753 9.490291 2.146821 9.898797 5.619301 42 H 1.080736 7.009629 5.209698 8.222028 3.157344 43 H 7.687293 1.079842 9.870389 2.952233 8.541920 44 H 3.143247 8.543545 6.314243 8.509140 1.081153 45 H 9.040841 2.737799 11.398051 2.167582 9.458946 46 H 7.373324 4.053388 8.911926 2.150086 7.029052 47 H 10.757145 5.080140 13.251013 3.414197 10.791283 48 H 9.418630 5.912398 11.202698 3.414756 8.755731 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751450 4.969833 6.850355 6.206436 7.053706 34 H 7.111152 6.530304 8.327096 7.835511 8.654852 35 H 6.278474 4.732860 7.223822 5.923417 7.078355 36 H 7.726442 6.404373 8.791226 7.649926 8.764959 37 H 6.548057 5.585581 7.652553 6.843496 7.788474 38 H 6.978005 5.294881 7.828804 6.367308 7.569192 39 H 8.874043 7.086659 9.762545 8.163973 9.453059 40 H 11.187056 10.279566 12.426383 11.612947 12.629384 41 H 11.281850 9.556418 12.219912 10.639973 11.934474 42 H 9.202232 8.531750 10.309926 9.714322 10.550343 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625781 8.149229 10.322738 8.955474 10.020532 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370993 3.258470 0.000000 34 H 10.015313 2.626676 1.778357 0.000000 35 H 8.323593 3.063800 4.285345 4.772423 0.000000 36 H 10.048722 2.501088 4.735473 4.551942 1.775492 37 H 9.102883 2.479090 4.868258 4.902487 1.773788 38 H 8.734733 4.050846 2.617917 3.475170 3.509057 39 H 10.603445 4.332201 4.555523 4.593097 3.573696 40 H 13.989383 4.506358 6.160430 4.656749 6.460750 41 H 13.082472 5.818784 6.625669 6.125802 5.584100 42 H 11.816750 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728047 5.461433 5.941633 44 H 10.988769 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947514 7.128824 6.743556 46 H 4.604688 5.593550 4.493784 6.030742 3.873512 47 H 2.681454 8.978770 7.732674 9.162539 8.243661 48 H 2.681888 8.068778 6.699126 8.357982 6.136592 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195153 4.736507 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737902 43 H 6.825422 5.583465 6.725470 8.406026 9.388539 44 H 7.341775 8.396520 3.699605 4.735682 7.230592 45 H 8.036334 6.761514 7.502165 9.376744 11.223376 46 H 5.574408 4.970693 4.392896 6.073567 9.528897 47 H 9.776809 8.567560 8.855653 10.818036 13.326403 48 H 7.894957 7.254270 6.452390 8.137893 11.955062 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536962 7.685637 0.000000 44 H 5.904998 4.173174 9.360456 0.000000 45 H 11.717495 9.243589 2.261378 10.099040 0.000000 46 H 8.541893 7.991276 4.803784 7.415917 4.302299 47 H 13.269026 11.115788 4.711870 11.241894 2.453859 48 H 10.584788 10.119086 6.354712 8.923398 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376300110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3434 3237. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000002691 -0.000001853 2 9 0.000000409 -0.000002383 -0.000000525 3 9 0.000000052 0.000000589 -0.000000075 4 8 -0.000000188 0.000001173 0.000000470 5 7 -0.000000184 -0.000001314 0.000002879 6 7 0.000000214 -0.000000085 -0.000001156 7 7 -0.000000237 0.000000397 0.000002905 8 7 -0.000000116 -0.000001548 0.000004577 9 7 -0.000000416 0.000002894 -0.000000035 10 6 0.000000121 -0.000000057 0.000000038 11 6 0.000000257 -0.000000456 -0.000001470 12 6 0.000000115 -0.000001451 0.000001160 13 6 0.000000095 0.000000142 0.000000103 14 6 0.000000204 0.000000881 -0.000002535 15 6 0.000000371 -0.000000847 -0.000001538 16 6 -0.000000017 -0.000001104 -0.000000203 17 6 -0.000000387 0.000001449 0.000000092 18 6 0.000000243 -0.000000777 -0.000001440 19 6 0.000000118 -0.000000909 -0.000000461 20 6 -0.000000310 0.000001576 0.000000351 21 6 -0.000000529 -0.000001376 0.000003402 22 6 0.000000527 -0.000002229 -0.000001766 23 6 -0.000000045 0.000000419 -0.000000065 24 6 0.000000124 -0.000000027 -0.000001082 25 6 -0.000000897 0.000000157 0.000004893 26 6 0.000000167 -0.000000687 -0.000001287 27 6 -0.000000141 0.000001379 -0.000000551 28 6 0.000000104 0.000000026 -0.000000877 29 6 -0.000000367 0.000002157 -0.000000403 30 6 -0.000000184 0.000001487 -0.000000538 31 6 -0.000000060 0.000002354 -0.000000367 32 1 0.000000382 -0.000001330 -0.000001834 33 1 0.000000075 -0.000001290 0.000001256 34 1 0.000000170 -0.000002352 0.000000864 35 1 0.000000029 0.000001812 -0.000002181 36 1 0.000000137 0.000001206 -0.000002571 37 1 0.000000362 0.000000593 -0.000003613 38 1 -0.000000407 0.000001350 0.000001609 39 1 -0.000000335 0.000002355 0.000000570 40 1 0.000000349 -0.000001843 -0.000000627 41 1 -0.000000393 0.000002642 0.000000527 42 1 0.000000043 -0.000002988 0.000003106 43 1 0.000000645 -0.000003034 -0.000001884 44 1 -0.000000734 0.000000756 0.000005419 45 1 0.000000446 -0.000001778 -0.000001638 46 1 -0.000000174 0.000001916 -0.000000468 47 1 0.000000237 -0.000000440 -0.000001156 48 1 -0.000000417 0.000003280 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005419 RMS 0.000001479 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 0.000000063 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 36 DE= 1.36D-11 DEPred=-2.87D-11 R=-4.75D-01 Trust test=-4.75D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00064 0.00238 0.00330 0.00336 0.00544 Eigenvalues --- 0.00737 0.00964 0.01327 0.01447 0.01487 Eigenvalues --- 0.01743 0.01801 0.01897 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02113 0.02119 0.02130 Eigenvalues --- 0.02135 0.02149 0.02162 0.02173 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02268 0.02392 Eigenvalues --- 0.02446 0.02562 0.02955 0.03774 0.04508 Eigenvalues --- 0.04795 0.04924 0.05393 0.05514 0.05619 Eigenvalues --- 0.05693 0.05833 0.06056 0.06546 0.07286 Eigenvalues --- 0.07968 0.08280 0.08305 0.09432 0.12630 Eigenvalues --- 0.14251 0.15208 0.15652 0.15977 0.15996 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16020 Eigenvalues --- 0.16026 0.16080 0.16139 0.16222 0.17175 Eigenvalues --- 0.18086 0.19040 0.19461 0.20151 0.21976 Eigenvalues --- 0.22373 0.22721 0.23122 0.23879 0.23961 Eigenvalues --- 0.24094 0.24403 0.24864 0.24955 0.24996 Eigenvalues --- 0.25176 0.25462 0.25765 0.26012 0.26486 Eigenvalues --- 0.26808 0.28325 0.28633 0.29423 0.30551 Eigenvalues --- 0.31191 0.31747 0.32803 0.34424 0.34439 Eigenvalues --- 0.34549 0.34654 0.34714 0.34824 0.35048 Eigenvalues --- 0.35195 0.35435 0.35469 0.35515 0.35535 Eigenvalues --- 0.35634 0.35682 0.35693 0.35945 0.36075 Eigenvalues --- 0.36147 0.40847 0.41124 0.41429 0.41752 Eigenvalues --- 0.41995 0.42780 0.44028 0.44667 0.45184 Eigenvalues --- 0.45700 0.46147 0.46435 0.46783 0.47149 Eigenvalues --- 0.47197 0.48098 0.49125 0.49538 0.51107 Eigenvalues --- 0.51492 0.53279 0.53873 0.55041 0.59427 Eigenvalues --- 0.62827 0.63933 1.25703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.74619616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.57402 0.42598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 0.00000 -0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 -0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R30 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 -0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 -0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 -0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 -0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 0.00000 2.65566 R50 2.04945 0.00000 -0.00000 0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 -0.00000 0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 -0.00000 0.00000 2.27564 A6 1.96313 0.00000 -0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 -0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 -0.00000 0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 -0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 -0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A16 1.97917 -0.00000 -0.00000 0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 0.00000 1.86936 A21 1.95464 0.00000 0.00000 -0.00000 0.00000 1.95464 A22 1.88950 -0.00000 -0.00000 0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 -0.00000 0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 -0.00000 0.00000 1.94211 A26 1.90688 0.00000 -0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 -0.00000 0.00000 2.14605 A28 2.10954 -0.00000 -0.00000 0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 -0.00000 0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89586 0.00000 -0.00000 0.00000 -0.00000 1.89586 A35 1.88977 0.00000 -0.00000 0.00000 0.00000 1.88977 A36 1.97862 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.083413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785101 2.573006 2 9 0 -3.575942 -1.125962 1.748577 3 9 0 -7.051387 -1.125023 -1.411087 4 8 0 -0.882151 0.266449 -1.285300 5 7 0 -2.115594 2.064142 0.705509 6 7 0 1.549897 -1.023392 0.242602 7 7 0 -1.794351 2.768372 -0.415985 8 7 0 -3.442160 3.817343 0.726078 9 7 0 8.661465 1.011290 -1.651985 10 6 0 -1.571930 -0.220244 -0.149370 11 6 0 -0.893977 -1.578995 0.258522 12 6 0 -1.436426 0.809745 1.008317 13 6 0 -3.058004 -0.467615 -0.480735 14 6 0 -0.817064 -2.549928 -0.934198 15 6 0 0.478254 -1.405636 0.870536 16 6 0 -3.986880 -0.904014 0.469160 17 6 0 -3.548267 -0.266476 -1.777161 18 6 0 2.663828 -0.995031 1.065031 19 6 0 -5.327197 -1.132324 0.191430 20 6 0 -4.886037 -0.481832 -2.108332 21 6 0 -3.098643 2.706274 1.366368 22 6 0 2.423529 -1.376951 2.363742 23 6 0 -5.753536 -0.911334 -1.112616 24 6 0 3.958286 -0.571921 0.500201 25 6 0 -2.620991 3.804832 -0.356621 26 6 0 5.141456 -0.594394 1.261501 27 6 0 4.024937 -0.131288 -0.833899 28 6 0 6.350344 -0.188720 0.714262 29 6 0 5.229265 0.276324 -1.392284 30 6 0 6.403539 0.251193 -0.620690 31 6 0 7.648670 0.670263 -1.189755 32 1 0 -1.535272 -2.019419 1.026499 33 1 0 -0.376974 1.023142 1.163583 34 1 0 -1.864325 0.423977 1.932570 35 1 0 -0.165977 -2.147795 -1.711278 36 1 0 -1.809386 -2.719924 -1.358789 37 1 0 -0.415359 -3.512136 -0.605518 38 1 0 -1.066913 1.224735 -1.353724 39 1 0 -2.850963 0.060764 -2.538578 40 1 0 -6.007416 -1.468691 0.964107 41 1 0 -5.253124 -0.322693 -3.115596 42 1 0 -3.519735 2.338859 2.291397 43 1 0 3.112711 -1.438326 3.192789 44 1 0 -2.623631 4.572580 -1.117835 45 1 0 5.124499 -0.935387 2.290803 46 1 0 3.117024 -0.112239 -1.424335 47 1 0 7.255016 -0.211707 1.311717 48 1 0 5.267202 0.615027 -2.421861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463819 0.000000 3 F 8.794688 4.697042 0.000000 4 O 4.668647 4.289490 6.325463 0.000000 5 N 5.155642 3.660242 6.246023 2.952355 0.000000 6 N 2.575441 5.343473 8.759401 3.148497 4.814870 7 N 6.016598 4.798461 6.617037 2.801327 1.362676 8 N 7.243443 5.049720 6.482359 4.817482 2.198617 9 N 9.385265 12.879666 15.859243 9.579658 11.082025 10 C 3.912032 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868410 12 C 3.743181 2.978670 6.412849 2.421378 1.458244 13 C 5.064392 2.381493 4.152692 2.433210 2.950441 14 C 3.921304 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157604 7.872740 3.048640 4.335278 16 C 5.267594 1.361998 3.602135 3.753326 3.516749 17 C 6.308915 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278464 10.026638 4.437269 5.686006 19 C 6.570208 2.343426 2.353921 4.888326 4.560270 20 C 7.450213 4.123955 2.364018 4.155528 4.698408 21 C 6.043795 3.880712 6.165815 4.230475 1.347388 22 C 1.724365 6.036147 10.202295 5.190741 5.932494 23 C 7.535925 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657022 11.188022 5.226922 6.624424 25 C 7.160297 5.445780 6.711466 4.050452 2.100844 26 C 4.724799 8.747161 12.493587 6.596293 7.748658 27 C 4.999353 8.089000 11.135780 4.943832 6.700433 28 C 6.102536 10.023940 13.601476 7.517607 8.760568 29 C 6.319482 9.453205 12.360361 6.112360 7.844997 30 C 6.795677 10.348914 13.548200 7.315957 8.810290 31 C 8.223336 11.741044 14.810932 8.540907 10.043693 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341906 3.897982 7.469359 2.612434 2.077573 34 H 3.490560 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967427 2.554004 5.232808 36 H 4.789703 3.913714 5.479509 3.127873 5.219423 37 H 3.803965 4.607046 7.098177 3.867519 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883091 40 H 6.964480 2.577775 2.617161 5.859939 5.262515 41 H 8.406661 5.207530 2.604387 4.775194 5.490166 42 H 5.950923 3.507534 6.178951 4.903519 2.135913 43 H 2.456337 6.849919 11.162559 6.238467 6.766758 44 H 8.093212 6.449542 7.221752 4.647963 3.142443 45 H 4.454132 8.719403 12.727614 7.093149 7.995578 46 H 4.932212 7.476014 10.218732 4.019470 6.054185 47 H 6.799630 10.878251 14.591812 8.554918 9.662055 48 H 7.142311 9.931002 12.481870 6.263212 8.147764 6 7 8 9 10 6 N 0.000000 7 N 5.098549 0.000000 8 N 6.970445 2.262725 0.000000 9 N 7.635691 10.674227 12.650172 0.000000 10 C 3.247228 3.008717 4.535006 10.416184 0.000000 11 C 2.506286 4.490572 5.986010 10.082960 1.572323 12 C 3.586758 2.448054 3.626056 10.444387 1.555467 13 C 4.697324 3.474568 4.468203 11.870339 1.542534 14 C 3.052487 5.432122 7.084475 10.150862 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759615 12.967200 2.584977 17 C 5.535670 3.760229 4.791142 12.277048 2.560811 18 C 1.384932 6.019300 7.781833 6.883251 4.474004 19 C 6.878147 5.297677 5.323384 14.271507 3.879441 20 C 6.873240 4.794412 5.348043 13.637173 3.858662 21 C 6.064831 2.209483 1.327574 12.259019 3.632192 22 C 2.321093 6.534607 8.004308 7.793690 4.859773 23 C 7.428951 5.449833 5.575271 14.552651 4.346410 24 C 2.463842 6.714893 8.607164 5.409099 5.579329 25 C 6.408363 1.327067 1.358938 11.695112 4.164699 26 C 3.757857 7.888445 9.665845 4.843252 6.870232 27 C 2.842626 6.515120 8.589689 4.844805 5.639274 28 C 4.895245 8.738301 10.580256 3.518583 7.969270 29 C 4.230822 7.516292 9.603119 3.519605 6.931642 30 C 5.091923 8.578082 10.557888 2.596063 8.003281 31 C 6.489618 9.704196 11.686789 1.164350 9.321741 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957928 2.747693 4.170652 9.466833 2.167435 34 H 4.075265 3.319156 3.931936 11.134910 2.198860 35 H 2.833047 5.338359 7.228897 9.375877 2.851616 36 H 4.089921 5.568707 7.053260 11.119651 2.787020 37 H 3.282588 6.432909 8.040891 10.195352 3.518846 38 H 3.801319 1.947135 4.085216 9.735289 1.947684 39 H 5.317700 3.599024 5.011924 11.585575 2.724557 40 H 7.604726 6.132477 5.880421 15.105308 4.740463 41 H 7.619027 5.367094 5.931100 14.054802 4.728656 42 H 6.418993 3.239036 2.154567 12.872231 4.037362 43 H 3.364248 7.402622 8.756315 7.762804 5.882143 44 H 7.112245 2.106055 2.154156 11.845737 5.001516 45 H 4.120758 8.301507 9.920910 5.643160 7.162962 46 H 2.462674 5.782412 7.942845 5.661711 4.860400 47 H 5.860906 9.682813 11.445776 3.501050 8.947056 48 H 4.858203 7.650227 9.798844 3.502963 7.255041 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400549 3.658444 4.951854 18 C 3.694516 4.480236 5.950372 4.304792 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672467 6.174614 5.472462 22 C 3.934287 4.638757 6.242206 4.770087 2.452464 23 C 5.093242 5.108612 2.803936 5.204381 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597618 25 C 5.687405 3.498113 4.296532 6.631042 6.185484 26 C 6.196923 6.730842 8.383472 6.644484 4.749360 27 C 5.242609 5.840016 7.099711 5.413396 4.136185 28 C 7.390585 7.856028 9.488035 7.724277 5.998895 29 C 6.607681 7.104848 8.370376 6.689965 5.524622 30 C 7.574717 8.026873 9.489840 7.751237 6.330706 31 C 8.951730 9.348259 10.790289 9.061103 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156434 35 H 2.175690 4.213939 3.563855 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775411 39 H 3.787133 3.891318 2.134660 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653772 5.732038 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971676 6.450514 5.658976 43 H 4.968225 5.524526 7.246708 5.806101 3.512021 44 H 6.536661 4.482066 5.098838 7.350342 7.022420 45 H 6.384861 6.909124 8.651797 6.950507 4.881177 46 H 4.590371 5.244211 6.256808 4.653989 3.728595 47 H 8.329752 8.756516 10.470757 8.698844 6.895260 48 H 7.068119 7.532773 8.616795 7.017719 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824673 4.349848 6.855402 4.591489 5.043048 22 C 6.701228 7.351366 1.374866 8.053107 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850352 1.474339 9.307501 9.221422 25 C 4.972001 4.410592 7.279360 5.656803 5.155037 26 C 9.167888 9.211530 2.517488 10.536940 10.579181 27 C 8.153789 7.632918 2.490905 9.461278 9.008470 28 C 10.364840 10.207631 3.789930 11.727263 11.589185 29 C 9.476049 8.802717 3.773090 10.767141 10.168917 30 C 10.511093 10.032141 4.287210 11.839925 11.410738 31 C 11.858177 11.251397 5.718908 13.173082 12.621014 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150612 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823938 4.176736 5.126414 35 H 4.571717 3.870864 4.128505 5.593717 5.021161 36 H 3.373486 3.036141 5.372132 4.159164 3.877713 37 H 4.551153 4.660705 4.313693 5.515866 5.606082 38 H 4.047306 2.925770 4.969524 5.108155 4.250590 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978186 3.405497 1.083817 42 H 3.748999 4.831330 7.131287 4.441384 5.401915 43 H 7.622850 8.392989 2.219315 8.962915 9.643482 44 H 5.862600 4.970526 7.982507 6.447432 5.625535 45 H 9.291749 9.602742 2.749723 10.662275 10.943900 46 H 7.394436 6.676405 2.679860 8.657721 8.040736 47 H 11.294663 11.236329 4.664060 12.665491 12.616453 48 H 9.813436 8.882860 4.639856 11.050965 10.217127 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126491 8.897542 0.000000 24 C 7.829243 2.544865 9.850679 0.000000 25 C 2.098493 7.726475 5.711969 7.948396 0.000000 26 C 8.877197 3.035532 11.155166 1.407115 9.067915 27 C 7.977363 3.786964 9.813495 1.406565 7.738810 28 C 9.904018 4.421827 12.262282 2.431996 9.878263 29 C 9.103234 4.971238 11.050369 2.432367 8.668880 30 C 10.013355 5.234326 12.222436 2.813037 9.702588 31 C 11.233158 6.642328 13.495426 4.244750 10.769659 32 H 4.989169 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878614 6.150667 4.666774 3.883867 34 H 2.655749 4.670647 5.116852 6.078346 4.152483 35 H 6.452474 4.889329 5.753959 4.937972 6.579966 36 H 6.207438 5.794686 4.346024 6.429292 6.650976 37 H 7.053862 4.629774 5.959652 5.384816 7.646226 38 H 3.704293 5.724640 5.156099 5.649570 3.172739 39 H 4.723206 7.343026 3.376873 7.483338 4.339570 40 H 5.104224 8.546826 2.165152 10.016717 6.404861 41 H 5.822751 9.490290 2.146821 9.898797 5.619300 42 H 1.080736 7.009627 5.209696 8.222033 3.157343 43 H 7.687290 1.079842 9.870389 2.952234 8.541917 44 H 3.143247 8.543543 6.314242 8.509146 1.081153 45 H 9.040815 2.737798 11.398048 2.167582 9.458918 46 H 7.373367 4.053389 8.911933 2.150086 7.029101 47 H 10.757130 5.080139 13.251011 3.414197 10.791267 48 H 9.418671 5.912399 11.202704 3.414756 8.755779 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541877 8.419836 33 H 5.751441 4.969855 6.850350 6.206457 7.053715 34 H 7.111145 6.530320 8.327092 7.835527 8.654858 35 H 6.278480 4.732849 7.223826 5.923406 7.078352 36 H 7.726448 6.404363 8.791230 7.649916 8.764956 37 H 6.548066 5.585563 7.652558 6.843479 7.788469 38 H 6.977999 5.294898 7.828800 6.367325 7.569199 39 H 8.874041 7.086665 9.762544 8.163978 9.453062 40 H 11.187054 10.279571 12.426382 11.612952 12.629386 41 H 11.281848 9.556422 12.219911 10.639977 11.934475 42 H 9.202222 8.531775 10.309921 9.714349 10.550355 43 H 2.925389 4.330673 4.264608 5.333172 5.312876 44 H 9.625769 8.149261 10.322731 8.955508 10.020546 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371002 3.258470 0.000000 34 H 10.015320 2.626675 1.778357 0.000000 35 H 8.323589 3.063800 4.285346 4.772424 0.000000 36 H 10.048719 2.501088 4.735473 4.551942 1.775492 37 H 9.102876 2.479090 4.868258 4.902487 1.773788 38 H 8.734741 4.050845 2.617916 3.475170 3.509058 39 H 10.603448 4.332202 4.555523 4.593097 3.573697 40 H 13.989386 4.506359 6.160431 4.656749 6.460749 41 H 13.082473 5.818784 6.625669 6.125802 5.584100 42 H 11.816764 4.953044 3.588876 2.556543 6.884705 43 H 6.650396 5.160836 4.728044 5.461430 5.941635 44 H 10.988786 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864848 5.947492 7.128805 6.743569 46 H 4.604688 5.593548 4.493821 6.030769 3.873489 47 H 2.681454 8.978771 7.732662 9.162529 8.243669 48 H 2.681888 8.068776 6.699156 8.358006 6.136575 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195154 4.736507 2.437528 0.000000 40 H 4.958315 6.157150 6.085676 4.956938 0.000000 41 H 4.548892 6.314825 4.798238 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381973 4.737899 43 H 6.825423 5.583467 6.725469 8.406025 9.388539 44 H 7.341776 8.396521 3.699606 4.735681 7.230591 45 H 8.036345 6.761533 7.502152 9.376739 11.223372 46 H 5.574390 4.970663 4.392927 6.073577 9.528905 47 H 9.776816 8.567571 8.855644 10.818032 13.326400 48 H 7.894943 7.254246 6.452416 8.137902 11.955070 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685634 0.000000 44 H 5.904996 4.173174 9.360454 0.000000 45 H 11.717492 9.243564 2.261375 10.099012 0.000000 46 H 8.541899 7.991315 4.803786 7.415969 4.302299 47 H 13.269024 11.115774 4.711870 11.241877 2.453859 48 H 10.584794 10.119124 6.354714 8.923450 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691312 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374607566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1650 1442. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000594 -0.000002657 -0.000001902 2 9 0.000000372 -0.000002361 -0.000000620 3 9 -0.000000136 0.000000557 -0.000000123 4 8 -0.000000240 0.000001271 0.000000507 5 7 -0.000000182 -0.000000977 0.000002585 6 7 0.000000104 -0.000000061 -0.000001187 7 7 -0.000000545 0.000000099 0.000003444 8 7 -0.000000520 -0.000001104 0.000004707 9 7 -0.000000395 0.000002907 -0.000000041 10 6 -0.000000050 -0.000000061 0.000000179 11 6 0.000000205 -0.000000372 -0.000001463 12 6 0.000000014 -0.000001215 0.000001171 13 6 -0.000000072 0.000000083 -0.000000033 14 6 0.000000193 0.000000887 -0.000002543 15 6 0.000000347 -0.000000912 -0.000001552 16 6 0.000000270 -0.000001032 -0.000000320 17 6 -0.000000199 0.000001421 0.000000385 18 6 0.000000283 -0.000000819 -0.000001329 19 6 0.000000136 -0.000000932 -0.000000345 20 6 -0.000000222 0.000001615 0.000000265 21 6 -0.000000006 -0.000002132 0.000003435 22 6 0.000000490 -0.000002263 -0.000001712 23 6 0.000000013 0.000000432 -0.000000040 24 6 0.000000130 -0.000000019 -0.000001098 25 6 -0.000000430 -0.000000020 0.000004493 26 6 0.000000312 -0.000000683 -0.000001271 27 6 -0.000000122 0.000001432 -0.000000645 28 6 0.000000095 0.000000048 -0.000001002 29 6 -0.000000241 0.000002180 -0.000000335 30 6 -0.000000135 0.000001501 -0.000000531 31 6 -0.000000265 0.000002282 -0.000000287 32 1 0.000000428 -0.000001327 -0.000001857 33 1 -0.000000018 -0.000001314 0.000001263 34 1 0.000000219 -0.000002339 0.000000799 35 1 0.000000027 0.000001802 -0.000002184 36 1 0.000000162 0.000001212 -0.000002562 37 1 0.000000368 0.000000577 -0.000003619 38 1 -0.000000327 0.000001300 0.000001545 39 1 -0.000000391 0.000002327 0.000000591 40 1 0.000000321 -0.000001851 -0.000000606 41 1 -0.000000425 0.000002638 0.000000497 42 1 -0.000000025 -0.000002931 0.000003143 43 1 0.000000646 -0.000003024 -0.000001906 44 1 -0.000000792 0.000000879 0.000005376 45 1 0.000000441 -0.000001817 -0.000001643 46 1 -0.000000192 0.000001947 -0.000000462 47 1 0.000000206 -0.000000480 -0.000001169 48 1 -0.000000445 0.000003307 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005376 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000031 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 37 DE= -3.18D-12 DEPred=-1.08D-11 R= 2.94D-01 Trust test= 2.94D-01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00072 0.00240 0.00323 0.00373 0.00529 Eigenvalues --- 0.00735 0.00965 0.01324 0.01424 0.01481 Eigenvalues --- 0.01744 0.01790 0.01885 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02111 0.02120 0.02130 Eigenvalues --- 0.02133 0.02149 0.02162 0.02170 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02269 0.02391 Eigenvalues --- 0.02446 0.02560 0.02949 0.03775 0.04629 Eigenvalues --- 0.04771 0.04905 0.05406 0.05512 0.05619 Eigenvalues --- 0.05746 0.05836 0.05944 0.06538 0.07280 Eigenvalues --- 0.07978 0.08214 0.08298 0.09428 0.12580 Eigenvalues --- 0.14135 0.15218 0.15583 0.15974 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16034 0.16076 0.16136 0.16211 0.17135 Eigenvalues --- 0.18125 0.18988 0.19601 0.20277 0.21971 Eigenvalues --- 0.22385 0.22728 0.23007 0.23865 0.23953 Eigenvalues --- 0.24050 0.24407 0.24854 0.24949 0.24994 Eigenvalues --- 0.25179 0.25466 0.25761 0.26006 0.26482 Eigenvalues --- 0.26749 0.28338 0.28657 0.29410 0.30462 Eigenvalues --- 0.31193 0.31722 0.33123 0.34379 0.34427 Eigenvalues --- 0.34548 0.34666 0.34701 0.34835 0.35051 Eigenvalues --- 0.35188 0.35435 0.35472 0.35482 0.35534 Eigenvalues --- 0.35631 0.35682 0.35696 0.35938 0.36084 Eigenvalues --- 0.36207 0.40759 0.41159 0.41219 0.41753 Eigenvalues --- 0.41986 0.42727 0.44034 0.44481 0.45105 Eigenvalues --- 0.45696 0.46142 0.46426 0.46774 0.47169 Eigenvalues --- 0.47177 0.48146 0.48990 0.49524 0.50457 Eigenvalues --- 0.51324 0.53160 0.53785 0.55047 0.59590 Eigenvalues --- 0.62850 0.63755 1.25515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.51770246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.55248 0.44752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 -0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 0.00000 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-3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13895 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 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=-3.626941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785100 2.573008 2 9 0 -3.575943 -1.125960 1.748578 3 9 0 -7.051386 -1.125024 -1.411088 4 8 0 -0.882150 0.266447 -1.285300 5 7 0 -2.115593 2.064142 0.705507 6 7 0 1.549897 -1.023392 0.242603 7 7 0 -1.794349 2.768371 -0.415988 8 7 0 -3.442158 3.817345 0.726073 9 7 0 8.661463 1.011293 -1.651985 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578995 0.258524 12 6 0 -1.436426 0.809745 1.008317 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817065 -2.549930 -0.934194 15 6 0 0.478254 -1.405636 0.870538 16 6 0 -3.986880 -0.904014 0.469160 17 6 0 -3.548266 -0.266478 -1.777161 18 6 0 2.663828 -0.995031 1.065032 19 6 0 -5.327197 -1.132324 0.191430 20 6 0 -4.886036 -0.481834 -2.108332 21 6 0 -3.098642 2.706276 1.366365 22 6 0 2.423529 -1.376950 2.363744 23 6 0 -5.753536 -0.911335 -1.112617 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620988 3.804831 -0.356625 26 6 0 5.141458 -0.594406 1.261497 27 6 0 4.024934 -0.131276 -0.833895 28 6 0 6.350346 -0.188730 0.714258 29 6 0 5.229261 0.276337 -1.392280 30 6 0 6.403538 0.251195 -0.620690 31 6 0 7.648668 0.670265 -1.189755 32 1 0 -1.535272 -2.019418 1.026502 33 1 0 -0.376974 1.023143 1.163583 34 1 0 -1.864326 0.423979 1.932569 35 1 0 -0.165978 -2.147798 -1.711275 36 1 0 -1.809386 -2.719926 -1.358785 37 1 0 -0.415360 -3.512137 -0.605513 38 1 0 -1.066911 1.224733 -1.353724 39 1 0 -2.850962 0.060761 -2.538578 40 1 0 -6.007417 -1.468690 0.964107 41 1 0 -5.253123 -0.322696 -3.115597 42 1 0 -3.519736 2.338862 2.291394 43 1 0 3.112712 -1.438323 3.192791 44 1 0 -2.623628 4.572579 -1.117840 45 1 0 5.124504 -0.935409 2.290795 46 1 0 3.117019 -0.112218 -1.424327 47 1 0 7.255020 -0.211727 1.311710 48 1 0 5.267197 0.615050 -2.421854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463820 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668647 4.289491 6.325463 0.000000 5 N 5.155643 3.660242 6.246023 2.952355 0.000000 6 N 2.575441 5.343474 8.759401 3.148496 4.814869 7 N 6.016599 4.798462 6.617037 2.801327 1.362676 8 N 7.243445 5.049721 6.482360 4.817482 2.198617 9 N 9.385265 12.879666 15.859241 9.579656 11.082022 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743182 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381494 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267595 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278465 10.026638 4.437268 5.686007 19 C 6.570209 2.343426 2.353921 4.888326 4.560271 20 C 7.450214 4.123955 2.364018 4.155528 4.698408 21 C 6.043797 3.880713 6.165816 4.230475 1.347388 22 C 1.724365 6.036148 10.202296 5.190741 5.932495 23 C 7.535926 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657023 11.188022 5.226921 6.624424 25 C 7.160297 5.445781 6.711467 4.050451 2.100844 26 C 4.724799 8.747164 12.493587 6.596294 7.748664 27 C 4.999353 8.088998 11.135778 4.943827 6.700425 28 C 6.102536 10.023942 13.601476 7.517607 8.760573 29 C 6.319482 9.453203 12.360359 6.112356 7.844989 30 C 6.795677 10.348914 13.548199 7.315955 8.810288 31 C 8.223336 11.741044 14.810930 8.540905 10.043690 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341907 3.897982 7.469359 2.612435 2.077573 34 H 3.490563 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967426 2.554004 5.232808 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803965 4.607046 7.098177 3.867519 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406661 5.207530 2.604387 4.775194 5.490166 42 H 5.950925 3.507535 6.178951 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238466 6.766758 44 H 8.093212 6.449543 7.221753 4.647963 3.142443 45 H 4.454132 8.719408 12.727615 7.093152 7.995589 46 H 4.932211 7.476011 10.218729 4.019461 6.054169 47 H 6.799630 10.878254 14.591812 8.554919 9.662062 48 H 7.142311 9.930999 12.481866 6.263206 8.147751 6 7 8 9 10 6 N 0.000000 7 N 5.098548 0.000000 8 N 6.970444 2.262725 0.000000 9 N 7.635691 10.674222 12.650167 0.000000 10 C 3.247228 3.008717 4.535006 10.416183 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586758 2.448054 3.626056 10.444386 1.555467 13 C 4.697324 3.474569 4.468204 11.870337 1.542534 14 C 3.052487 5.432121 7.084475 10.150863 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967199 2.584977 17 C 5.535669 3.760229 4.791142 12.277046 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297677 5.323385 14.271506 3.879441 20 C 6.873240 4.794412 5.348043 13.637171 3.858662 21 C 6.064831 2.209483 1.327574 12.259016 3.632192 22 C 2.321093 6.534607 8.004308 7.793690 4.859773 23 C 7.428951 5.449833 5.575272 14.552650 4.346410 24 C 2.463842 6.714891 8.607162 5.409099 5.579328 25 C 6.408362 1.327067 1.358938 11.695107 4.164699 26 C 3.757856 7.888450 9.665852 4.843252 6.870234 27 C 2.842627 6.515109 8.589678 4.844806 5.639270 28 C 4.895245 8.738304 10.580260 3.518583 7.969272 29 C 4.230823 7.516281 9.603107 3.519605 6.931639 30 C 5.091923 8.578079 10.557885 2.596063 8.003280 31 C 6.489618 9.704192 11.686785 1.164350 9.321740 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957928 2.747693 4.170652 9.466832 2.167435 34 H 4.075266 3.319156 3.931936 11.134910 2.198860 35 H 2.833047 5.338359 7.228897 9.375878 2.851616 36 H 4.089921 5.568707 7.053260 11.119652 2.787020 37 H 3.282589 6.432909 8.040891 10.195354 3.518846 38 H 3.801317 1.947135 4.085216 9.735286 1.947684 39 H 5.317699 3.599023 5.011924 11.585572 2.724557 40 H 7.604726 6.132478 5.880423 15.105307 4.740463 41 H 7.619026 5.367094 5.931101 14.054799 4.728656 42 H 6.418993 3.239036 2.154567 12.872229 4.037363 43 H 3.364248 7.402622 8.756316 7.762803 5.882143 44 H 7.112243 2.106055 2.154156 11.845731 5.001516 45 H 4.120758 8.301517 9.920923 5.643160 7.162966 46 H 2.462675 5.782394 7.942826 5.661711 4.860394 47 H 5.860905 9.682820 11.445785 3.501050 8.947059 48 H 4.858203 7.650211 9.798826 3.502963 7.255037 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400549 3.658443 4.951854 18 C 3.694516 4.480236 5.950372 4.304792 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944836 2.547153 3.672467 6.174614 5.472463 22 C 3.934287 4.638758 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296533 6.631042 6.185483 26 C 6.196922 6.730847 8.383473 6.644481 4.749359 27 C 5.242609 5.840010 7.099708 5.413400 4.136185 28 C 7.390584 7.856032 9.488036 7.724275 5.998895 29 C 6.607682 7.104842 8.370373 6.689969 5.524622 30 C 7.574717 8.026872 9.489839 7.751238 6.330706 31 C 8.951730 9.348257 10.790288 9.061104 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421965 7.064751 42 H 5.135833 2.885249 3.971676 6.450514 5.658977 43 H 4.968225 5.524526 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022420 45 H 6.384860 6.909132 8.651799 6.950501 4.881176 46 H 4.590372 5.244200 6.256803 4.653996 3.728595 47 H 8.329752 8.756522 10.470759 8.698840 6.895260 48 H 7.068120 7.532764 8.616790 7.017725 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349848 6.855402 4.591489 5.043048 22 C 6.701229 7.351366 1.374866 8.053108 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221421 25 C 4.972002 4.410593 7.279360 5.656804 5.155038 26 C 9.167890 9.211530 2.517488 10.536942 10.579181 27 C 8.153787 7.632915 2.490905 9.461276 9.008467 28 C 10.364841 10.207631 3.789930 11.727264 11.589185 29 C 9.476046 8.802714 3.773090 10.767139 10.168913 30 C 10.511093 10.032140 4.287210 11.839924 11.410736 31 C 11.858176 11.251395 5.718908 13.173082 12.621012 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150612 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925770 4.969522 5.108155 4.250590 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749000 4.831330 7.131288 4.441385 5.401916 43 H 7.622851 8.392989 2.219315 8.962916 9.643482 44 H 5.862601 4.970526 7.982506 6.447433 5.625536 45 H 9.291752 9.602743 2.749722 10.662277 10.943901 46 H 7.394431 6.676400 2.679860 8.657717 8.040732 47 H 11.294665 11.236330 4.664060 12.665493 12.616453 48 H 9.813432 8.882855 4.639856 11.050961 10.217122 21 22 23 24 25 21 C 0.000000 22 C 6.939876 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829243 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711970 7.948394 0.000000 26 C 8.877203 3.035533 11.155167 1.407115 9.067920 27 C 7.977354 3.786964 9.813493 1.406565 7.738799 28 C 9.904023 4.421827 12.262282 2.431996 9.878267 29 C 9.103225 4.971238 11.050367 2.432367 8.668868 30 C 10.013353 5.234326 12.222435 2.813037 9.702584 31 C 11.233155 6.642328 13.495425 4.244750 10.769654 32 H 4.989169 4.227658 4.857718 5.705385 6.083888 33 H 3.206483 3.878614 6.150667 4.666774 3.883867 34 H 2.655749 4.670649 5.116852 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579966 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704293 5.724639 5.156100 5.649568 3.172739 39 H 4.723206 7.343026 3.376873 7.483336 4.339570 40 H 5.104225 8.546827 2.165152 10.016718 6.404862 41 H 5.822752 9.490290 2.146821 9.898796 5.619301 42 H 1.080736 7.009629 5.209696 8.222033 3.157343 43 H 7.687291 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543542 6.314243 8.509144 1.081153 45 H 9.040828 2.737799 11.398049 2.167582 9.458930 46 H 7.373351 4.053388 8.911930 2.150086 7.029082 47 H 10.757139 5.080140 13.251012 3.414197 10.791275 48 H 9.418656 5.912398 11.202700 3.414756 8.755760 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831150 6.159712 8.101351 7.541877 8.419836 33 H 5.751447 4.969848 6.850354 6.206451 7.053714 34 H 7.111150 6.530315 8.327096 7.835522 8.654858 35 H 6.278477 4.732853 7.223824 5.923410 7.078353 36 H 7.726445 6.404366 8.791228 7.649920 8.764957 37 H 6.548061 5.585570 7.652555 6.843485 7.788470 38 H 6.978001 5.294891 7.828801 6.367317 7.569196 39 H 8.874040 7.086661 9.762543 8.163974 9.453059 40 H 11.187056 10.279569 12.426384 11.612950 12.629386 41 H 11.281848 9.556419 12.219911 10.639973 11.934473 42 H 9.202229 8.531767 10.309926 9.714341 10.550353 43 H 2.925389 4.330672 4.264608 5.333171 5.312875 44 H 9.625774 8.149248 10.322734 8.955494 10.020541 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371001 3.258469 0.000000 34 H 10.015320 2.626675 1.778357 0.000000 35 H 8.323590 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551941 1.775492 37 H 9.102878 2.479090 4.868258 4.902487 1.773788 38 H 8.734738 4.050845 2.617917 3.475170 3.509058 39 H 10.603445 4.332202 4.555523 4.593097 3.573696 40 H 13.989386 4.506359 6.160431 4.656749 6.460749 41 H 13.082471 5.818785 6.625669 6.125802 5.584099 42 H 11.816762 4.953045 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728045 5.461432 5.941634 44 H 10.988780 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864847 5.947503 7.128815 6.743563 46 H 4.604688 5.593549 4.493808 6.030760 3.873498 47 H 2.681454 8.978771 7.732669 9.162536 8.243665 48 H 2.681888 8.068777 6.699146 8.357998 6.136581 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195154 4.736507 2.437528 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381973 4.737900 43 H 6.825423 5.583467 6.725468 8.406024 9.388541 44 H 7.341776 8.396521 3.699606 4.735681 7.230592 45 H 8.036340 6.761525 7.502157 9.376740 11.223375 46 H 5.574397 4.970675 4.392914 6.073571 9.528901 47 H 9.776812 8.567565 8.855647 10.818033 13.326403 48 H 7.894948 7.254255 6.452406 8.137896 11.955067 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685636 0.000000 44 H 5.904997 4.173174 9.360453 0.000000 45 H 11.717492 9.243577 2.261377 10.099023 0.000000 46 H 8.541895 7.991301 4.803785 7.415948 4.302299 47 H 13.269024 11.115783 4.711870 11.241885 2.453859 48 H 10.584789 10.119111 6.354713 8.923430 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374813135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3153. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2429 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2427 914. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000606 -0.000002669 -0.000001919 2 9 0.000000384 -0.000002366 -0.000000619 3 9 -0.000000104 0.000000561 -0.000000114 4 8 -0.000000240 0.000001263 0.000000511 5 7 -0.000000181 -0.000001010 0.000002579 6 7 0.000000117 -0.000000075 -0.000001224 7 7 -0.000000490 0.000000140 0.000003418 8 7 -0.000000486 -0.000001155 0.000004702 9 7 -0.000000334 0.000002927 -0.000000071 10 6 -0.000000029 -0.000000055 0.000000128 11 6 0.000000225 -0.000000400 -0.000001463 12 6 0.000000009 -0.000001247 0.000001171 13 6 -0.000000050 0.000000090 0.000000014 14 6 0.000000190 0.000000887 -0.000002529 15 6 0.000000305 -0.000000885 -0.000001512 16 6 0.000000235 -0.000001030 -0.000000323 17 6 -0.000000205 0.000001420 0.000000364 18 6 0.000000275 -0.000000812 -0.000001326 19 6 0.000000162 -0.000000932 -0.000000341 20 6 -0.000000226 0.000001616 0.000000266 21 6 -0.000000073 -0.000002029 0.000003450 22 6 0.000000494 -0.000002252 -0.000001707 23 6 -0.000000027 0.000000426 -0.000000047 24 6 0.000000133 -0.000000024 -0.000001092 25 6 -0.000000494 -0.000000009 0.000004524 26 6 0.000000323 -0.000000678 -0.000001267 27 6 -0.000000087 0.000001437 -0.000000662 28 6 0.000000127 0.000000093 -0.000001110 29 6 -0.000000145 0.000002179 -0.000000300 30 6 -0.000000084 0.000001517 -0.000000559 31 6 -0.000000487 0.000002207 -0.000000179 32 1 0.000000415 -0.000001323 -0.000001861 33 1 -0.000000002 -0.000001316 0.000001260 34 1 0.000000219 -0.000002339 0.000000808 35 1 0.000000030 0.000001801 -0.000002188 36 1 0.000000161 0.000001209 -0.000002564 37 1 0.000000369 0.000000581 -0.000003619 38 1 -0.000000349 0.000001293 0.000001565 39 1 -0.000000390 0.000002332 0.000000580 40 1 0.000000320 -0.000001849 -0.000000614 41 1 -0.000000420 0.000002641 0.000000497 42 1 -0.000000006 -0.000002936 0.000003126 43 1 0.000000642 -0.000003032 -0.000001895 44 1 -0.000000785 0.000000861 0.000005385 45 1 0.000000434 -0.000001802 -0.000001632 46 1 -0.000000205 0.000001931 -0.000000468 47 1 0.000000178 -0.000000467 -0.000001167 48 1 -0.000000453 0.000003282 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005385 RMS 0.000001477 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 0.000000022 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 38 DE= 7.28D-12 DEPred=-3.63D-12 R=-2.01D+00 Trust test=-2.01D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00072 0.00239 0.00337 0.00355 0.00538 Eigenvalues --- 0.00736 0.00964 0.01330 0.01433 0.01482 Eigenvalues --- 0.01744 0.01799 0.01891 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02112 0.02120 0.02130 Eigenvalues --- 0.02133 0.02149 0.02162 0.02171 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02269 0.02392 Eigenvalues --- 0.02446 0.02560 0.02957 0.03773 0.04589 Eigenvalues --- 0.04781 0.04913 0.05406 0.05513 0.05619 Eigenvalues --- 0.05739 0.05833 0.05997 0.06548 0.07284 Eigenvalues --- 0.07961 0.08228 0.08301 0.09430 0.12624 Eigenvalues --- 0.14147 0.15187 0.15645 0.15974 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16013 Eigenvalues --- 0.16033 0.16077 0.16143 0.16210 0.17142 Eigenvalues --- 0.18118 0.19027 0.19563 0.20131 0.21973 Eigenvalues --- 0.22379 0.22725 0.23074 0.23866 0.23960 Eigenvalues --- 0.24054 0.24410 0.24861 0.24944 0.24995 Eigenvalues --- 0.25179 0.25470 0.25763 0.26005 0.26463 Eigenvalues --- 0.26790 0.28338 0.28658 0.29418 0.30482 Eigenvalues --- 0.31209 0.31673 0.32694 0.34397 0.34428 Eigenvalues --- 0.34550 0.34650 0.34705 0.34820 0.35052 Eigenvalues --- 0.35188 0.35435 0.35473 0.35490 0.35534 Eigenvalues --- 0.35631 0.35683 0.35697 0.35944 0.36068 Eigenvalues --- 0.36135 0.40749 0.41186 0.41315 0.41742 Eigenvalues --- 0.41981 0.42760 0.44032 0.44473 0.45043 Eigenvalues --- 0.45698 0.46149 0.46440 0.46782 0.47165 Eigenvalues --- 0.47175 0.48150 0.49053 0.49582 0.50619 Eigenvalues --- 0.51320 0.53178 0.53833 0.55050 0.59311 Eigenvalues --- 0.62614 0.63912 1.25525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.79678926D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.18374117D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 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2.10436 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 -0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 0.00000 0.00000 0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D13 2.12956 0.00000 0.00000 0.00000 0.00000 2.12956 D14 -2.06334 0.00000 0.00000 0.00000 0.00000 -2.06334 D15 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D16 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 -0.00000 0.00000 -0.00000 -0.00000 -3.12414 D19 0.02357 -0.00000 0.00000 -0.00000 -0.00000 0.02357 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00500 0.00000 0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 0.00000 0.00000 0.00000 0.00000 -3.13435 D24 0.00611 -0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 0.00000 0.00000 -0.00000 -0.00000 -0.92236 D31 1.25291 -0.00000 0.00000 -0.00000 -0.00000 1.25291 D32 -2.98310 0.00000 0.00000 -0.00000 -0.00000 -2.98310 D33 -2.99005 0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 0.00000 -0.00000 -0.00000 1.23240 D36 1.17194 -0.00000 0.00000 -0.00000 -0.00000 1.17194 D37 -2.93598 -0.00000 0.00000 -0.00000 -0.00000 -2.93598 D38 -0.88880 -0.00000 0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03654 0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D43 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11043 D44 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 -0.00000 0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 -0.00000 0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 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0.00000 0.00000 -2.13021 D66 0.97162 -0.00000 0.00000 0.00000 0.00000 0.97162 D67 -0.07372 -0.00000 0.00000 0.00000 0.00000 -0.07372 D68 3.02812 -0.00000 0.00000 0.00000 0.00000 3.02812 D69 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D71 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D72 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 0.00000 0.00000 -3.12971 D77 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D78 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D79 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D81 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D82 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D87 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07702 0.00000 0.00000 0.00001 0.00001 -3.07701 D90 0.06523 0.00000 0.00000 0.00001 0.00001 0.06523 D91 0.06711 0.00000 0.00000 0.00001 0.00001 0.06712 D92 -3.07383 0.00000 0.00000 0.00001 0.00001 -3.07382 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D103 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.296620D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785100 2.573009 2 9 0 -3.575943 -1.125960 1.748579 3 9 0 -7.051386 -1.125025 -1.411088 4 8 0 -0.882150 0.266446 -1.285299 5 7 0 -2.115593 2.064143 0.705505 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794349 2.768370 -0.415990 8 7 0 -3.442157 3.817346 0.726070 9 7 0 8.661462 1.011295 -1.651985 10 6 0 -1.571930 -0.220245 -0.149368 11 6 0 -0.893977 -1.578996 0.258526 12 6 0 -1.436426 0.809746 1.008317 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549930 -0.934192 15 6 0 0.478254 -1.405636 0.870539 16 6 0 -3.986880 -0.904014 0.469161 17 6 0 -3.548266 -0.266480 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132324 0.191430 20 6 0 -4.886036 -0.481835 -2.108332 21 6 0 -3.098641 2.706277 1.366363 22 6 0 2.423530 -1.376950 2.363744 23 6 0 -5.753536 -0.911336 -1.112617 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620987 3.804831 -0.356628 26 6 0 5.141459 -0.594412 1.261495 27 6 0 4.024932 -0.131269 -0.833893 28 6 0 6.350346 -0.188736 0.714256 29 6 0 5.229259 0.276344 -1.392278 30 6 0 6.403537 0.251196 -0.620690 31 6 0 7.648667 0.670267 -1.189755 32 1 0 -1.535273 -2.019417 1.026503 33 1 0 -0.376975 1.023143 1.163583 34 1 0 -1.864328 0.423980 1.932569 35 1 0 -0.165978 -2.147799 -1.711274 36 1 0 -1.809387 -2.719927 -1.358783 37 1 0 -0.415360 -3.512138 -0.605511 38 1 0 -1.066911 1.224732 -1.353725 39 1 0 -2.850961 0.060759 -2.538578 40 1 0 -6.007417 -1.468689 0.964107 41 1 0 -5.253122 -0.322698 -3.115597 42 1 0 -3.519735 2.338865 2.291392 43 1 0 3.112712 -1.438323 3.192791 44 1 0 -2.623626 4.572578 -1.117844 45 1 0 5.124506 -0.935422 2.290791 46 1 0 3.117016 -0.112206 -1.424323 47 1 0 7.255022 -0.211738 1.311706 48 1 0 5.267193 0.615063 -2.421850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668647 4.289490 6.325464 0.000000 5 N 5.155644 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759400 3.148495 4.814869 7 N 6.016600 4.798462 6.617038 2.801326 1.362676 8 N 7.243446 5.049722 6.482362 4.817482 2.198617 9 N 9.385265 12.879665 15.859240 9.579655 11.082020 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743183 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103213 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278465 10.026638 4.437268 5.686007 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043798 3.880714 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190741 5.932496 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188022 5.226920 6.624423 25 C 7.160298 5.445781 6.711469 4.050451 2.100844 26 C 4.724799 8.747165 12.493588 6.596295 7.748667 27 C 4.999353 8.088997 11.135777 4.943824 6.700420 28 C 6.102536 10.023943 13.601477 7.517607 8.760575 29 C 6.319482 9.453202 12.360358 6.112354 7.844984 30 C 6.795677 10.348914 13.548198 7.315954 8.810287 31 C 8.223336 11.741044 14.810929 8.540904 10.043689 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341907 3.897981 7.469359 2.612435 2.077573 34 H 3.490564 2.316418 6.362785 3.368110 2.063723 35 H 4.398460 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913713 5.479508 3.127873 5.219422 37 H 3.803964 4.607045 7.098176 3.867519 5.975321 38 H 5.274526 4.630905 6.429510 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950927 3.507537 6.178953 4.903519 2.135913 43 H 2.456337 6.849922 11.162561 6.238466 6.766760 44 H 8.093213 6.449544 7.221755 4.647962 3.142443 45 H 4.454132 8.719410 12.727616 7.093153 7.995596 46 H 4.932211 7.476008 10.218727 4.019457 6.054161 47 H 6.799630 10.878256 14.591813 8.554920 9.662067 48 H 7.142311 9.930997 12.481865 6.263203 8.147743 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674220 12.650164 0.000000 10 C 3.247228 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586758 2.448054 3.626056 10.444385 1.555467 13 C 4.697324 3.474568 4.468205 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150863 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759618 12.967198 2.584977 17 C 5.535669 3.760229 4.791144 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323387 14.271505 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064831 2.209483 1.327574 12.259014 3.632192 22 C 2.321093 6.534608 8.004309 7.793690 4.859773 23 C 7.428950 5.449833 5.575274 14.552648 4.346410 24 C 2.463842 6.714891 8.607162 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695103 4.164699 26 C 3.757856 7.888453 9.665855 4.843251 6.870235 27 C 2.842627 6.515104 8.589672 4.844805 5.639269 28 C 4.895245 8.738306 10.580262 3.518583 7.969272 29 C 4.230823 7.516276 9.603101 3.519604 6.931638 30 C 5.091923 8.578077 10.557882 2.596063 8.003279 31 C 6.489617 9.704190 11.686782 1.164350 9.321739 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957928 2.747693 4.170651 9.466831 2.167435 34 H 4.075266 3.319155 3.931936 11.134910 2.198860 35 H 2.833047 5.338358 7.228897 9.375878 2.851616 36 H 4.089922 5.568706 7.053261 11.119652 2.787020 37 H 3.282589 6.432908 8.040892 10.195355 3.518846 38 H 3.801316 1.947134 4.085216 9.735283 1.947685 39 H 5.317698 3.599023 5.011925 11.585571 2.724557 40 H 7.604725 6.132478 5.880425 15.105306 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418993 3.239036 2.154567 12.872227 4.037363 43 H 3.364248 7.402622 8.756317 7.762803 5.882144 44 H 7.112242 2.106055 2.154156 11.845727 5.001516 45 H 4.120757 8.301523 9.920931 5.643160 7.162968 46 H 2.462675 5.782383 7.942815 5.661710 4.860390 47 H 5.860905 9.682824 11.445790 3.501050 8.947060 48 H 4.858204 7.650202 9.798816 3.502963 7.255034 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859827 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591968 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196922 6.730850 8.383474 6.644479 4.749359 27 C 5.242610 5.840007 7.099706 5.413402 4.136185 28 C 7.390584 7.856034 9.488036 7.724274 5.998895 29 C 6.607682 7.104839 8.370371 6.689971 5.524623 30 C 7.574717 8.026872 9.489839 7.751238 6.330706 31 C 8.951730 9.348257 10.790287 9.061104 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775409 39 H 3.787133 3.891318 2.134659 3.677838 4.985586 40 H 5.163069 5.107561 3.433475 5.631374 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384859 6.909138 8.651801 6.950498 4.881176 46 H 4.590372 5.244194 6.256800 4.654001 3.728595 47 H 8.329752 8.756526 10.470760 8.698838 6.895259 48 H 7.068120 7.532760 8.616788 7.017728 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591491 5.043050 22 C 6.701229 7.351366 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410593 7.279359 5.656805 5.155039 26 C 9.167891 9.211531 2.517488 10.536942 10.579181 27 C 8.153786 7.632913 2.490905 9.461275 9.008465 28 C 10.364842 10.207631 3.789930 11.727264 11.589185 29 C 9.476045 8.802712 3.773090 10.767137 10.168912 30 C 10.511092 10.032139 4.287210 11.839924 11.410735 31 C 11.858175 11.251393 5.718908 13.173081 12.621011 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650921 5.485966 5.770791 34 H 2.900062 4.132128 4.823941 4.176735 5.126413 35 H 4.571716 3.870863 4.128505 5.593715 5.021159 36 H 3.373484 3.036140 5.372132 4.159162 3.877712 37 H 4.551152 4.660704 4.313693 5.515865 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131289 4.441387 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643482 44 H 5.862602 4.970527 7.982505 6.447434 5.625537 45 H 9.291754 9.602744 2.749722 10.662279 10.943902 46 H 7.394429 6.676397 2.679860 8.657715 8.040730 47 H 11.294666 11.236330 4.664060 12.665494 12.616453 48 H 9.813430 8.882852 4.639856 11.050959 10.217120 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711971 7.948393 0.000000 26 C 8.877207 3.035533 11.155167 1.407115 9.067923 27 C 7.977348 3.786964 9.813492 1.406565 7.738792 28 C 9.904025 4.421827 12.262283 2.431996 9.878269 29 C 9.103219 4.971238 11.050366 2.432367 8.668861 30 C 10.013351 5.234326 12.222434 2.813037 9.702582 31 C 11.233153 6.642328 13.495423 4.244750 10.769651 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878615 6.150667 4.666775 3.883867 34 H 2.655749 4.670651 5.116851 6.078348 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346022 6.429292 6.650976 37 H 7.053862 4.629773 5.959651 5.384817 7.646226 38 H 3.704293 5.724639 5.156100 5.649566 3.172738 39 H 4.723206 7.343026 3.376873 7.483336 4.339570 40 H 5.104227 8.546828 2.165152 10.016718 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619301 42 H 1.080736 7.009630 5.209698 8.222033 3.157344 43 H 7.687293 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543543 6.314244 8.509142 1.081153 45 H 9.040835 2.737799 11.398050 2.167582 9.458937 46 H 7.373342 4.053388 8.911928 2.150086 7.029070 47 H 10.757144 5.080140 13.251013 3.414197 10.791279 48 H 9.418648 5.912398 11.202698 3.414756 8.755750 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101350 7.541877 8.419836 33 H 5.751450 4.969845 6.850357 6.206448 7.053714 34 H 7.111154 6.530313 8.327099 7.835520 8.654859 35 H 6.278476 4.732855 7.223822 5.923413 7.078353 36 H 7.726443 6.404369 8.791227 7.649922 8.764957 37 H 6.548059 5.585573 7.652553 6.843488 7.788471 38 H 6.978002 5.294886 7.828802 6.367313 7.569194 39 H 8.874040 7.086659 9.762543 8.163973 9.453058 40 H 11.187057 10.279568 12.426384 11.612949 12.629386 41 H 11.281848 9.556417 12.219910 10.639972 11.934472 42 H 9.202233 8.531762 10.309929 9.714336 10.550352 43 H 2.925389 4.330672 4.264608 5.333171 5.312875 44 H 9.625777 8.149241 10.322736 8.955487 10.020538 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371000 3.258469 0.000000 34 H 10.015320 2.626675 1.778357 0.000000 35 H 8.323590 3.063800 4.285347 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551941 1.775492 37 H 9.102878 2.479090 4.868258 4.902487 1.773788 38 H 8.734736 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332202 4.555523 4.593097 3.573695 40 H 13.989385 4.506359 6.160430 4.656748 6.460748 41 H 13.082470 5.818785 6.625669 6.125801 5.584098 42 H 11.816760 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728045 5.461434 5.941634 44 H 10.988776 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864847 5.947509 7.128821 6.743560 46 H 4.604688 5.593549 4.493801 6.030755 3.873504 47 H 2.681454 8.978770 7.732673 9.162540 8.243663 48 H 2.681888 8.068777 6.699141 8.357995 6.136585 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798240 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381974 4.737902 43 H 6.825423 5.583467 6.725467 8.406024 9.388542 44 H 7.341776 8.396521 3.699605 4.735682 7.230593 45 H 8.036337 6.761520 7.502159 9.376741 11.223376 46 H 5.574401 4.970681 4.392906 6.073569 9.528900 47 H 9.776810 8.567562 8.855649 10.818033 13.326404 48 H 7.894951 7.254260 6.452400 8.137894 11.955065 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904998 4.173174 9.360453 0.000000 45 H 11.717493 9.243585 2.261377 10.099030 0.000000 46 H 8.541893 7.991293 4.803785 7.415936 4.302299 47 H 13.269024 11.115788 4.711870 11.241889 2.453859 48 H 10.584787 10.119104 6.354713 8.923418 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375056421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2340 1696. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3105 1975. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000002687 -0.000001943 2 9 0.000000382 -0.000002369 -0.000000605 3 9 -0.000000091 0.000000565 -0.000000107 4 8 -0.000000255 0.000001277 0.000000514 5 7 -0.000000150 -0.000000986 0.000002474 6 7 0.000000159 -0.000000071 -0.000001281 7 7 -0.000000518 0.000000129 0.000003563 8 7 -0.000000527 -0.000001092 0.000004688 9 7 -0.000000312 0.000002933 -0.000000082 10 6 -0.000000035 -0.000000048 0.000000123 11 6 0.000000227 -0.000000401 -0.000001478 12 6 -0.000000031 -0.000001203 0.000001170 13 6 -0.000000045 0.000000087 -0.000000007 14 6 0.000000191 0.000000879 -0.000002527 15 6 0.000000263 -0.000000891 -0.000001444 16 6 0.000000236 -0.000001025 -0.000000338 17 6 -0.000000191 0.000001422 0.000000389 18 6 0.000000270 -0.000000832 -0.000001277 19 6 0.000000168 -0.000000934 -0.000000326 20 6 -0.000000223 0.000001614 0.000000266 21 6 -0.000000013 -0.000002110 0.000003478 22 6 0.000000482 -0.000002228 -0.000001710 23 6 -0.000000043 0.000000421 -0.000000065 24 6 0.000000115 -0.000000026 -0.000001094 25 6 -0.000000469 -0.000000025 0.000004448 26 6 0.000000359 -0.000000672 -0.000001245 27 6 -0.000000083 0.000001445 -0.000000704 28 6 0.000000138 0.000000131 -0.000001205 29 6 -0.000000070 0.000002174 -0.000000253 30 6 -0.000000045 0.000001526 -0.000000569 31 6 -0.000000589 0.000002173 -0.000000127 32 1 0.000000415 -0.000001325 -0.000001857 33 1 0.000000007 -0.000001331 0.000001256 34 1 0.000000228 -0.000002340 0.000000809 35 1 0.000000032 0.000001804 -0.000002188 36 1 0.000000162 0.000001207 -0.000002564 37 1 0.000000372 0.000000577 -0.000003618 38 1 -0.000000356 0.000001281 0.000001561 39 1 -0.000000395 0.000002337 0.000000574 40 1 0.000000314 -0.000001849 -0.000000619 41 1 -0.000000420 0.000002640 0.000000501 42 1 -0.000000019 -0.000002931 0.000003141 43 1 0.000000632 -0.000003032 -0.000001901 44 1 -0.000000794 0.000000863 0.000005394 45 1 0.000000423 -0.000001804 -0.000001623 46 1 -0.000000222 0.000001924 -0.000000464 47 1 0.000000159 -0.000000471 -0.000001163 48 1 -0.000000466 0.000003274 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005394 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000034 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 39 Trust test= 0.00D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00069 0.00239 0.00335 0.00342 0.00538 Eigenvalues --- 0.00736 0.00965 0.01328 0.01435 0.01483 Eigenvalues --- 0.01744 0.01799 0.01892 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02112 0.02120 0.02130 Eigenvalues --- 0.02134 0.02149 0.02162 0.02171 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02270 0.02392 Eigenvalues --- 0.02446 0.02564 0.02953 0.03775 0.04575 Eigenvalues --- 0.04781 0.04915 0.05408 0.05514 0.05619 Eigenvalues --- 0.05733 0.05838 0.06001 0.06543 0.07289 Eigenvalues --- 0.07978 0.08216 0.08302 0.09430 0.12630 Eigenvalues --- 0.14129 0.15188 0.15664 0.15975 0.15998 Eigenvalues --- 0.16002 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16042 0.16077 0.16143 0.16210 0.17132 Eigenvalues --- 0.18122 0.19005 0.19569 0.20154 0.21973 Eigenvalues --- 0.22379 0.22721 0.23083 0.23861 0.23960 Eigenvalues --- 0.24054 0.24408 0.24865 0.24957 0.24999 Eigenvalues --- 0.25189 0.25468 0.25765 0.26011 0.26453 Eigenvalues --- 0.26784 0.28374 0.28709 0.29458 0.30501 Eigenvalues --- 0.31230 0.31705 0.32978 0.34356 0.34428 Eigenvalues --- 0.34550 0.34653 0.34705 0.34827 0.35059 Eigenvalues --- 0.35192 0.35435 0.35474 0.35488 0.35534 Eigenvalues --- 0.35630 0.35682 0.35699 0.35948 0.36081 Eigenvalues --- 0.36167 0.40687 0.41180 0.41403 0.41759 Eigenvalues --- 0.41978 0.42754 0.44035 0.44451 0.45038 Eigenvalues --- 0.45685 0.46153 0.46464 0.46785 0.47158 Eigenvalues --- 0.47195 0.48196 0.49035 0.49572 0.50474 Eigenvalues --- 0.51311 0.53147 0.53857 0.55066 0.59540 Eigenvalues --- 0.62649 0.63998 1.25474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.86537358D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.94531068D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 -0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10436 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 -0.00000 0.00000 -0.00000 -0.00000 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.448872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785099 2.573006 2 9 0 -3.575942 -1.125967 1.748575 3 9 0 -7.051386 -1.125024 -1.411091 4 8 0 -0.882151 0.266453 -1.285298 5 7 0 -2.115595 2.064141 0.705513 6 7 0 1.549898 -1.023392 0.242601 7 7 0 -1.794351 2.768373 -0.415980 8 7 0 -3.442162 3.817343 0.726082 9 7 0 8.661466 1.011282 -1.651988 10 6 0 -1.571930 -0.220243 -0.149368 11 6 0 -0.893976 -1.578994 0.258521 12 6 0 -1.436428 0.809744 1.008320 13 6 0 -3.058004 -0.467615 -0.480735 14 6 0 -0.817063 -2.549925 -0.934200 15 6 0 0.478254 -1.405635 0.870536 16 6 0 -3.986880 -0.904016 0.469158 17 6 0 -3.548267 -0.266473 -1.777160 18 6 0 2.663828 -0.995030 1.065031 19 6 0 -5.327197 -1.132327 0.191427 20 6 0 -4.886037 -0.481829 -2.108332 21 6 0 -3.098645 2.706272 1.366372 22 6 0 2.423528 -1.376948 2.363743 23 6 0 -5.753536 -0.911334 -1.112618 24 6 0 3.958287 -0.571921 0.500201 25 6 0 -2.620991 3.804833 -0.356615 26 6 0 5.141454 -0.594383 1.261504 27 6 0 4.024940 -0.131300 -0.833904 28 6 0 6.350343 -0.188711 0.714264 29 6 0 5.229268 0.276310 -1.392289 30 6 0 6.403540 0.251189 -0.620692 31 6 0 7.648671 0.670257 -1.189757 32 1 0 -1.535271 -2.019419 1.026497 33 1 0 -0.376976 1.023142 1.163587 34 1 0 -1.864328 0.423975 1.932572 35 1 0 -0.165977 -2.147790 -1.711280 36 1 0 -1.809384 -2.719922 -1.358791 37 1 0 -0.415356 -3.512133 -0.605522 38 1 0 -1.066913 1.224738 -1.353720 39 1 0 -2.850963 0.060770 -2.538577 40 1 0 -6.007416 -1.468696 0.964104 41 1 0 -5.253123 -0.322688 -3.115597 42 1 0 -3.519739 2.338856 2.291400 43 1 0 3.112710 -1.438323 3.192790 44 1 0 -2.623631 4.572582 -1.117829 45 1 0 5.124496 -0.935366 2.290809 46 1 0 3.117028 -0.112259 -1.424342 47 1 0 7.255013 -0.211690 1.311722 48 1 0 5.267207 0.615004 -2.421869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463818 0.000000 3 F 8.794688 4.697042 0.000000 4 O 4.668645 4.289490 6.325463 0.000000 5 N 5.155639 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759401 3.148497 4.814872 7 N 6.016595 4.798463 6.617039 2.801326 1.362676 8 N 7.243441 5.049723 6.482360 4.817481 2.198617 9 N 9.385265 12.879667 15.859242 9.579659 11.082029 10 C 3.912031 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101360 6.395888 2.406073 3.868410 12 C 3.743179 2.978670 6.412849 2.421378 1.458243 13 C 5.064391 2.381493 4.152692 2.433210 2.950442 14 C 3.921305 4.103213 6.412843 2.838924 5.066010 15 C 1.767061 4.157604 7.872740 3.048639 4.335278 16 C 5.267594 1.361998 3.602135 3.753326 3.516750 17 C 6.308915 3.629092 3.625322 2.762989 3.694317 18 C 2.553012 6.278464 10.026638 4.437269 5.686007 19 C 6.570208 2.343426 2.353921 4.888326 4.560272 20 C 7.450213 4.123955 2.364019 4.155528 4.698408 21 C 6.043793 3.880715 6.165816 4.230475 1.347388 22 C 1.724365 6.036147 10.202296 5.190740 5.932493 23 C 7.535925 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188023 5.226922 6.624426 25 C 7.160293 5.445782 6.711468 4.050450 2.100844 26 C 4.724800 8.747161 12.493586 6.596292 7.748655 27 C 4.999353 8.089003 11.135781 4.943835 6.700443 28 C 6.102536 10.023940 13.601476 7.517605 8.760567 29 C 6.319482 9.453208 12.360362 6.112364 7.845007 30 C 6.795677 10.348915 13.548200 7.315958 8.810294 31 C 8.223336 11.741045 14.810931 8.540908 10.043697 32 H 2.778626 2.341792 6.096663 3.316047 4.137061 33 H 3.341903 3.897982 7.469359 2.612435 2.077573 34 H 3.490559 2.316419 6.362786 3.368110 2.063723 35 H 4.398462 4.964130 6.967426 2.554004 5.232807 36 H 4.789704 3.913712 5.479509 3.127874 5.219423 37 H 3.803968 4.607045 7.098177 3.867519 5.975321 38 H 5.274524 4.630905 6.429509 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883089 40 H 6.964480 2.577775 2.617161 5.859939 5.262516 41 H 8.406661 5.207530 2.604387 4.775194 5.490165 42 H 5.950921 3.507537 6.178951 4.903518 2.135913 43 H 2.456337 6.849919 11.162559 6.238465 6.766756 44 H 8.093208 6.449545 7.221754 4.647962 3.142443 45 H 4.454133 8.719402 12.727613 7.093146 7.995570 46 H 4.932212 7.476019 10.218734 4.019477 6.054201 47 H 6.799630 10.878250 14.591811 8.554915 9.662049 48 H 7.142311 9.931006 12.481871 6.263218 8.147779 6 7 8 9 10 6 N 0.000000 7 N 5.098550 0.000000 8 N 6.970447 2.262725 0.000000 9 N 7.635691 10.674231 12.650178 0.000000 10 C 3.247230 3.008717 4.535006 10.416186 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572324 12 C 3.586761 2.448054 3.626055 10.444392 1.555467 13 C 4.697325 3.474569 4.468204 11.870339 1.542534 14 C 3.052485 5.432121 7.084475 10.150859 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542697 4.367733 4.759617 12.967200 2.584976 17 C 5.535670 3.760229 4.791141 12.277048 2.560811 18 C 1.384932 6.019299 7.781834 6.883250 4.474004 19 C 6.878147 5.297679 5.323386 14.271507 3.879441 20 C 6.873240 4.794412 5.348042 13.637172 3.858661 21 C 6.064833 2.209483 1.327574 12.259025 3.632192 22 C 2.321093 6.534604 8.004306 7.793690 4.859772 23 C 7.428951 5.449834 5.575272 14.552651 4.346410 24 C 2.463842 6.714893 8.607166 5.409099 5.579330 25 C 6.408364 1.327067 1.358938 11.695117 4.164698 26 C 3.757857 7.888440 9.665841 4.843251 6.870231 27 C 2.842626 6.515129 8.589700 4.844805 5.639278 28 C 4.895246 8.738297 10.580253 3.518583 7.969270 29 C 4.230822 7.516302 9.603131 3.519604 6.931646 30 C 5.091923 8.578085 10.557893 2.596063 8.003282 31 C 6.489617 9.704199 11.686794 1.164350 9.321743 32 H 3.335391 5.007077 6.147705 10.969635 2.149660 33 H 2.957931 2.747693 4.170652 9.466839 2.167434 34 H 4.075268 3.319155 3.931936 11.134915 2.198860 35 H 2.833046 5.338358 7.228896 9.375874 2.851616 36 H 4.089920 5.568707 7.053261 11.119647 2.787021 37 H 3.282586 6.432908 8.040891 10.195346 3.518846 38 H 3.801319 1.947135 4.085216 9.735291 1.947685 39 H 5.317700 3.599023 5.011921 11.585575 2.724557 40 H 7.604726 6.132479 5.880424 15.105308 4.740463 41 H 7.619027 5.367094 5.931099 14.054801 4.728656 42 H 6.418996 3.239035 2.154567 12.872238 4.037362 43 H 3.364248 7.402618 8.756313 7.762804 5.882142 44 H 7.112245 2.106055 2.154156 11.845742 5.001516 45 H 4.120759 8.301496 9.920899 5.643159 7.162960 46 H 2.462673 5.782429 7.942863 5.661710 4.860407 47 H 5.860906 9.682805 11.445769 3.501049 8.947055 48 H 4.858203 7.650242 9.798862 3.502963 7.255047 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859828 5.851422 20 C 4.768890 4.825089 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672467 6.174614 5.472462 22 C 3.934287 4.638756 6.242206 4.770087 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591970 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196923 6.730840 8.383471 6.644485 4.749360 27 C 5.242609 5.840025 7.099713 5.413391 4.136185 28 C 7.390585 7.856028 9.488034 7.724278 5.998896 29 C 6.607681 7.104856 8.370378 6.689960 5.524622 30 C 7.574717 8.026877 9.489841 7.751235 6.330706 31 C 8.951729 9.348263 10.790290 9.061100 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175691 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134660 3.677839 4.985587 40 H 5.163069 5.107561 3.433475 5.631374 6.486652 41 H 5.653772 5.732038 3.432499 5.421965 7.064751 42 H 5.135833 2.885249 3.971676 6.450514 5.658977 43 H 4.968225 5.524524 7.246708 5.806102 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384862 6.909118 8.651795 6.950511 4.881177 46 H 4.590370 5.244225 6.256812 4.653980 3.728594 47 H 8.329753 8.756513 10.470755 8.698846 6.895260 48 H 7.068119 7.532785 8.616798 7.017712 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349847 6.855403 4.591490 5.043047 22 C 6.701227 7.351365 1.374866 8.053107 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952165 7.850352 1.474339 9.307502 9.221422 25 C 4.972003 4.410591 7.279360 5.656805 5.155037 26 C 9.167888 9.211529 2.517489 10.536940 10.579180 27 C 8.153792 7.632920 2.490905 9.461280 9.008471 28 C 10.364840 10.207630 3.789931 11.727263 11.589184 29 C 9.476051 8.802719 3.773090 10.767143 10.168918 30 C 10.511094 10.032141 4.287210 11.839926 11.410738 31 C 11.858178 11.251396 5.718907 13.173083 12.621013 32 H 2.750479 3.871107 4.322418 3.982834 4.839315 33 H 4.150611 4.513113 3.650921 5.485966 5.770790 34 H 2.900063 4.132128 4.823941 4.176736 5.126413 35 H 4.571716 3.870863 4.128506 5.593715 5.021160 36 H 3.373485 3.036142 5.372132 4.159163 3.877714 37 H 4.551153 4.660705 4.313691 5.515866 5.606083 38 H 4.047306 2.925770 4.969523 5.108155 4.250590 39 H 3.356723 1.083086 6.671853 3.874033 2.149662 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978186 3.405497 1.083817 42 H 3.749001 4.831329 7.131289 4.441385 5.401914 43 H 7.622849 8.392989 2.219315 8.962915 9.643481 44 H 5.862602 4.970525 7.982506 6.447434 5.625535 45 H 9.291747 9.602740 2.749723 10.662274 10.943898 46 H 7.394439 6.676408 2.679860 8.657724 8.040738 47 H 11.294662 11.236327 4.664060 12.665490 12.616451 48 H 9.813439 8.882862 4.639856 11.050967 10.217128 21 22 23 24 25 21 C 0.000000 22 C 6.939873 0.000000 23 C 5.126491 8.897542 0.000000 24 C 7.829246 2.544865 9.850679 0.000000 25 C 2.098493 7.726473 5.711970 7.948397 0.000000 26 C 8.877193 3.035533 11.155166 1.407115 9.067909 27 C 7.977374 3.786964 9.813497 1.406565 7.738821 28 C 9.904016 4.421827 12.262282 2.431996 9.878259 29 C 9.103245 4.971239 11.050371 2.432367 8.668891 30 C 10.013360 5.234327 12.222436 2.813037 9.702592 31 C 11.233163 6.642328 13.495426 4.244750 10.769663 32 H 4.989170 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878612 6.150667 4.666777 3.883867 34 H 2.655749 4.670647 5.116851 6.078350 4.152483 35 H 6.452473 4.889330 5.753958 4.937971 6.579964 36 H 6.207438 5.794686 4.346023 6.429291 6.650976 37 H 7.053862 4.629775 5.959652 5.384814 7.646225 38 H 3.704292 5.724638 5.156100 5.649570 3.172738 39 H 4.723204 7.343026 3.376873 7.483338 4.339568 40 H 5.104227 8.546826 2.165152 10.016718 6.404864 41 H 5.822750 9.490290 2.146821 9.898797 5.619299 42 H 1.080737 7.009626 5.209696 8.222037 3.157344 43 H 7.687289 1.079842 9.870389 2.952234 8.541914 44 H 3.143247 8.543539 6.314243 8.509146 1.081153 45 H 9.040805 2.737798 11.398047 2.167582 9.458907 46 H 7.373384 4.053389 8.911936 2.150086 7.029119 47 H 10.757124 5.080140 13.251010 3.414197 10.791259 48 H 9.418687 5.912399 11.202706 3.414756 8.755796 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405314 0.000000 31 C 3.727483 3.728344 2.459427 2.459618 1.431713 32 H 6.831151 6.159711 8.101351 7.541876 8.419835 33 H 5.751439 4.969866 6.850350 6.206467 7.053720 34 H 7.111144 6.530329 8.327093 7.835535 8.654863 35 H 6.278483 4.732843 7.223827 5.923401 7.078350 36 H 7.726449 6.404359 8.791230 7.649912 8.764954 37 H 6.548068 5.585555 7.652559 6.843470 7.788464 38 H 6.977996 5.294904 7.828798 6.367331 7.569201 39 H 8.874039 7.086666 9.762543 8.163980 9.453062 40 H 11.187054 10.279573 12.426382 11.612954 12.629387 41 H 11.281847 9.556422 12.219910 10.639977 11.934475 42 H 9.202220 8.531786 10.309920 9.714360 10.550360 43 H 2.925389 4.330673 4.264608 5.333173 5.312876 44 H 9.625763 8.149271 10.322726 8.955518 10.020549 45 H 1.084447 3.408720 2.132062 3.878704 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148512 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.371007 3.258469 0.000000 34 H 10.015325 2.626676 1.778357 0.000000 35 H 8.323586 3.063800 4.285346 4.772424 0.000000 36 H 10.048716 2.501088 4.735473 4.551942 1.775492 37 H 9.102870 2.479090 4.868258 4.902488 1.773788 38 H 8.734743 4.050846 2.617917 3.475170 3.509057 39 H 10.603447 4.332203 4.555523 4.593097 3.573697 40 H 13.989387 4.506358 6.160431 4.656749 6.460748 41 H 13.082472 5.818785 6.625668 6.125801 5.584099 42 H 11.816770 4.953045 3.588875 2.556543 6.884705 43 H 6.650396 5.160836 4.728042 5.461430 5.941636 44 H 10.988789 7.016918 4.780256 5.205038 7.180227 45 H 4.589534 6.864850 5.947485 7.128801 6.743574 46 H 4.604687 5.593547 4.493837 6.030781 3.873480 47 H 2.681454 8.978772 7.732658 9.162527 8.243671 48 H 2.681887 8.068775 6.699170 8.358017 6.136567 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195157 4.736509 2.437528 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548894 6.314826 4.798238 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381972 4.737901 43 H 6.825423 5.583468 6.725466 8.406024 9.388539 44 H 7.341776 8.396520 3.699605 4.735679 7.230594 45 H 8.036350 6.761540 7.502146 9.376737 11.223371 46 H 5.574383 4.970649 4.392939 6.073580 9.528907 47 H 9.776818 8.567573 8.855640 10.818031 13.326400 48 H 7.894936 7.254233 6.452426 8.137904 11.955072 41 42 43 44 45 41 H 0.000000 42 H 6.270889 0.000000 43 H 10.536961 7.685634 0.000000 44 H 5.904996 4.173174 9.360450 0.000000 45 H 11.717490 9.243556 2.261375 10.098999 0.000000 46 H 8.541900 7.991331 4.803787 7.415986 4.302299 47 H 13.269022 11.115770 4.711870 11.241867 2.453858 48 H 10.584795 10.119140 6.354715 8.923468 4.963199 46 47 48 46 H 0.000000 47 H 4.961738 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691312 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374364730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3191 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1636 725. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000492 -0.000002623 -0.000001896 2 9 0.000000384 -0.000002368 -0.000000590 3 9 -0.000000025 0.000000576 -0.000000094 4 8 -0.000000178 0.000001213 0.000000467 5 7 -0.000000239 -0.000001059 0.000002838 6 7 0.000000114 -0.000000031 -0.000001093 7 7 -0.000000342 0.000000246 0.000002888 8 7 -0.000000225 -0.000001509 0.000004718 9 7 -0.000000437 0.000002897 -0.000000019 10 6 0.000000072 -0.000000081 0.000000079 11 6 0.000000260 -0.000000401 -0.000001438 12 6 0.000000134 -0.000001399 0.000001171 13 6 0.000000010 0.000000130 0.000000027 14 6 0.000000207 0.000000871 -0.000002566 15 6 0.000000440 -0.000000942 -0.000001561 16 6 0.000000058 -0.000001096 -0.000000187 17 6 -0.000000308 0.000001438 0.000000196 18 6 0.000000289 -0.000000762 -0.000001480 19 6 0.000000158 -0.000000912 -0.000000393 20 6 -0.000000310 0.000001582 0.000000311 21 6 -0.000000446 -0.000001652 0.000003442 22 6 0.000000540 -0.000002284 -0.000001739 23 6 -0.000000016 0.000000430 -0.000000068 24 6 0.000000171 -0.000000026 -0.000001075 25 6 -0.000000668 0.000000125 0.000004794 26 6 0.000000136 -0.000000713 -0.000001286 27 6 -0.000000177 0.000001398 -0.000000563 28 6 0.000000041 -0.000000051 -0.000000755 29 6 -0.000000461 0.000002171 -0.000000416 30 6 -0.000000144 0.000001517 -0.000000587 31 6 0.000000044 0.000002380 -0.000000429 32 1 0.000000403 -0.000001322 -0.000001843 33 1 0.000000046 -0.000001286 0.000001264 34 1 0.000000173 -0.000002360 0.000000840 35 1 0.000000017 0.000001811 -0.000002162 36 1 0.000000139 0.000001211 -0.000002567 37 1 0.000000351 0.000000598 -0.000003609 38 1 -0.000000372 0.000001328 0.000001620 39 1 -0.000000342 0.000002337 0.000000580 40 1 0.000000340 -0.000001843 -0.000000624 41 1 -0.000000412 0.000002638 0.000000513 42 1 0.000000032 -0.000002939 0.000003068 43 1 0.000000675 -0.000003029 -0.000001884 44 1 -0.000000753 0.000000800 0.000005394 45 1 0.000000447 -0.000001806 -0.000001662 46 1 -0.000000166 0.000001947 -0.000000449 47 1 0.000000273 -0.000000468 -0.000001149 48 1 -0.000000425 0.000003319 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005394 RMS 0.000001479 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 0.000000053 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 40 DE= -2.73D-12 DEPred=-1.45D-12 R= 1.88D+00 Trust test= 1.88D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00239 0.00330 0.00360 0.00531 Eigenvalues --- 0.00736 0.00965 0.01328 0.01425 0.01481 Eigenvalues --- 0.01745 0.01792 0.01885 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02111 0.02120 0.02130 Eigenvalues --- 0.02133 0.02149 0.02162 0.02170 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02270 0.02392 Eigenvalues --- 0.02446 0.02558 0.02956 0.03775 0.04636 Eigenvalues --- 0.04774 0.04905 0.05408 0.05513 0.05619 Eigenvalues --- 0.05725 0.05835 0.05980 0.06542 0.07288 Eigenvalues --- 0.07972 0.08192 0.08302 0.09429 0.12612 Eigenvalues --- 0.14125 0.15195 0.15589 0.15971 0.15997 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16033 0.16078 0.16147 0.16213 0.17120 Eigenvalues --- 0.18127 0.18959 0.19581 0.20188 0.21974 Eigenvalues --- 0.22381 0.22726 0.23032 0.23860 0.23951 Eigenvalues --- 0.24060 0.24409 0.24847 0.24940 0.24994 Eigenvalues --- 0.25171 0.25469 0.25760 0.26003 0.26446 Eigenvalues --- 0.26771 0.28380 0.28711 0.29408 0.30529 Eigenvalues --- 0.31261 0.31713 0.32976 0.34416 0.34430 Eigenvalues --- 0.34550 0.34657 0.34707 0.34834 0.35052 Eigenvalues --- 0.35191 0.35435 0.35471 0.35481 0.35534 Eigenvalues --- 0.35632 0.35684 0.35694 0.35944 0.36075 Eigenvalues --- 0.36165 0.40776 0.41295 0.41311 0.41720 Eigenvalues --- 0.41970 0.42754 0.44023 0.44534 0.45095 Eigenvalues --- 0.45688 0.46143 0.46406 0.46769 0.47157 Eigenvalues --- 0.47172 0.48176 0.49097 0.49621 0.50672 Eigenvalues --- 0.51341 0.53175 0.53784 0.55070 0.59447 Eigenvalues --- 0.62670 0.63885 1.25439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.65200266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34734809D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.982750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785088 2.573023 2 9 0 -3.575947 -1.125942 1.748586 3 9 0 -7.051383 -1.125037 -1.411088 4 8 0 -0.882147 0.266433 -1.285300 5 7 0 -2.115592 2.064147 0.705487 6 7 0 1.549895 -1.023391 0.242612 7 7 0 -1.794346 2.768365 -0.416014 8 7 0 -3.442154 3.817352 0.726037 9 7 0 8.661454 1.011315 -1.651983 10 6 0 -1.571929 -0.220248 -0.149366 11 6 0 -0.893978 -1.578996 0.258540 12 6 0 -1.436426 0.809752 1.008310 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817067 -2.549941 -0.934169 15 6 0 0.478254 -1.405632 0.870551 16 6 0 -3.986881 -0.904008 0.469165 17 6 0 -3.548262 -0.266497 -1.777162 18 6 0 2.663829 -0.995030 1.065038 19 6 0 -5.327198 -1.132321 0.191433 20 6 0 -4.886032 -0.481855 -2.108334 21 6 0 -3.098641 2.706288 1.366338 22 6 0 2.423533 -1.376943 2.363752 23 6 0 -5.753533 -0.911345 -1.112616 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620982 3.804828 -0.356660 26 6 0 5.141476 -0.594499 1.261468 27 6 0 4.024912 -0.131181 -0.833862 28 6 0 6.350361 -0.188818 0.714229 29 6 0 5.229237 0.276438 -1.392247 30 6 0 6.403533 0.251205 -0.620688 31 6 0 7.648661 0.670282 -1.189754 32 1 0 -1.535274 -2.019410 1.026521 33 1 0 -0.376974 1.023151 1.163576 34 1 0 -1.864329 0.423994 1.932565 35 1 0 -0.165979 -2.147817 -1.711254 36 1 0 -1.809389 -2.719940 -1.358759 37 1 0 -0.415364 -3.512146 -0.605479 38 1 0 -1.066907 1.224719 -1.353733 39 1 0 -2.850955 0.060734 -2.538581 40 1 0 -6.007420 -1.468678 0.964113 41 1 0 -5.253116 -0.322728 -3.115602 42 1 0 -3.519737 2.338883 2.291370 43 1 0 3.112717 -1.438306 3.192799 44 1 0 -2.623619 4.572569 -1.117882 45 1 0 5.124537 -0.935587 2.290738 46 1 0 3.116983 -0.112053 -1.424270 47 1 0 7.255050 -0.211888 1.311655 48 1 0 5.267157 0.615226 -2.421797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463829 0.000000 3 F 8.794694 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155651 3.660240 6.246024 2.952354 0.000000 6 N 2.575441 5.343476 8.759398 3.148491 4.814867 7 N 6.016605 4.798460 6.617038 2.801326 1.362676 8 N 7.243453 5.049719 6.482364 4.817482 2.198617 9 N 9.385263 12.879663 15.859233 9.579646 11.082005 10 C 3.912036 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395888 2.406074 3.868409 12 C 3.743189 2.978669 6.412850 2.421378 1.458244 13 C 5.064397 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412839 2.838925 5.066009 15 C 1.767061 4.157609 7.872741 3.048638 4.335280 16 C 5.267602 1.361998 3.602135 3.753326 3.516748 17 C 6.308918 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278469 10.026637 4.437266 5.686010 19 C 6.570215 2.343426 2.353921 4.888326 4.560270 20 C 7.450217 4.123955 2.364018 4.155528 4.698410 21 C 6.043806 3.880711 6.165818 4.230475 1.347388 22 C 1.724365 6.036157 10.202299 5.190741 5.932503 23 C 7.535931 3.602001 1.348764 5.014717 5.039213 24 C 3.998642 7.657026 11.188019 5.226916 6.624423 25 C 7.160304 5.445779 6.711471 4.050451 2.100844 26 C 4.724799 8.747181 12.493592 6.596307 7.748713 27 C 4.999352 8.088983 11.135765 4.943796 6.700362 28 C 6.102535 10.023956 13.601479 7.517616 8.760611 29 C 6.319480 9.453189 12.360345 6.112329 7.844929 30 C 6.795676 10.348913 13.548193 7.315947 8.810278 31 C 8.223335 11.741042 14.810923 8.540896 10.043676 32 H 2.778627 2.341796 6.096664 3.316048 4.137060 33 H 3.341913 3.897982 7.469360 2.612435 2.077573 34 H 3.490571 2.316417 6.362787 3.368110 2.063723 35 H 4.398457 4.964131 6.967422 2.554005 5.232807 36 H 4.789701 3.913713 5.479504 3.127874 5.219421 37 H 3.803961 4.607047 7.098173 3.867520 5.975321 38 H 5.274527 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883092 40 H 6.964489 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950935 3.507533 6.178954 4.903519 2.135913 43 H 2.456338 6.849930 11.162564 6.238465 6.766765 44 H 8.093217 6.449542 7.221757 4.647963 3.142443 45 H 4.454131 8.719438 12.727626 7.093177 7.995680 46 H 4.932210 7.475981 10.218707 4.019403 6.054053 47 H 6.799630 10.878277 14.591820 8.554937 9.662128 48 H 7.142310 9.930974 12.481846 6.263164 8.147654 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674202 12.650144 0.000000 10 C 3.247225 3.008716 4.535006 10.416176 0.000000 11 C 2.506285 4.490571 5.986011 10.082960 1.572323 12 C 3.586757 2.448054 3.626055 10.444375 1.555467 13 C 4.697322 3.474568 4.468206 11.870330 1.542534 14 C 3.052488 5.432121 7.084475 10.150870 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542696 4.367731 4.759617 12.967194 2.584977 17 C 5.535665 3.760230 4.791146 12.277037 2.560811 18 C 1.384932 6.019300 7.781836 6.883250 4.474004 19 C 6.878146 5.297677 5.323387 14.271501 3.879441 20 C 6.873236 4.794413 5.348049 13.637161 3.858662 21 C 6.064829 2.209484 1.327574 12.258998 3.632192 22 C 2.321093 6.534614 8.004317 7.793688 4.859776 23 C 7.428948 5.449834 5.575276 14.552642 4.346410 24 C 2.463842 6.714888 8.607161 5.409098 5.579326 25 C 6.408358 1.327067 1.358938 11.695082 4.164699 26 C 3.757854 7.888499 9.665910 4.843251 6.870249 27 C 2.842630 6.515038 8.589602 4.844805 5.639246 28 C 4.895243 8.738343 10.580307 3.518583 7.969283 29 C 4.230825 7.516213 9.603032 3.519604 6.931617 30 C 5.091923 8.578065 10.557870 2.596063 8.003274 31 C 6.489618 9.704174 11.686765 1.164350 9.321734 32 H 3.335391 5.007076 6.147705 10.969637 2.149660 33 H 2.957927 2.747693 4.170651 9.466821 2.167435 34 H 4.075266 3.319156 3.931936 11.134901 2.198860 35 H 2.833047 5.338359 7.228897 9.375884 2.851616 36 H 4.089922 5.568705 7.053260 11.119658 2.787020 37 H 3.282591 6.432908 8.040892 10.195366 3.518846 38 H 3.801311 1.947134 4.085216 9.735270 1.947684 39 H 5.317692 3.599025 5.011929 11.585561 2.724556 40 H 7.604726 6.132477 5.880423 15.105303 4.740463 41 H 7.619022 5.367096 5.931107 14.054789 4.728656 42 H 6.418993 3.239036 2.154567 12.872213 4.037363 43 H 3.364248 7.402626 8.756323 7.762798 5.882146 44 H 7.112239 2.106055 2.154156 11.845702 5.001516 45 H 4.120752 8.301609 9.921034 5.643161 7.162994 46 H 2.462681 5.782260 7.942689 5.661711 4.860347 47 H 5.860903 9.682888 11.445869 3.501050 8.947079 48 H 4.858207 7.650098 9.798702 3.502963 7.255002 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900120 2.498863 0.000000 16 C 3.172700 3.119691 1.398411 3.837468 4.511116 17 C 3.593322 3.657461 1.400549 3.658440 4.951853 18 C 3.694515 4.480240 5.950371 4.304790 2.232299 19 C 4.456171 4.424595 2.458227 4.859826 5.851424 20 C 4.768889 4.825091 2.447648 4.712973 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472464 22 C 3.934288 4.638765 6.242210 4.770084 2.452465 23 C 5.093241 5.108612 2.803936 5.204377 6.558387 24 C 4.961558 5.591968 7.085295 5.364138 3.597617 25 C 5.687405 3.498113 4.296534 6.631042 6.185484 26 C 6.196918 6.730885 8.383484 6.644457 4.749357 27 C 5.242613 5.839963 7.099688 5.413430 4.136187 28 C 7.390582 7.856061 9.488044 7.724257 5.998894 29 C 6.607685 7.104799 8.370354 6.689996 5.524624 30 C 7.574717 8.026865 9.489834 7.751242 6.330706 31 C 8.951730 9.348248 10.790281 9.061109 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803132 1.091826 3.480526 4.166677 2.591576 34 H 2.784944 1.089108 2.836167 4.261363 3.156438 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426518 2.755106 3.806115 3.775408 39 H 3.787131 3.891319 2.134659 3.677834 4.985584 40 H 5.163070 5.107561 3.433475 5.631373 6.486654 41 H 5.653771 5.732040 3.432499 5.421960 7.064750 42 H 5.135833 2.885250 3.971677 6.450514 5.658979 43 H 4.968226 5.524532 7.246712 5.806100 3.512022 44 H 6.536661 4.482065 5.098840 7.350342 7.022419 45 H 6.384851 6.909202 8.651821 6.950455 4.881171 46 H 4.590378 5.244111 6.256767 4.654057 3.728598 47 H 8.329748 8.756571 10.470774 8.698810 6.895257 48 H 7.068125 7.532696 8.616761 7.017770 6.152806 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824674 4.349851 6.855406 4.591490 5.043052 22 C 6.701234 7.351367 1.374866 8.053113 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850346 1.474339 9.307501 9.221416 25 C 4.972002 4.410596 7.279361 5.656805 5.155043 26 C 9.167903 9.211536 2.517488 10.536952 10.579185 27 C 8.153771 7.632895 2.490905 9.461261 9.008450 28 C 10.364851 10.207635 3.789930 11.727272 11.589187 29 C 9.476031 8.802695 3.773090 10.767124 10.168897 30 C 10.511090 10.032132 4.287209 11.839921 11.410729 31 C 11.858172 11.251386 5.718907 13.173077 12.621003 32 H 2.750481 3.871107 4.322418 3.982837 4.839315 33 H 4.150612 4.513114 3.650924 5.485966 5.770792 34 H 2.900063 4.132129 4.823945 4.176736 5.126414 35 H 4.571715 3.870859 4.128502 5.593713 5.021155 36 H 3.373483 3.036136 5.372130 4.159160 3.877707 37 H 4.551152 4.660701 4.313691 5.515864 5.606078 38 H 4.047306 2.925772 4.969520 5.108155 4.250592 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749000 4.831332 7.131294 4.441385 5.401919 43 H 7.622857 8.392990 2.219315 8.962922 9.643484 44 H 5.862602 4.970530 7.982506 6.447434 5.625541 45 H 9.291775 9.602757 2.749720 10.662296 10.943912 46 H 7.394402 6.676367 2.679861 8.657692 8.040705 47 H 11.294682 11.236340 4.664059 12.665507 12.616461 48 H 9.813407 8.882826 4.639856 11.050939 10.217098 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126494 8.897546 0.000000 24 C 7.829243 2.544864 9.850676 0.000000 25 C 2.098493 7.726482 5.711973 7.948390 0.000000 26 C 8.877258 3.035533 11.155173 1.407115 9.067975 27 C 7.977287 3.786961 9.813478 1.406565 7.738721 28 C 9.904066 4.421827 12.262287 2.431996 9.878311 29 C 9.103160 4.971235 11.050352 2.432367 8.668790 30 C 10.013342 5.234324 12.222429 2.813036 9.702568 31 C 11.233139 6.642326 13.495418 4.244750 10.769633 32 H 4.989169 4.227659 4.857719 5.705385 6.083889 33 H 3.206483 3.878622 6.150668 4.666775 3.883866 34 H 2.655749 4.670659 5.116852 6.078350 4.152483 35 H 6.452474 4.889325 5.753954 4.937970 6.579966 36 H 6.207437 5.794683 4.346018 6.429292 6.650976 37 H 7.053861 4.629769 5.959648 5.384818 7.646226 38 H 3.704292 5.724640 5.156101 5.649562 3.172739 39 H 4.723209 7.343025 3.376873 7.483330 4.339575 40 H 5.104225 8.546834 2.165152 10.016719 6.404862 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080736 7.009640 5.209698 8.222035 3.157343 43 H 7.687300 1.079842 9.870394 2.952232 8.541921 44 H 3.143247 8.543548 6.314246 8.509139 1.081153 45 H 9.040931 2.737801 11.398063 2.167581 9.459034 46 H 7.373230 4.053385 8.911905 2.150086 7.028939 47 H 10.757215 5.080140 13.251022 3.414197 10.791353 48 H 9.418550 5.912395 11.202678 3.414756 8.755632 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831146 6.159716 8.101348 7.541881 8.419836 33 H 5.751493 4.969793 6.850389 6.206402 7.053707 34 H 7.111188 6.530275 8.327125 7.835485 8.654854 35 H 6.278451 4.732886 7.223804 5.923440 7.078356 36 H 7.726423 6.404394 8.791210 7.649945 8.764961 37 H 6.548024 5.585619 7.652527 6.843530 7.788478 38 H 6.978026 5.294841 7.828820 6.367272 7.569184 39 H 8.874044 7.086639 9.762545 8.163953 9.453049 40 H 11.187067 10.279557 12.426393 11.612938 12.629384 41 H 11.281849 9.556402 12.219910 10.639957 11.934465 42 H 9.202284 8.531706 10.309970 9.714282 10.550344 43 H 2.925391 4.330667 4.264607 5.333165 5.312871 44 H 9.625830 8.149165 10.322779 8.955410 10.020522 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877346 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370991 3.258468 0.000000 34 H 10.015313 2.626674 1.778357 0.000000 35 H 8.323595 3.063800 4.285348 4.772424 0.000000 36 H 10.048725 2.501089 4.735474 4.551940 1.775492 37 H 9.102888 2.479090 4.868259 4.902486 1.773788 38 H 8.734724 4.050845 2.617916 3.475169 3.509058 39 H 10.603434 4.332202 4.555524 4.593097 3.573691 40 H 13.989382 4.506361 6.160431 4.656749 6.460746 41 H 13.082461 5.818785 6.625670 6.125803 5.584093 42 H 11.816749 4.953045 3.588875 2.556544 6.884706 43 H 6.650391 5.160839 4.728050 5.461440 5.941632 44 H 10.988755 7.016918 4.780255 5.205038 7.180228 45 H 4.589536 6.864838 5.947586 7.128885 6.743516 46 H 4.604688 5.593557 4.493704 6.030684 3.873569 47 H 2.681454 8.978766 7.732726 9.162584 8.243633 48 H 2.681888 8.068784 6.699069 8.357938 6.136632 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195150 4.736503 2.437531 0.000000 40 H 4.958311 6.157148 6.085677 4.956938 0.000000 41 H 4.548887 6.314819 4.798241 2.500074 4.304213 42 H 6.468417 7.229344 4.532606 5.381976 4.737900 43 H 6.825422 5.583465 6.725467 8.406023 9.388549 44 H 7.341776 8.396521 3.699606 4.735687 7.230593 45 H 8.036298 6.761452 7.502204 9.376751 11.223395 46 H 5.574451 4.970767 4.392820 6.073535 9.528878 47 H 9.776783 8.567518 8.855682 10.818040 13.326418 48 H 7.894991 7.254327 6.452333 8.137865 11.955046 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536962 7.685647 0.000000 44 H 5.905004 4.173174 9.360456 0.000000 45 H 11.717499 9.243681 2.261385 10.099129 0.000000 46 H 8.541869 7.991190 4.803779 7.415798 4.302298 47 H 13.269028 11.115859 4.711871 11.241966 2.453860 48 H 10.584765 10.119014 6.354706 8.923290 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377025490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3506 3074. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 -0.000002861 -0.000001979 2 9 0.000000425 -0.000002367 -0.000000583 3 9 -0.000000075 0.000000567 -0.000000106 4 8 -0.000000244 0.000001248 0.000000536 5 7 -0.000000293 -0.000001206 0.000002618 6 7 0.000000215 -0.000000141 -0.000001241 7 7 -0.000000358 0.000000394 0.000003586 8 7 -0.000000403 -0.000001238 0.000004698 9 7 -0.000000421 0.000002885 -0.000000042 10 6 -0.000000048 -0.000000109 0.000000052 11 6 0.000000206 -0.000000362 -0.000001504 12 6 -0.000000006 -0.000001382 0.000001151 13 6 0.000000006 0.000000097 0.000000074 14 6 0.000000201 0.000000894 -0.000002491 15 6 0.000000230 -0.000000736 -0.000001423 16 6 0.000000223 -0.000001017 -0.000000346 17 6 -0.000000201 0.000001435 0.000000354 18 6 0.000000283 -0.000000891 -0.000001371 19 6 0.000000119 -0.000000933 -0.000000404 20 6 -0.000000248 0.000001615 0.000000274 21 6 -0.000000041 -0.000001807 0.000003469 22 6 0.000000463 -0.000002090 -0.000001707 23 6 -0.000000038 0.000000412 -0.000000003 24 6 0.000000107 -0.000000036 -0.000001058 25 6 -0.000000671 -0.000000038 0.000004350 26 6 0.000000258 -0.000000665 -0.000001302 27 6 -0.000000087 0.000001401 -0.000000590 28 6 0.000000113 0.000000118 -0.000001111 29 6 -0.000000153 0.000002162 -0.000000337 30 6 -0.000000169 0.000001485 -0.000000517 31 6 -0.000000264 0.000002287 -0.000000256 32 1 0.000000384 -0.000001326 -0.000001821 33 1 0.000000041 -0.000001323 0.000001247 34 1 0.000000194 -0.000002328 0.000000840 35 1 0.000000032 0.000001795 -0.000002198 36 1 0.000000169 0.000001198 -0.000002570 37 1 0.000000386 0.000000565 -0.000003632 38 1 -0.000000373 0.000001330 0.000001506 39 1 -0.000000396 0.000002351 0.000000560 40 1 0.000000325 -0.000001847 -0.000000618 41 1 -0.000000399 0.000002645 0.000000503 42 1 0.000000025 -0.000002966 0.000003127 43 1 0.000000591 -0.000003039 -0.000001873 44 1 -0.000000784 0.000000863 0.000005396 45 1 0.000000476 -0.000001777 -0.000001619 46 1 -0.000000216 0.000001920 -0.000000485 47 1 0.000000190 -0.000000457 -0.000001166 48 1 -0.000000434 0.000003276 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005396 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000042 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= -2.41D-11 DEPred=-1.98D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00077 0.00239 0.00322 0.00354 0.00525 Eigenvalues --- 0.00734 0.00965 0.01333 0.01416 0.01475 Eigenvalues --- 0.01744 0.01800 0.01893 0.02000 0.02017 Eigenvalues --- 0.02081 0.02088 0.02112 0.02120 0.02130 Eigenvalues --- 0.02133 0.02149 0.02162 0.02171 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02270 0.02391 Eigenvalues --- 0.02446 0.02567 0.02958 0.03774 0.04625 Eigenvalues --- 0.04781 0.04913 0.05394 0.05513 0.05619 Eigenvalues --- 0.05634 0.05836 0.05858 0.06551 0.07261 Eigenvalues --- 0.07947 0.08232 0.08299 0.09425 0.12636 Eigenvalues --- 0.14085 0.15172 0.15633 0.15965 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16036 0.16076 0.16149 0.16210 0.17101 Eigenvalues --- 0.18126 0.18988 0.19576 0.20103 0.21970 Eigenvalues --- 0.22378 0.22718 0.23087 0.23865 0.23946 Eigenvalues --- 0.24065 0.24409 0.24871 0.24940 0.24995 Eigenvalues --- 0.25173 0.25469 0.25763 0.26005 0.26430 Eigenvalues --- 0.26804 0.28388 0.28722 0.29492 0.30545 Eigenvalues --- 0.31270 0.31689 0.32848 0.34425 0.34435 Eigenvalues --- 0.34551 0.34659 0.34713 0.34820 0.35035 Eigenvalues --- 0.35184 0.35435 0.35476 0.35486 0.35534 Eigenvalues --- 0.35631 0.35682 0.35697 0.35949 0.36069 Eigenvalues --- 0.36157 0.40786 0.41247 0.41400 0.41740 Eigenvalues --- 0.41966 0.42791 0.44036 0.44521 0.45083 Eigenvalues --- 0.45688 0.46149 0.46433 0.46777 0.47166 Eigenvalues --- 0.47175 0.48171 0.49161 0.49650 0.50708 Eigenvalues --- 0.51322 0.53171 0.53807 0.55085 0.59415 Eigenvalues --- 0.62588 0.63952 1.25505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.24499939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.45003 0.54997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 -0.00000 2.57508 R8 2.75568 0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 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0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 -0.00000 0.00000 3.13825 D101 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 -0.00001 -0.00000 -0.00001 0.00816 D103 0.00268 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D104 -3.13407 -0.00000 -0.00001 -0.00000 -0.00001 -3.13408 D105 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00001 -0.00000 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00070 Item Value Threshold Converged? 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=-1.951964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785098 2.573012 2 9 0 -3.575943 -1.125954 1.748581 3 9 0 -7.051387 -1.125027 -1.411085 4 8 0 -0.882150 0.266442 -1.285301 5 7 0 -2.115592 2.064144 0.705499 6 7 0 1.549896 -1.023392 0.242606 7 7 0 -1.794347 2.768368 -0.415998 8 7 0 -3.442155 3.817348 0.726060 9 7 0 8.661459 1.011302 -1.651983 10 6 0 -1.571929 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258528 12 6 0 -1.436425 0.809747 1.008313 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817065 -2.549934 -0.934187 15 6 0 0.478253 -1.405636 0.870542 16 6 0 -3.986880 -0.904012 0.469163 17 6 0 -3.548266 -0.266484 -1.777161 18 6 0 2.663828 -0.995031 1.065034 19 6 0 -5.327197 -1.132322 0.191433 20 6 0 -4.886036 -0.481840 -2.108331 21 6 0 -3.098640 2.706280 1.366355 22 6 0 2.423530 -1.376949 2.363746 23 6 0 -5.753536 -0.911338 -1.112614 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620985 3.804830 -0.356638 26 6 0 5.141463 -0.594435 1.261488 27 6 0 4.024926 -0.131244 -0.833884 28 6 0 6.350350 -0.188758 0.714250 29 6 0 5.229253 0.276371 -1.392269 30 6 0 6.403536 0.251199 -0.620688 31 6 0 7.648665 0.670272 -1.189753 32 1 0 -1.535273 -2.019416 1.026507 33 1 0 -0.376973 1.023144 1.163579 34 1 0 -1.864326 0.423984 1.932567 35 1 0 -0.165978 -2.147805 -1.711270 36 1 0 -1.809387 -2.719931 -1.358778 37 1 0 -0.415361 -3.512141 -0.605504 38 1 0 -1.066910 1.224727 -1.353729 39 1 0 -2.850962 0.060752 -2.538579 40 1 0 -6.007417 -1.468685 0.964111 41 1 0 -5.253123 -0.322706 -3.115597 42 1 0 -3.519733 2.338870 2.291386 43 1 0 3.112712 -1.438319 3.192793 44 1 0 -2.623623 4.572575 -1.117855 45 1 0 5.124514 -0.935467 2.290778 46 1 0 3.117007 -0.112164 -1.424308 47 1 0 7.255029 -0.211778 1.311693 48 1 0 5.267184 0.615108 -2.421835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155646 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814867 7 N 6.016602 4.798462 6.617038 2.801326 1.362676 8 N 7.243448 5.049721 6.482362 4.817482 2.198617 9 N 9.385265 12.879663 15.859239 9.579653 11.082014 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868410 12 C 3.743185 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381494 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043800 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190742 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624422 25 C 7.160300 5.445781 6.711469 4.050451 2.100844 26 C 4.724800 8.747167 12.493589 6.596299 7.748678 27 C 4.999352 8.088992 11.135775 4.943818 6.700402 28 C 6.102536 10.023945 13.601478 7.517611 8.760583 29 C 6.319481 9.453197 12.360356 6.112347 7.844967 30 C 6.795677 10.348912 13.548198 7.315953 8.810282 31 C 8.223336 11.741042 14.810929 8.540903 10.043683 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341910 3.897981 7.469359 2.612435 2.077573 34 H 3.490566 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964132 6.967427 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507535 6.178952 4.903519 2.135913 43 H 2.456338 6.849922 11.162560 6.238467 6.766760 44 H 8.093215 6.449544 7.221755 4.647963 3.142443 45 H 4.454132 8.719416 12.727618 7.093161 7.995617 46 H 4.932211 7.476000 10.218723 4.019443 6.054129 47 H 6.799630 10.878260 14.591815 8.554926 9.662081 48 H 7.142311 9.930989 12.481861 6.263192 8.147717 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674213 12.650156 0.000000 10 C 3.247227 3.008717 4.535006 10.416180 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626056 10.444380 1.555467 13 C 4.697323 3.474569 4.468205 11.870335 1.542534 14 C 3.052488 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367733 4.759617 12.967196 2.584977 17 C 5.535669 3.760230 4.791144 12.277044 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878147 5.297678 5.323387 14.271504 3.879441 20 C 6.873239 4.794413 5.348045 13.637169 3.858662 21 C 6.064829 2.209483 1.327574 12.259007 3.632192 22 C 2.321093 6.534609 8.004310 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714889 8.607160 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695096 4.164699 26 C 3.757855 7.888464 9.665868 4.843251 6.870238 27 C 2.842628 6.515084 8.589651 4.844805 5.639262 28 C 4.895244 8.738315 10.580272 3.518583 7.969275 29 C 4.230823 7.516257 9.603080 3.519604 6.931631 30 C 5.091923 8.578072 10.557877 2.596063 8.003277 31 C 6.489617 9.704184 11.686775 1.164350 9.321737 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466826 2.167435 34 H 4.075264 3.319156 3.931936 11.134905 2.198860 35 H 2.833047 5.338359 7.228897 9.375880 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282590 6.432908 8.040892 10.195358 3.518846 38 H 3.801315 1.947134 4.085216 9.735280 1.947684 39 H 5.317698 3.599024 5.011925 11.585570 2.724557 40 H 7.604725 6.132478 5.880424 15.105305 4.740463 41 H 7.619026 5.367095 5.931103 14.054798 4.728656 42 H 6.418991 3.239036 2.154567 12.872220 4.037363 43 H 3.364248 7.402623 8.756317 7.762802 5.882144 44 H 7.112241 2.106055 2.154156 11.845719 5.001516 45 H 4.120756 8.301546 9.920957 5.643160 7.162975 46 H 2.462677 5.782349 7.942780 5.661710 4.860378 47 H 5.860905 9.682840 11.445809 3.501050 8.947065 48 H 4.858204 7.650172 9.798783 3.502963 7.255025 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400549 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803935 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364139 3.597617 25 C 5.687405 3.498113 4.296533 6.631042 6.185483 26 C 6.196921 6.730857 8.383476 6.644474 4.749359 27 C 5.242610 5.839993 7.099702 5.413410 4.136185 28 C 7.390583 7.856039 9.488038 7.724270 5.998895 29 C 6.607683 7.104826 8.370367 6.689978 5.524623 30 C 7.574717 8.026868 9.489838 7.751239 6.330706 31 C 8.951730 9.348252 10.790286 9.061106 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022419 45 H 6.384857 6.909154 8.651806 6.950487 4.881175 46 H 4.590374 5.244169 6.256791 4.654016 3.728596 47 H 8.329750 8.756536 10.470763 8.698831 6.895259 48 H 7.068121 7.532740 8.616781 7.017740 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855402 4.591490 5.043049 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410594 7.279359 5.656805 5.155040 26 C 9.167893 9.211533 2.517488 10.536944 10.579183 27 C 8.153781 7.632910 2.490905 9.461271 9.008462 28 C 10.364844 10.207633 3.789930 11.727266 11.589186 29 C 9.476041 8.802709 3.773090 10.767134 10.168909 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858174 11.251393 5.718908 13.173080 12.621010 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441385 5.401916 43 H 7.622851 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291758 9.602748 2.749722 10.662282 10.943905 46 H 7.394421 6.676390 2.679860 8.657709 8.040725 47 H 11.294670 11.236334 4.664060 12.665496 12.616456 48 H 9.813424 8.882847 4.639856 11.050954 10.217116 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829240 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711972 7.948391 0.000000 26 C 8.877219 3.035533 11.155169 1.407115 9.067936 27 C 7.977330 3.786963 9.813489 1.406565 7.738771 28 C 9.904034 4.421827 12.262284 2.431996 9.878279 29 C 9.103201 4.971237 11.050363 2.432367 8.668841 30 C 10.013346 5.234326 12.222433 2.813037 9.702576 31 C 11.233146 6.642327 13.495423 4.244750 10.769644 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666772 3.883867 34 H 2.655749 4.670651 5.116851 6.078346 4.152483 35 H 6.452474 4.889327 5.753959 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629772 5.959651 5.384818 7.646226 38 H 3.704292 5.724640 5.156100 5.649566 3.172739 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009631 5.209697 8.222031 3.157343 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543544 6.314245 8.509141 1.081153 45 H 9.040859 2.737800 11.398054 2.167582 9.458962 46 H 7.373310 4.053387 8.911923 2.150086 7.029034 47 H 10.757160 5.080140 13.251015 3.414197 10.791298 48 H 9.418619 5.912397 11.202694 3.414756 8.755716 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751460 4.969828 6.850363 6.206432 7.053709 34 H 7.111161 6.530300 8.327103 7.835508 8.654855 35 H 6.278469 4.732864 7.223818 5.923420 7.078354 36 H 7.726438 6.404376 8.791222 7.649928 8.764958 37 H 6.548050 5.585586 7.652547 6.843500 7.788473 38 H 6.978009 5.294874 7.828807 6.367302 7.569192 39 H 8.874043 7.086655 9.762545 8.163969 9.453058 40 H 11.187059 10.279565 12.426386 11.612946 12.629384 41 H 11.281850 9.556415 12.219912 10.639970 11.934472 42 H 9.202244 8.531745 10.309937 9.714318 10.550347 43 H 2.925390 4.330670 4.264608 5.333170 5.312874 44 H 9.625791 8.149219 10.322747 8.955465 10.020533 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370995 3.258469 0.000000 34 H 10.015315 2.626675 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772423 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102881 2.479090 4.868258 4.902487 1.773788 38 H 8.734733 4.050846 2.617916 3.475169 3.509057 39 H 10.603443 4.332202 4.555523 4.593097 3.573696 40 H 13.989384 4.506359 6.160430 4.656748 6.460749 41 H 13.082470 5.818784 6.625669 6.125802 5.584099 42 H 11.816754 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728046 5.461433 5.941634 44 H 10.988769 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864844 5.947528 7.128836 6.743549 46 H 4.604688 5.593551 4.493771 6.030733 3.873522 47 H 2.681454 8.978769 7.732685 9.162549 8.243655 48 H 2.681888 8.068779 6.699118 8.357977 6.136598 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314824 4.798240 2.500074 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737901 43 H 6.825423 5.583466 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699606 4.735683 7.230593 45 H 8.036327 6.761502 7.502173 9.376745 11.223380 46 H 5.574415 4.970705 4.392883 6.073561 9.528894 47 H 9.776803 8.567550 8.855658 10.818036 13.326406 48 H 7.894962 7.254278 6.452381 8.137888 11.955060 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.905000 4.173174 9.360454 0.000000 45 H 11.717496 9.243608 2.261380 10.099056 0.000000 46 H 8.541888 7.991262 4.803783 7.415897 4.302299 47 H 13.269026 11.115804 4.711871 11.241909 2.453859 48 H 10.584784 10.119077 6.354711 8.923382 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375970773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000621 -0.000002671 -0.000001957 2 9 0.000000391 -0.000002366 -0.000000603 3 9 -0.000000071 0.000000568 -0.000000103 4 8 -0.000000237 0.000001276 0.000000526 5 7 -0.000000100 -0.000001069 0.000002539 6 7 0.000000168 -0.000000059 -0.000001238 7 7 -0.000000515 0.000000145 0.000003475 8 7 -0.000000459 -0.000001131 0.000004643 9 7 -0.000000359 0.000002922 -0.000000060 10 6 -0.000000010 -0.000000052 0.000000118 11 6 0.000000230 -0.000000400 -0.000001457 12 6 0.000000007 -0.000001235 0.000001182 13 6 -0.000000024 0.000000082 0.000000036 14 6 0.000000185 0.000000884 -0.000002508 15 6 0.000000237 -0.000000904 -0.000001464 16 6 0.000000188 -0.000001041 -0.000000339 17 6 -0.000000216 0.000001424 0.000000344 18 6 0.000000299 -0.000000822 -0.000001298 19 6 0.000000180 -0.000000925 -0.000000346 20 6 -0.000000240 0.000001609 0.000000276 21 6 -0.000000093 -0.000001985 0.000003433 22 6 0.000000515 -0.000002223 -0.000001747 23 6 -0.000000056 0.000000419 -0.000000058 24 6 0.000000124 -0.000000027 -0.000001106 25 6 -0.000000536 0.000000001 0.000004544 26 6 0.000000253 -0.000000694 -0.000001294 27 6 -0.000000092 0.000001426 -0.000000596 28 6 0.000000133 0.000000048 -0.000001009 29 6 -0.000000282 0.000002185 -0.000000356 30 6 -0.000000137 0.000001494 -0.000000526 31 6 -0.000000290 0.000002270 -0.000000262 32 1 0.000000412 -0.000001316 -0.000001864 33 1 -0.000000007 -0.000001325 0.000001250 34 1 0.000000219 -0.000002331 0.000000811 35 1 0.000000038 0.000001807 -0.000002201 36 1 0.000000154 0.000001206 -0.000002572 37 1 0.000000373 0.000000573 -0.000003622 38 1 -0.000000358 0.000001288 0.000001553 39 1 -0.000000390 0.000002336 0.000000574 40 1 0.000000317 -0.000001847 -0.000000620 41 1 -0.000000412 0.000002641 0.000000503 42 1 -0.000000016 -0.000002958 0.000003164 43 1 0.000000626 -0.000003038 -0.000001898 44 1 -0.000000783 0.000000852 0.000005392 45 1 0.000000446 -0.000001807 -0.000001633 46 1 -0.000000196 0.000001941 -0.000000466 47 1 0.000000196 -0.000000469 -0.000001178 48 1 -0.000000433 0.000003297 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005392 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000022 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 42 DE= 6.37D-12 DEPred=-1.95D-11 R=-3.26D-01 Trust test=-3.26D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00083 0.00240 0.00321 0.00375 0.00530 Eigenvalues --- 0.00735 0.00965 0.01331 0.01420 0.01480 Eigenvalues --- 0.01745 0.01784 0.01883 0.02001 0.02017 Eigenvalues --- 0.02081 0.02088 0.02111 0.02120 0.02130 Eigenvalues --- 0.02133 0.02149 0.02162 0.02170 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02270 0.02392 Eigenvalues --- 0.02446 0.02558 0.02957 0.03774 0.04603 Eigenvalues --- 0.04769 0.04905 0.05401 0.05513 0.05619 Eigenvalues --- 0.05715 0.05837 0.05922 0.06545 0.07263 Eigenvalues --- 0.07961 0.08186 0.08303 0.09426 0.12602 Eigenvalues --- 0.14067 0.15185 0.15566 0.15971 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16036 0.16077 0.16146 0.16211 0.17099 Eigenvalues --- 0.18136 0.18936 0.19610 0.20170 0.21971 Eigenvalues --- 0.22379 0.22721 0.23011 0.23846 0.23951 Eigenvalues --- 0.24042 0.24413 0.24868 0.24939 0.24996 Eigenvalues --- 0.25164 0.25466 0.25761 0.26004 0.26418 Eigenvalues --- 0.26774 0.28396 0.28724 0.29403 0.30512 Eigenvalues --- 0.31276 0.31693 0.32909 0.34396 0.34432 Eigenvalues --- 0.34551 0.34655 0.34706 0.34824 0.35049 Eigenvalues --- 0.35186 0.35435 0.35473 0.35479 0.35534 Eigenvalues --- 0.35631 0.35685 0.35694 0.35956 0.36070 Eigenvalues --- 0.36168 0.40768 0.41262 0.41323 0.41729 Eigenvalues --- 0.41959 0.42774 0.44030 0.44495 0.45082 Eigenvalues --- 0.45680 0.46144 0.46430 0.46779 0.47158 Eigenvalues --- 0.47177 0.48161 0.49101 0.49646 0.50479 Eigenvalues --- 0.51314 0.53133 0.53783 0.55064 0.59428 Eigenvalues --- 0.62535 0.63944 1.25418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.42669799D-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: 0.64236 0.35764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45579 R11 2.61714 0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 -0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65906 0.00000 -0.00000 0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 0.00000 2.62220 R44 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 -0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 -0.00000 0.00000 -0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 -0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 -0.00000 0.00000 -0.00000 1.96313 A7 1.79258 0.00000 -0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 -0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 -0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 -0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 -0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 0.00000 -0.00000 1.94495 A16 1.97917 0.00000 -0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 -0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 -0.00000 0.00000 1.89631 A25 1.94211 0.00000 -0.00000 0.00000 0.00000 1.94211 A26 1.90688 -0.00000 -0.00000 0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 0.00000 2.14605 A28 2.10954 0.00000 -0.00000 0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 -0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 -0.00000 0.00000 -0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 -0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 -0.00000 0.00000 2.10662 A38 2.19734 0.00000 -0.00000 0.00000 -0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 -0.00000 -0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 0.00000 -0.00000 0.00000 0.00000 2.16151 A42 2.13331 0.00000 0.00000 -0.00000 0.00000 2.13331 A43 2.05869 0.00000 -0.00000 0.00000 -0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 -0.00000 0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 -0.00000 -0.00000 0.00000 0.00000 2.12493 A51 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 0.00000 2.12094 A53 2.09463 0.00000 -0.00000 0.00000 -0.00000 2.09463 A54 1.92953 0.00000 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2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 -0.00000 0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 -0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 -0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 -0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 -0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 A85 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 -0.00000 0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 -0.00000 0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 0.00000 -0.00000 -0.00000 -0.00000 3.13551 D5 -2.79575 -0.00000 0.00000 -0.00000 0.00000 -2.79575 D6 -0.71819 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-3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.500255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785098 2.573015 2 9 0 -3.575943 -1.125950 1.748583 3 9 0 -7.051386 -1.125030 -1.411084 4 8 0 -0.882149 0.266437 -1.285302 5 7 0 -2.115590 2.064145 0.705494 6 7 0 1.549896 -1.023392 0.242608 7 7 0 -1.794344 2.768366 -0.416005 8 7 0 -3.442152 3.817350 0.726049 9 7 0 8.661456 1.011310 -1.651982 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893978 -1.578997 0.258532 12 6 0 -1.436425 0.809748 1.008312 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817066 -2.549937 -0.934181 15 6 0 0.478253 -1.405636 0.870545 16 6 0 -3.986880 -0.904011 0.469164 17 6 0 -3.548266 -0.266489 -1.777161 18 6 0 2.663828 -0.995032 1.065036 19 6 0 -5.327197 -1.132321 0.191434 20 6 0 -4.886036 -0.481845 -2.108331 21 6 0 -3.098638 2.706284 1.366348 22 6 0 2.423530 -1.376949 2.363748 23 6 0 -5.753536 -0.911340 -1.112613 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620981 3.804829 -0.356648 26 6 0 5.141467 -0.594459 1.261481 27 6 0 4.024920 -0.131220 -0.833875 28 6 0 6.350354 -0.188779 0.714243 29 6 0 5.229247 0.276397 -1.392260 30 6 0 6.403534 0.251203 -0.620687 31 6 0 7.648662 0.670279 -1.189752 32 1 0 -1.535274 -2.019415 1.026511 33 1 0 -0.376972 1.023145 1.163577 34 1 0 -1.864326 0.423988 1.932566 35 1 0 -0.165979 -2.147810 -1.711265 36 1 0 -1.809388 -2.719935 -1.358772 37 1 0 -0.415362 -3.512144 -0.605495 38 1 0 -1.066909 1.224723 -1.353732 39 1 0 -2.850961 0.060745 -2.538580 40 1 0 -6.007418 -1.468682 0.964114 41 1 0 -5.253122 -0.322713 -3.115597 42 1 0 -3.519732 2.338876 2.291379 43 1 0 3.112713 -1.438317 3.192795 44 1 0 -2.623619 4.572572 -1.117868 45 1 0 5.124522 -0.935511 2.290764 46 1 0 3.116997 -0.112122 -1.424294 47 1 0 7.255036 -0.211817 1.311680 48 1 0 5.267173 0.615154 -2.421820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463824 0.000000 3 F 8.794691 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155649 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148494 4.814866 7 N 6.016604 4.798462 6.617039 2.801326 1.362676 8 N 7.243452 5.049722 6.482363 4.817481 2.198617 9 N 9.385264 12.879661 15.859237 9.579650 11.082007 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743188 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157606 7.872740 3.048639 4.335279 16 C 5.267598 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026637 4.437268 5.686006 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043804 3.880714 6.165818 4.230475 1.347388 22 C 1.724365 6.036151 10.202297 5.190742 5.932499 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226918 6.624420 25 C 7.160303 5.445781 6.711470 4.050451 2.100844 26 C 4.724800 8.747171 12.493590 6.596302 7.748689 27 C 4.999352 8.088987 11.135771 4.943809 6.700384 28 C 6.102536 10.023947 13.601478 7.517613 8.760590 29 C 6.319481 9.453192 12.360352 6.112340 7.844950 30 C 6.795676 10.348911 13.548196 7.315950 8.810277 31 C 8.223335 11.741040 14.810927 8.540899 10.043677 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341912 3.897981 7.469360 2.612435 2.077573 34 H 3.490569 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967426 2.554004 5.232807 36 H 4.789701 3.913714 5.479508 3.127873 5.219422 37 H 3.803961 4.607047 7.098176 3.867519 5.975321 38 H 5.274529 4.630905 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964484 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507536 6.178952 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238467 6.766762 44 H 8.093217 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719423 12.727621 7.093168 7.995639 46 H 4.932210 7.475992 10.218717 4.019428 6.054098 47 H 6.799630 10.878265 14.591817 8.554930 9.662096 48 H 7.142310 9.930982 12.481856 6.263181 8.147690 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674205 12.650147 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444376 1.555467 13 C 4.697323 3.474569 4.468205 11.870332 1.542534 14 C 3.052488 5.432120 7.084475 10.150867 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759618 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277041 2.560811 18 C 1.384932 6.019298 7.781833 6.883250 4.474003 19 C 6.878146 5.297678 5.323388 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637166 3.858662 21 C 6.064828 2.209483 1.327574 12.258999 3.632192 22 C 2.321093 6.534611 8.004313 7.793689 4.859775 23 C 7.428949 5.449835 5.575274 14.552645 4.346410 24 C 2.463842 6.714886 8.607158 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695086 4.164699 26 C 3.757855 7.888475 9.665881 4.843251 6.870242 27 C 2.842628 6.515064 8.589630 4.844805 5.639255 28 C 4.895244 8.738322 10.580282 3.518583 7.969277 29 C 4.230824 7.516237 9.603058 3.519604 6.931625 30 C 5.091923 8.578066 10.557870 2.596063 8.003275 31 C 6.489617 9.704176 11.686767 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957925 2.747693 4.170651 9.466821 2.167435 34 H 4.075264 3.319155 3.931936 11.134901 2.198860 35 H 2.833048 5.338358 7.228896 9.375882 2.851616 36 H 4.089922 5.568706 7.053261 11.119656 2.787020 37 H 3.282591 6.432908 8.040892 10.195362 3.518846 38 H 3.801314 1.947134 4.085216 9.735275 1.947685 39 H 5.317697 3.599024 5.011925 11.585567 2.724557 40 H 7.604725 6.132479 5.880425 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054795 4.728656 42 H 6.418990 3.239036 2.154567 12.872213 4.037363 43 H 3.364248 7.402624 8.756319 7.762801 5.882145 44 H 7.112239 2.106055 2.154156 11.845708 5.001516 45 H 4.120755 8.301567 9.920984 5.643160 7.162982 46 H 2.462678 5.782313 7.942743 5.661710 4.860366 47 H 5.860904 9.682855 11.445828 3.501050 8.947069 48 H 4.858205 7.650140 9.798749 3.502963 7.255015 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658442 4.951854 18 C 3.694515 4.480237 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770085 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591965 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196920 6.730866 8.383479 6.644468 4.749358 27 C 5.242611 5.839980 7.099696 5.413418 4.136186 28 C 7.390583 7.856045 9.488040 7.724266 5.998894 29 C 6.607683 7.104814 8.370362 6.689985 5.524623 30 C 7.574717 8.026865 9.489836 7.751241 6.330706 31 C 8.951730 9.348248 10.790283 9.061107 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658978 43 H 4.968225 5.524529 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384856 6.909171 8.651812 6.950476 4.881174 46 H 4.590375 5.244146 6.256782 4.654031 3.728596 47 H 8.329750 8.756547 10.470767 8.698824 6.895258 48 H 7.068123 7.532721 8.616773 7.017751 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850349 1.474339 9.307500 9.221419 25 C 4.972003 4.410594 7.279358 5.656806 5.155040 26 C 9.167896 9.211535 2.517488 10.536946 10.579184 27 C 8.153776 7.632905 2.490905 9.461267 9.008458 28 C 10.364846 10.207634 3.789930 11.727267 11.589187 29 C 9.476036 8.802704 3.773090 10.767130 10.168905 30 C 10.511090 10.032136 4.287209 11.839921 11.410733 31 C 11.858172 11.251390 5.718907 13.173078 12.621008 32 H 2.750480 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513114 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823941 4.176735 5.126413 35 H 4.571717 3.870862 4.128504 5.593716 5.021159 36 H 3.373485 3.036140 5.372131 4.159163 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047307 2.925771 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978184 3.405497 1.083817 42 H 3.749001 4.831331 7.131289 4.441386 5.401917 43 H 7.622853 8.392990 2.219315 8.962918 9.643483 44 H 5.862603 4.970528 7.982505 6.447435 5.625538 45 H 9.291764 9.602752 2.749721 10.662287 10.943908 46 H 7.394413 6.676382 2.679860 8.657702 8.040718 47 H 11.294674 11.236336 4.664059 12.665500 12.616458 48 H 9.813417 8.882839 4.639856 11.050948 10.217109 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829239 2.544865 9.850677 0.000000 25 C 2.098493 7.726479 5.711972 7.948388 0.000000 26 C 8.877231 3.035534 11.155170 1.407115 9.067948 27 C 7.977311 3.786962 9.813485 1.406565 7.738749 28 C 9.904043 4.421827 12.262285 2.431996 9.878287 29 C 9.103182 4.971236 11.050359 2.432367 8.668818 30 C 10.013341 5.234325 12.222432 2.813037 9.702569 31 C 11.233140 6.642327 13.495421 4.244750 10.769636 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878618 6.150667 4.666771 3.883867 34 H 2.655749 4.670654 5.116851 6.078346 4.152483 35 H 6.452473 4.889326 5.753958 4.937972 6.579965 36 H 6.207438 5.794684 4.346022 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384818 7.646226 38 H 3.704292 5.724641 5.156101 5.649564 3.172738 39 H 4.723206 7.343027 3.376873 7.483334 4.339571 40 H 5.104227 8.546829 2.165152 10.016717 6.404864 41 H 5.822753 9.490291 2.146821 9.898794 5.619303 42 H 1.080736 7.009634 5.209697 8.222031 3.157343 43 H 7.687295 1.079842 9.870391 2.952233 8.541919 44 H 3.143247 8.543546 6.314246 8.509138 1.081153 45 H 9.040884 2.737801 11.398057 2.167582 9.458987 46 H 7.373277 4.053387 8.911916 2.150086 7.028995 47 H 10.757177 5.080140 13.251018 3.414197 10.791315 48 H 9.418589 5.912397 11.202688 3.414756 8.755680 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751470 4.969812 6.850371 6.206418 7.053705 34 H 7.111169 6.530289 8.327110 7.835498 8.654852 35 H 6.278464 4.732873 7.223813 5.923428 7.078356 36 H 7.726433 6.404383 8.791219 7.649935 8.764960 37 H 6.548041 5.585599 7.652540 6.843511 7.788476 38 H 6.978015 5.294861 7.828811 6.367290 7.569188 39 H 8.874044 7.086650 9.762546 8.163964 9.453055 40 H 11.187061 10.279561 12.426387 11.612942 12.629383 41 H 11.281850 9.556411 12.219912 10.639966 11.934470 42 H 9.202256 8.531728 10.309946 9.714301 10.550342 43 H 2.925391 4.330669 4.264608 5.333168 5.312874 44 H 9.625803 8.149196 10.322755 8.955440 10.020524 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370991 3.258469 0.000000 34 H 10.015312 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285346 4.772424 0.000000 36 H 10.048723 2.501088 4.735473 4.551941 1.775492 37 H 9.102884 2.479090 4.868258 4.902487 1.773788 38 H 8.734728 4.050846 2.617917 3.475170 3.509057 39 H 10.603440 4.332202 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160430 4.656748 6.460749 41 H 13.082467 5.818784 6.625669 6.125802 5.584098 42 H 11.816748 4.953046 3.588875 2.556544 6.884706 43 H 6.650393 5.160837 4.728047 5.461436 5.941633 44 H 10.988759 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864843 5.947548 7.128853 6.743538 46 H 4.604688 5.593553 4.493744 6.030713 3.873540 47 H 2.681454 8.978768 7.732698 9.162561 8.243647 48 H 2.681888 8.068780 6.699097 8.357960 6.136611 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583465 6.725469 8.406025 9.388543 44 H 7.341776 8.396520 3.699605 4.735683 7.230594 45 H 8.036317 6.761485 7.502185 9.376749 11.223385 46 H 5.574429 4.970728 4.392858 6.073552 9.528887 47 H 9.776797 8.567539 8.855666 10.818039 13.326410 48 H 7.894973 7.254297 6.452362 8.137880 11.955054 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536963 7.685641 0.000000 44 H 5.905000 4.173174 9.360455 0.000000 45 H 11.717498 9.243633 2.261382 10.099081 0.000000 46 H 8.541882 7.991233 4.803782 7.415857 4.302299 47 H 13.269027 11.115821 4.711872 11.241927 2.453860 48 H 10.584778 10.119049 6.354710 8.923343 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376831921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3353 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000594 -0.000002688 -0.000001930 2 9 0.000000396 -0.000002371 -0.000000599 3 9 -0.000000053 0.000000571 -0.000000099 4 8 -0.000000229 0.000001251 0.000000520 5 7 -0.000000180 -0.000001037 0.000002603 6 7 0.000000190 -0.000000068 -0.000001224 7 7 -0.000000425 0.000000205 0.000003332 8 7 -0.000000391 -0.000001269 0.000004687 9 7 -0.000000429 0.000002895 -0.000000029 10 6 0.000000001 -0.000000067 0.000000064 11 6 0.000000235 -0.000000407 -0.000001473 12 6 0.000000021 -0.000001289 0.000001174 13 6 -0.000000011 0.000000103 0.000000042 14 6 0.000000192 0.000000876 -0.000002517 15 6 0.000000299 -0.000000886 -0.000001463 16 6 0.000000170 -0.000001043 -0.000000305 17 6 -0.000000224 0.000001427 0.000000324 18 6 0.000000261 -0.000000801 -0.000001359 19 6 0.000000177 -0.000000927 -0.000000351 20 6 -0.000000250 0.000001607 0.000000280 21 6 -0.000000200 -0.000001884 0.000003481 22 6 0.000000522 -0.000002225 -0.000001749 23 6 -0.000000065 0.000000419 -0.000000065 24 6 0.000000139 -0.000000031 -0.000001071 25 6 -0.000000582 0.000000024 0.000004574 26 6 0.000000197 -0.000000694 -0.000001283 27 6 -0.000000129 0.000001400 -0.000000586 28 6 0.000000109 0.000000034 -0.000000927 29 6 -0.000000333 0.000002172 -0.000000403 30 6 -0.000000185 0.000001481 -0.000000515 31 6 -0.000000068 0.000002346 -0.000000363 32 1 0.000000399 -0.000001319 -0.000001852 33 1 0.000000025 -0.000001318 0.000001251 34 1 0.000000207 -0.000002342 0.000000827 35 1 0.000000032 0.000001807 -0.000002187 36 1 0.000000153 0.000001207 -0.000002570 37 1 0.000000369 0.000000582 -0.000003619 38 1 -0.000000377 0.000001301 0.000001578 39 1 -0.000000384 0.000002340 0.000000568 40 1 0.000000320 -0.000001847 -0.000000623 41 1 -0.000000411 0.000002643 0.000000504 42 1 0.000000011 -0.000002946 0.000003119 43 1 0.000000633 -0.000003041 -0.000001885 44 1 -0.000000773 0.000000835 0.000005397 45 1 0.000000442 -0.000001784 -0.000001636 46 1 -0.000000193 0.000001921 -0.000000470 47 1 0.000000221 -0.000000447 -0.000001162 48 1 -0.000000422 0.000003284 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005397 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000020 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 43 DE= -1.46D-11 DEPred=-4.50D-12 R= 3.23D+00 Trust test= 3.23D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00080 0.00239 0.00338 0.00351 0.00534 Eigenvalues --- 0.00735 0.00965 0.01333 0.01436 0.01481 Eigenvalues --- 0.01744 0.01796 0.01893 0.02001 0.02017 Eigenvalues --- 0.02081 0.02088 0.02112 0.02120 0.02130 Eigenvalues --- 0.02134 0.02149 0.02162 0.02172 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02271 0.02392 Eigenvalues --- 0.02446 0.02553 0.02958 0.03774 0.04516 Eigenvalues --- 0.04780 0.04915 0.05392 0.05514 0.05619 Eigenvalues --- 0.05673 0.05834 0.05956 0.06550 0.07265 Eigenvalues --- 0.07962 0.08221 0.08303 0.09428 0.12617 Eigenvalues --- 0.14067 0.15176 0.15594 0.15972 0.15997 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16017 Eigenvalues --- 0.16037 0.16078 0.16144 0.16215 0.17104 Eigenvalues --- 0.18126 0.18937 0.19533 0.20093 0.21971 Eigenvalues --- 0.22376 0.22716 0.23072 0.23853 0.23957 Eigenvalues --- 0.24062 0.24409 0.24867 0.24944 0.24997 Eigenvalues --- 0.25168 0.25461 0.25762 0.26007 0.26415 Eigenvalues --- 0.26817 0.28405 0.28730 0.29433 0.30572 Eigenvalues --- 0.31301 0.31702 0.32870 0.34390 0.34432 Eigenvalues --- 0.34551 0.34648 0.34712 0.34821 0.35044 Eigenvalues --- 0.35191 0.35435 0.35477 0.35489 0.35534 Eigenvalues --- 0.35632 0.35686 0.35696 0.35955 0.36074 Eigenvalues --- 0.36156 0.40842 0.41285 0.41342 0.41730 Eigenvalues --- 0.41959 0.42769 0.44015 0.44493 0.45102 Eigenvalues --- 0.45689 0.46143 0.46436 0.46789 0.47163 Eigenvalues --- 0.47179 0.48144 0.49160 0.49657 0.50619 Eigenvalues --- 0.51316 0.53145 0.53822 0.55069 0.59467 Eigenvalues --- 0.62451 0.64042 1.25541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.76181926D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.02773670D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 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2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07130 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 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-0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-9.483419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785100 2.573003 2 9 0 -3.575938 -1.125966 1.748576 3 9 0 -7.051388 -1.125023 -1.411084 4 8 0 -0.882153 0.266453 -1.285301 5 7 0 -2.115594 2.064142 0.705513 6 7 0 1.549898 -1.023393 0.242599 7 7 0 -1.794351 2.768375 -0.415979 8 7 0 -3.442164 3.817340 0.726083 9 7 0 8.661469 1.011282 -1.651984 10 6 0 -1.571930 -0.220242 -0.149371 11 6 0 -0.893976 -1.578994 0.258517 12 6 0 -1.436425 0.809744 1.008318 13 6 0 -3.058004 -0.467614 -0.480734 14 6 0 -0.817062 -2.549924 -0.934205 15 6 0 0.478254 -1.405636 0.870533 16 6 0 -3.986879 -0.904015 0.469160 17 6 0 -3.548270 -0.266472 -1.777160 18 6 0 2.663828 -0.995030 1.065030 19 6 0 -5.327196 -1.132326 0.191431 20 6 0 -4.886040 -0.481828 -2.108329 21 6 0 -3.098644 2.706271 1.366373 22 6 0 2.423527 -1.376948 2.363742 23 6 0 -5.753537 -0.911334 -1.112614 24 6 0 3.958287 -0.571922 0.500201 25 6 0 -2.620994 3.804832 -0.356615 26 6 0 5.141453 -0.594379 1.261507 27 6 0 4.024942 -0.131305 -0.833905 28 6 0 6.350342 -0.188706 0.714268 29 6 0 5.229271 0.276305 -1.392290 30 6 0 6.403541 0.251189 -0.620689 31 6 0 7.648673 0.670257 -1.189754 32 1 0 -1.535272 -2.019421 1.026492 33 1 0 -0.376973 1.023142 1.163581 34 1 0 -1.864323 0.423975 1.932571 35 1 0 -0.165976 -2.147788 -1.711285 36 1 0 -1.809383 -2.719921 -1.358797 37 1 0 -0.415354 -3.512132 -0.605528 38 1 0 -1.066916 1.224738 -1.353724 39 1 0 -2.850967 0.060770 -2.538577 40 1 0 -6.007414 -1.468695 0.964109 41 1 0 -5.253128 -0.322687 -3.115593 42 1 0 -3.519736 2.338854 2.291401 43 1 0 3.112707 -1.438322 3.192790 44 1 0 -2.623635 4.572581 -1.117828 45 1 0 5.124493 -0.935357 2.290813 46 1 0 3.117031 -0.112267 -1.424345 47 1 0 7.255011 -0.211682 1.311728 48 1 0 5.267212 0.614995 -2.421871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463813 0.000000 3 F 8.794684 4.697042 0.000000 4 O 4.668647 4.289490 6.325463 0.000000 5 N 5.155637 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343472 8.759402 3.148501 4.814872 7 N 6.016595 4.798463 6.617040 2.801328 1.362676 8 N 7.243439 5.049719 6.482355 4.817481 2.198617 9 N 9.385265 12.879665 15.859246 9.579663 11.082029 10 C 3.912030 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743177 2.978670 6.412849 2.421378 1.458243 13 C 5.064389 2.381493 4.152692 2.433210 2.950442 14 C 3.921305 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048641 4.335277 16 C 5.267590 1.361999 3.602135 3.753325 3.516749 17 C 6.308913 3.629092 3.625322 2.762989 3.694317 18 C 2.553012 6.278460 10.026637 4.437272 5.686005 19 C 6.570203 2.343426 2.353921 4.888325 4.560271 20 C 7.450211 4.123955 2.364018 4.155527 4.698408 21 C 6.043790 3.880712 6.165814 4.230474 1.347388 22 C 1.724365 6.036141 10.202293 5.190742 5.932489 23 C 7.535922 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657020 11.188023 5.226925 6.624425 25 C 7.160293 5.445780 6.711465 4.050450 2.100844 26 C 4.724799 8.747156 12.493586 6.596294 7.748650 27 C 4.999353 8.089001 11.135784 4.943840 6.700445 28 C 6.102536 10.023936 13.601477 7.517608 8.760563 29 C 6.319482 9.453206 12.360366 6.112368 7.845009 30 C 6.795677 10.348913 13.548203 7.315961 8.810293 31 C 8.223336 11.741043 14.810935 8.540912 10.043697 32 H 2.778626 2.341792 6.096660 3.316047 4.137062 33 H 3.341903 3.897982 7.469359 2.612434 2.077573 34 H 3.490554 2.316419 6.362787 3.368110 2.063723 35 H 4.398463 4.964132 6.967429 2.554003 5.232807 36 H 4.789704 3.913717 5.479512 3.127872 5.219424 37 H 3.803968 4.607048 7.098179 3.867518 5.975321 38 H 5.274526 4.630904 6.429508 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883090 40 H 6.964475 2.577776 2.617161 5.859939 5.262516 41 H 8.406659 5.207530 2.604387 4.775194 5.490166 42 H 5.950917 3.507533 6.178948 4.903518 2.135913 43 H 2.456336 6.849912 11.162555 6.238467 6.766752 44 H 8.093208 6.449542 7.221751 4.647962 3.142443 45 H 4.454133 8.719395 12.727611 7.093147 7.995563 46 H 4.932212 7.476019 10.218738 4.019483 6.054206 47 H 6.799630 10.878245 14.591811 8.554917 9.662044 48 H 7.142312 9.931006 12.481877 6.263223 8.147783 6 7 8 9 10 6 N 0.000000 7 N 5.098552 0.000000 8 N 6.970448 2.262725 0.000000 9 N 7.635691 10.674233 12.650182 0.000000 10 C 3.247230 3.008718 4.535005 10.416187 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586759 2.448054 3.626056 10.444390 1.555467 13 C 4.697326 3.474570 4.468201 11.870342 1.542534 14 C 3.052485 5.432122 7.084474 10.150858 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542696 4.367734 4.759614 12.967201 2.584976 17 C 5.535672 3.760231 4.791138 12.277053 2.560810 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297679 5.323382 14.271509 3.879441 20 C 6.873242 4.794414 5.348038 13.637178 3.858661 21 C 6.064833 2.209483 1.327574 12.259026 3.632191 22 C 2.321093 6.534603 8.004304 7.793690 4.859771 23 C 7.428952 5.449836 5.575267 14.552655 4.346410 24 C 2.463842 6.714894 8.607166 5.409099 5.579330 25 C 6.408366 1.327067 1.358938 11.695122 4.164698 26 C 3.757857 7.888437 9.665838 4.843252 6.870230 27 C 2.842626 6.515134 8.589705 4.844805 5.639280 28 C 4.895246 8.738295 10.580251 3.518584 7.969270 29 C 4.230822 7.516306 9.603136 3.519605 6.931648 30 C 5.091923 8.578087 10.557895 2.596063 8.003283 31 C 6.489618 9.704201 11.686797 1.164350 9.321744 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957929 2.747692 4.170653 9.466835 2.167434 34 H 4.075265 3.319155 3.931936 11.134911 2.198861 35 H 2.833046 5.338359 7.228895 9.375874 2.851616 36 H 4.089920 5.568709 7.053260 11.119648 2.787021 37 H 3.282584 6.432909 8.040891 10.195345 3.518847 38 H 3.801323 1.947136 4.085215 9.735296 1.947685 39 H 5.317703 3.599025 5.011919 11.585582 2.724557 40 H 7.604725 6.132480 5.880419 15.105309 4.740463 41 H 7.619029 5.367096 5.931095 14.054808 4.728656 42 H 6.418994 3.239035 2.154567 12.872237 4.037361 43 H 3.364248 7.402617 8.756310 7.762805 5.882141 44 H 7.112248 2.106055 2.154156 11.845748 5.001515 45 H 4.120759 8.301491 9.920893 5.643160 7.162958 46 H 2.462673 5.782437 7.942871 5.661711 4.860409 47 H 5.860906 9.682802 11.445765 3.501050 8.947054 48 H 4.858202 7.650249 9.798870 3.502963 7.255049 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119692 1.398411 3.837472 4.511112 17 C 3.593323 3.657460 1.400549 3.658445 4.951854 18 C 3.694516 4.480234 5.950372 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859830 5.851421 20 C 4.768890 4.825090 2.447648 4.712979 6.205053 21 C 4.944836 2.547153 3.672465 6.174614 5.472461 22 C 3.934287 4.638752 6.242204 4.770088 2.452464 23 C 5.093241 5.108612 2.803936 5.204383 6.558386 24 C 4.961558 5.591967 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296531 6.631040 6.185483 26 C 6.196923 6.730835 8.383470 6.644486 4.749360 27 C 5.242608 5.840024 7.099716 5.413388 4.136185 28 C 7.390585 7.856023 9.488034 7.724279 5.998896 29 C 6.607681 7.104856 8.370381 6.689958 5.524622 30 C 7.574717 8.026875 9.489843 7.751234 6.330707 31 C 8.951730 9.348261 10.790292 9.061100 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803131 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836168 4.261365 3.156432 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722979 38 H 3.238850 2.426520 2.755104 3.806113 3.775412 39 H 3.787134 3.891318 2.134660 3.677840 4.985589 40 H 5.163068 5.107561 3.433475 5.631377 6.486649 41 H 5.653772 5.732038 3.432499 5.421966 7.064752 42 H 5.135832 2.885249 3.971674 6.450513 5.658974 43 H 4.968225 5.524520 7.246705 5.806103 3.512021 44 H 6.536661 4.482065 5.098837 7.350340 7.022420 45 H 6.384862 6.909111 8.651793 6.950513 4.881178 46 H 4.590370 5.244227 6.256815 4.653976 3.728594 47 H 8.329753 8.756508 10.470755 8.698847 6.895260 48 H 7.068118 7.532786 8.616802 7.017709 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349846 6.855401 4.591487 5.043046 22 C 6.701224 7.351365 1.374866 8.053103 8.615708 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850354 1.474339 9.307501 9.221424 25 C 4.972000 4.410590 7.279361 5.656802 5.155035 26 C 9.167885 9.211530 2.517489 10.536938 10.579181 27 C 8.153792 7.632924 2.490904 9.461281 9.008475 28 C 10.364838 10.207633 3.789931 11.727261 11.589187 29 C 9.476052 8.802724 3.773090 10.767144 10.168923 30 C 10.511094 10.032145 4.287210 11.839926 11.410742 31 C 11.858178 11.251401 5.718908 13.173084 12.621018 32 H 2.750477 3.871105 4.322418 3.982832 4.839312 33 H 4.150612 4.513112 3.650917 5.485966 5.770790 34 H 2.900064 4.132129 4.823935 4.176737 5.126414 35 H 4.571719 3.870866 4.128506 5.593718 5.021162 36 H 3.373489 3.036143 5.372132 4.159167 3.877716 37 H 4.551155 4.660707 4.313691 5.515869 5.606085 38 H 4.047305 2.925769 4.969526 5.108154 4.250589 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168203 8.978187 3.405497 1.083817 42 H 3.748998 4.831327 7.131285 4.441382 5.401912 43 H 7.622845 8.392988 2.219316 8.962910 9.643480 44 H 5.862600 4.970524 7.982508 6.447431 5.625533 45 H 9.291743 9.602740 2.749723 10.662270 10.943898 46 H 7.394442 6.676413 2.679860 8.657726 8.040744 47 H 11.294659 11.236329 4.664060 12.665488 12.616453 48 H 9.813442 8.882868 4.639856 11.050970 10.217135 21 22 23 24 25 21 C 0.000000 22 C 6.939869 0.000000 23 C 5.126489 8.897540 0.000000 24 C 7.829244 2.544865 9.850680 0.000000 25 C 2.098493 7.726472 5.711968 7.948398 0.000000 26 C 8.877189 3.035532 11.155165 1.407115 9.067908 27 C 7.977376 3.786964 9.813500 1.406565 7.738827 28 C 9.904012 4.421827 12.262282 2.431996 9.878259 29 C 9.103247 4.971238 11.050374 2.432367 8.668897 30 C 10.013360 5.234327 12.222439 2.813037 9.702595 31 C 11.233163 6.642329 13.495429 4.244751 10.769668 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206484 3.878609 6.150667 4.666773 3.883868 34 H 2.655749 4.670640 5.116853 6.078344 4.152483 35 H 6.452473 4.889331 5.753961 4.937972 6.579964 36 H 6.207439 5.794686 4.346027 6.429291 6.650976 37 H 7.053862 4.629775 5.959655 5.384813 7.646225 38 H 3.704292 5.724640 5.156099 5.649574 3.172738 39 H 4.723203 7.343027 3.376873 7.483342 4.339567 40 H 5.104224 8.546821 2.165151 10.016716 6.404861 41 H 5.822749 9.490290 2.146821 9.898800 5.619297 42 H 1.080736 7.009621 5.209693 8.222033 3.157344 43 H 7.687284 1.079842 9.870385 2.952234 8.541912 44 H 3.143247 8.543540 6.314241 8.509150 1.081153 45 H 9.040798 2.737798 11.398045 2.167583 9.458902 46 H 7.373390 4.053389 8.911940 2.150086 7.029129 47 H 10.757119 5.080139 13.251010 3.414197 10.791257 48 H 9.418692 5.912399 11.202711 3.414756 8.755805 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831151 6.159710 8.101351 7.541876 8.419835 33 H 5.751433 4.969864 6.850344 6.206465 7.053716 34 H 7.111136 6.530326 8.327085 7.835532 8.654858 35 H 6.278485 4.732842 7.223829 5.923400 7.078350 36 H 7.726450 6.404357 8.791231 7.649911 8.764954 37 H 6.548069 5.585551 7.652559 6.843466 7.788462 38 H 6.977998 5.294911 7.828801 6.367337 7.569206 39 H 8.874043 7.086673 9.762547 8.163986 9.453067 40 H 11.187051 10.279574 12.426380 11.612955 12.629387 41 H 11.281849 9.556428 12.219914 10.639983 11.934480 42 H 9.202213 8.531787 10.309915 9.714361 10.550358 43 H 2.925389 4.330674 4.264608 5.333173 5.312877 44 H 9.625763 8.149278 10.322728 8.955527 10.020554 45 H 1.084447 3.408720 2.132061 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371004 3.258471 0.000000 34 H 10.015321 2.626678 1.778357 0.000000 35 H 8.323587 3.063800 4.285343 4.772424 0.000000 36 H 10.048716 2.501088 4.735473 4.551944 1.775492 37 H 9.102869 2.479091 4.868257 4.902488 1.773788 38 H 8.734748 4.050846 2.617917 3.475170 3.509056 39 H 10.603454 4.332201 4.555523 4.593098 3.573698 40 H 13.989387 4.506356 6.160431 4.656751 6.460751 41 H 13.082479 5.818782 6.625668 6.125803 5.584102 42 H 11.816768 4.953044 3.588877 2.556543 6.884704 43 H 6.650397 5.160836 4.728039 5.461422 5.941637 44 H 10.988796 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864850 5.947478 7.128791 6.743577 46 H 4.604688 5.593546 4.493838 6.030781 3.873476 47 H 2.681454 8.978772 7.732652 9.162519 8.243674 48 H 2.681888 8.068775 6.699169 8.358016 6.136564 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195157 4.736509 2.437527 0.000000 40 H 4.958318 6.157152 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798237 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381970 4.737898 43 H 6.825424 5.583469 6.725469 8.406025 9.388533 44 H 7.341775 8.396520 3.699605 4.735678 7.230591 45 H 8.036352 6.761543 7.502147 9.376740 11.223366 46 H 5.574380 4.970642 4.392947 6.073588 9.528909 47 H 9.776819 8.567575 8.855642 10.818035 13.326396 48 H 7.894934 7.254228 6.452433 8.137912 11.955074 41 42 43 44 45 41 H 0.000000 42 H 6.270887 0.000000 43 H 10.536960 7.685627 0.000000 44 H 5.904994 4.173174 9.360450 0.000000 45 H 11.717492 9.243546 2.261375 10.098996 0.000000 46 H 8.541907 7.991335 4.803787 7.415997 4.302299 47 H 13.269025 11.115762 4.711870 11.241867 2.453858 48 H 10.584802 10.119144 6.354716 8.923479 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375017186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2263 2105. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000492 -0.000002466 -0.000001888 2 9 0.000000334 -0.000002366 -0.000000629 3 9 -0.000000154 0.000000559 -0.000000123 4 8 -0.000000149 0.000001249 0.000000449 5 7 -0.000000160 -0.000000855 0.000002764 6 7 0.000000015 0.000000127 -0.000001091 7 7 -0.000000612 -0.000000047 0.000002974 8 7 -0.000000377 -0.000001262 0.000004676 9 7 -0.000000450 0.000002894 0.000000002 10 6 -0.000000019 -0.000000076 0.000000253 11 6 0.000000187 -0.000000321 -0.000001440 12 6 0.000000148 -0.000001193 0.000001182 13 6 -0.000000103 0.000000110 -0.000000196 14 6 0.000000202 0.000000818 -0.000002626 15 6 0.000000524 -0.000001156 -0.000001614 16 6 0.000000198 -0.000001087 -0.000000167 17 6 -0.000000254 0.000001425 0.000000329 18 6 0.000000251 -0.000000816 -0.000001330 19 6 0.000000115 -0.000000921 -0.000000351 20 6 -0.000000286 0.000001584 0.000000312 21 6 -0.000000205 -0.000002133 0.000003382 22 6 0.000000521 -0.000002413 -0.000001680 23 6 0.000000119 0.000000462 -0.000000099 24 6 0.000000176 -0.000000015 -0.000001099 25 6 -0.000000413 0.000000151 0.000004806 26 6 0.000000380 -0.000000663 -0.000001276 27 6 -0.000000127 0.000001468 -0.000000752 28 6 0.000000021 0.000000026 -0.000001016 29 6 -0.000000174 0.000002171 -0.000000231 30 6 -0.000000125 0.000001511 -0.000000565 31 6 -0.000000279 0.000002279 -0.000000323 32 1 0.000000454 -0.000001312 -0.000001846 33 1 0.000000002 -0.000001292 0.000001285 34 1 0.000000186 -0.000002382 0.000000785 35 1 0.000000014 0.000001826 -0.000002150 36 1 0.000000139 0.000001226 -0.000002562 37 1 0.000000337 0.000000598 -0.000003599 38 1 -0.000000327 0.000001330 0.000001626 39 1 -0.000000358 0.000002313 0.000000623 40 1 0.000000331 -0.000001854 -0.000000599 41 1 -0.000000439 0.000002636 0.000000505 42 1 -0.000000046 -0.000002912 0.000003119 43 1 0.000000693 -0.000003015 -0.000001937 44 1 -0.000000777 0.000000846 0.000005372 45 1 0.000000419 -0.000001832 -0.000001632 46 1 -0.000000192 0.000001948 -0.000000454 47 1 0.000000224 -0.000000477 -0.000001158 48 1 -0.000000458 0.000003309 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005372 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000055 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 44 DE= 9.09D-12 DEPred=-9.48D-12 R=-9.59D-01 Trust test=-9.59D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00077 0.00240 0.00331 0.00377 0.00529 Eigenvalues --- 0.00735 0.00966 0.01329 0.01422 0.01481 Eigenvalues --- 0.01745 0.01788 0.01885 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02111 0.02120 0.02130 Eigenvalues --- 0.02134 0.02149 0.02162 0.02171 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02271 0.02392 Eigenvalues --- 0.02447 0.02556 0.02957 0.03775 0.04653 Eigenvalues --- 0.04767 0.04902 0.05411 0.05513 0.05620 Eigenvalues --- 0.05737 0.05835 0.05950 0.06545 0.07282 Eigenvalues --- 0.07970 0.08179 0.08303 0.09425 0.12590 Eigenvalues --- 0.14056 0.15186 0.15526 0.15972 0.15997 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16015 Eigenvalues --- 0.16036 0.16077 0.16142 0.16215 0.17095 Eigenvalues --- 0.18135 0.18906 0.19594 0.20212 0.21973 Eigenvalues --- 0.22382 0.22726 0.22979 0.23849 0.23948 Eigenvalues --- 0.24038 0.24411 0.24862 0.24940 0.24996 Eigenvalues --- 0.25165 0.25467 0.25759 0.25998 0.26414 Eigenvalues --- 0.26770 0.28410 0.28742 0.29385 0.30557 Eigenvalues --- 0.31319 0.31717 0.33090 0.34397 0.34431 Eigenvalues --- 0.34551 0.34658 0.34709 0.34833 0.35049 Eigenvalues --- 0.35193 0.35435 0.35470 0.35482 0.35534 Eigenvalues --- 0.35631 0.35685 0.35695 0.35955 0.36073 Eigenvalues --- 0.36191 0.40784 0.41257 0.41312 0.41735 Eigenvalues --- 0.41955 0.42761 0.44035 0.44493 0.45123 Eigenvalues --- 0.45684 0.46141 0.46423 0.46776 0.47150 Eigenvalues --- 0.47182 0.48186 0.49110 0.49643 0.50470 Eigenvalues --- 0.51308 0.53111 0.53771 0.55082 0.59521 Eigenvalues --- 0.62536 0.63954 1.25455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.40882441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.35575 0.64425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 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2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 -0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 -0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 -0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 -0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 -0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 -0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 -0.00000 -0.00000 -0.00000 3.11306 D3 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 -0.00000 0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71820 0.00000 0.00000 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0.00611 D25 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 -0.00000 -0.00000 -0.00000 -0.00000 -0.92236 D31 1.25291 -0.00000 -0.00000 -0.00000 -0.00000 1.25291 D32 -2.98310 -0.00000 -0.00000 -0.00000 -0.00000 -2.98310 D33 -2.99005 -0.00000 -0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 -0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 -0.00000 -0.00000 -0.00000 1.23240 D36 1.17194 -0.00000 -0.00000 -0.00000 -0.00000 1.17194 D37 -2.93597 -0.00000 -0.00000 -0.00000 -0.00000 -2.93598 D38 -0.88880 0.00000 -0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 0.00000 -0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 -0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03653 0.00000 -0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08645 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 0.00000 0.00001 0.00000 0.00001 -3.13865 D87 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D88 0.00050 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07704 0.00000 0.00004 -0.00000 0.00004 -3.07700 D90 0.06520 0.00000 0.00004 -0.00000 0.00004 0.06525 D91 0.06709 0.00000 0.00005 -0.00000 0.00005 0.06713 D92 -3.07385 0.00000 0.00005 -0.00000 0.00005 -3.07381 D93 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 -0.00000 0.00000 0.00000 0.00175 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.158151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785101 2.573011 2 9 0 -3.575942 -1.125955 1.748581 3 9 0 -7.051387 -1.125026 -1.411085 4 8 0 -0.882150 0.266442 -1.285301 5 7 0 -2.115591 2.064143 0.705500 6 7 0 1.549896 -1.023392 0.242606 7 7 0 -1.794346 2.768368 -0.415997 8 7 0 -3.442153 3.817348 0.726061 9 7 0 8.661459 1.011304 -1.651982 10 6 0 -1.571929 -0.220246 -0.149369 11 6 0 -0.893977 -1.578997 0.258528 12 6 0 -1.436425 0.809746 1.008314 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817066 -2.549934 -0.934188 15 6 0 0.478253 -1.405637 0.870541 16 6 0 -3.986880 -0.904012 0.469163 17 6 0 -3.548267 -0.266483 -1.777161 18 6 0 2.663828 -0.995032 1.065034 19 6 0 -5.327197 -1.132322 0.191433 20 6 0 -4.886037 -0.481839 -2.108331 21 6 0 -3.098638 2.706280 1.366356 22 6 0 2.423530 -1.376951 2.363745 23 6 0 -5.753536 -0.911337 -1.112614 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620983 3.804830 -0.356637 26 6 0 5.141462 -0.594431 1.261490 27 6 0 4.024927 -0.131249 -0.833885 28 6 0 6.350349 -0.188753 0.714251 29 6 0 5.229254 0.276367 -1.392270 30 6 0 6.403536 0.251200 -0.620688 31 6 0 7.648665 0.670274 -1.189753 32 1 0 -1.535273 -2.019417 1.026506 33 1 0 -0.376973 1.023143 1.163579 34 1 0 -1.864326 0.423983 1.932567 35 1 0 -0.165979 -2.147804 -1.711270 36 1 0 -1.809388 -2.719931 -1.358779 37 1 0 -0.415362 -3.512141 -0.605505 38 1 0 -1.066910 1.224727 -1.353729 39 1 0 -2.850962 0.060753 -2.538579 40 1 0 -6.007417 -1.468685 0.964112 41 1 0 -5.253123 -0.322704 -3.115596 42 1 0 -3.519732 2.338870 2.291387 43 1 0 3.112712 -1.438323 3.192792 44 1 0 -2.623622 4.572575 -1.117855 45 1 0 5.124512 -0.935458 2.290780 46 1 0 3.117008 -0.112172 -1.424311 47 1 0 7.255027 -0.211769 1.311696 48 1 0 5.267185 0.615101 -2.421837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668649 4.289490 6.325463 0.000000 5 N 5.155647 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814867 7 N 6.016602 4.798462 6.617038 2.801326 1.362676 8 N 7.243449 5.049722 6.482362 4.817482 2.198617 9 N 9.385265 12.879662 15.859239 9.579653 11.082012 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743186 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043801 3.880714 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190742 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624421 25 C 7.160301 5.445781 6.711469 4.050451 2.100844 26 C 4.724799 8.747166 12.493588 6.596298 7.748674 27 C 4.999352 8.088992 11.135775 4.943818 6.700404 28 C 6.102536 10.023944 13.601477 7.517609 8.760579 29 C 6.319481 9.453197 12.360356 6.112348 7.844968 30 C 6.795677 10.348912 13.548198 7.315952 8.810281 31 C 8.223336 11.741041 14.810929 8.540902 10.043682 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341910 3.897981 7.469359 2.612435 2.077573 34 H 3.490567 2.316418 6.362785 3.368110 2.063723 35 H 4.398459 4.964131 6.967427 2.554004 5.232807 36 H 4.789701 3.913714 5.479508 3.127873 5.219422 37 H 3.803962 4.607046 7.098176 3.867519 5.975321 38 H 5.274528 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950930 3.507537 6.178953 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238467 6.766761 44 H 8.093216 6.449544 7.221755 4.647962 3.142443 45 H 4.454132 8.719414 12.727618 7.093160 7.995612 46 H 4.932211 7.476001 10.218723 4.019445 6.054134 47 H 6.799630 10.878258 14.591814 8.554924 9.662077 48 H 7.142311 9.930990 12.481862 6.263194 8.147720 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674212 12.650154 0.000000 10 C 3.247227 3.008717 4.535006 10.416180 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586756 2.448054 3.626056 10.444379 1.555467 13 C 4.697323 3.474569 4.468205 11.870334 1.542534 14 C 3.052488 5.432121 7.084475 10.150866 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759618 12.967196 2.584977 17 C 5.535669 3.760230 4.791144 12.277044 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474004 19 C 6.878146 5.297678 5.323387 14.271504 3.879441 20 C 6.873239 4.794413 5.348045 13.637169 3.858662 21 C 6.064828 2.209483 1.327574 12.259005 3.632192 22 C 2.321093 6.534609 8.004311 7.793689 4.859774 23 C 7.428950 5.449834 5.575274 14.552648 4.346410 24 C 2.463842 6.714888 8.607158 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695094 4.164699 26 C 3.757856 7.888461 9.665864 4.843251 6.870237 27 C 2.842627 6.515086 8.589653 4.844805 5.639263 28 C 4.895245 8.738311 10.580268 3.518583 7.969274 29 C 4.230823 7.516258 9.603081 3.519605 6.931632 30 C 5.091923 8.578071 10.557875 2.596063 8.003277 31 C 6.489618 9.704182 11.686773 1.164350 9.321737 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957925 2.747693 4.170651 9.466825 2.167435 34 H 4.075264 3.319155 3.931936 11.134904 2.198860 35 H 2.833048 5.338358 7.228897 9.375881 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282590 6.432908 8.040892 10.195359 3.518846 38 H 3.801315 1.947134 4.085216 9.735279 1.947685 39 H 5.317698 3.599024 5.011925 11.585570 2.724557 40 H 7.604725 6.132478 5.880425 15.105304 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418991 3.239036 2.154567 12.872218 4.037363 43 H 3.364248 7.402623 8.756318 7.762802 5.882144 44 H 7.112240 2.106055 2.154156 11.845716 5.001516 45 H 4.120756 8.301540 9.920951 5.643160 7.162973 46 H 2.462676 5.782353 7.942784 5.661711 4.860380 47 H 5.860905 9.682835 11.445803 3.501050 8.947063 48 H 4.858204 7.650175 9.798786 3.502963 7.255026 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591965 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730855 8.383476 6.644475 4.749359 27 C 5.242610 5.839994 7.099702 5.413409 4.136185 28 C 7.390584 7.856037 9.488037 7.724271 5.998895 29 C 6.607682 7.104827 8.370367 6.689977 5.524623 30 C 7.574717 8.026867 9.489837 7.751240 6.330706 31 C 8.951730 9.348251 10.790285 9.061106 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384858 6.909150 8.651805 6.950489 4.881175 46 H 4.590373 5.244173 6.256793 4.654014 3.728596 47 H 8.329751 8.756533 10.470762 8.698833 6.895259 48 H 7.068121 7.532742 8.616782 7.017738 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043050 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410594 7.279358 5.656805 5.155039 26 C 9.167893 9.211532 2.517488 10.536943 10.579182 27 C 8.153781 7.632910 2.490905 9.461271 9.008463 28 C 10.364843 10.207633 3.789930 11.727265 11.589186 29 C 9.476041 8.802709 3.773090 10.767134 10.168910 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858174 11.251393 5.718908 13.173079 12.621010 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131287 4.441386 5.401917 43 H 7.622851 8.392990 2.219315 8.962916 9.643483 44 H 5.862602 4.970527 7.982505 6.447434 5.625537 45 H 9.291757 9.602748 2.749722 10.662281 10.943904 46 H 7.394422 6.676391 2.679860 8.657710 8.040726 47 H 11.294669 11.236333 4.664060 12.665495 12.616456 48 H 9.813424 8.882847 4.639856 11.050955 10.217117 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829239 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711972 7.948390 0.000000 26 C 8.877215 3.035533 11.155168 1.407115 9.067932 27 C 7.977331 3.786963 9.813489 1.406565 7.738773 28 C 9.904030 4.421827 12.262283 2.431996 9.878275 29 C 9.103202 4.971237 11.050363 2.432367 8.668842 30 C 10.013345 5.234326 12.222433 2.813037 9.702575 31 C 11.233145 6.642328 13.495423 4.244750 10.769643 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878617 6.150667 4.666772 3.883867 34 H 2.655749 4.670651 5.116851 6.078346 4.152483 35 H 6.452474 4.889327 5.753959 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429293 6.650976 37 H 7.053862 4.629772 5.959652 5.384818 7.646226 38 H 3.704292 5.724641 5.156100 5.649565 3.172738 39 H 4.723206 7.343027 3.376873 7.483336 4.339571 40 H 5.104227 8.546827 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009631 5.209697 8.222030 3.157344 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543544 6.314245 8.509139 1.081153 45 H 9.040853 2.737799 11.398053 2.167582 9.458956 46 H 7.373314 4.053388 8.911923 2.150086 7.029039 47 H 10.757155 5.080140 13.251015 3.414197 10.791292 48 H 9.418622 5.912398 11.202695 3.414756 8.755719 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751457 4.969830 6.850361 6.206433 7.053708 34 H 7.111158 6.530302 8.327101 7.835509 8.654854 35 H 6.278471 4.732863 7.223819 5.923419 7.078355 36 H 7.726440 6.404375 8.791224 7.649928 8.764959 37 H 6.548053 5.585584 7.652549 6.843499 7.788474 38 H 6.978007 5.294876 7.828805 6.367303 7.569191 39 H 8.874042 7.086656 9.762545 8.163970 9.453058 40 H 11.187058 10.279565 12.426385 11.612946 12.629384 41 H 11.281849 9.556415 12.219912 10.639970 11.934472 42 H 9.202240 8.531746 10.309934 9.714320 10.550345 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625786 8.149221 10.322742 8.955466 10.020531 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370994 3.258469 0.000000 34 H 10.015315 2.626676 1.778357 0.000000 35 H 8.323593 3.063800 4.285346 4.772424 0.000000 36 H 10.048722 2.501088 4.735473 4.551942 1.775492 37 H 9.102882 2.479090 4.868258 4.902487 1.773788 38 H 8.734732 4.050846 2.617917 3.475170 3.509057 39 H 10.603443 4.332202 4.555524 4.593097 3.573696 40 H 13.989384 4.506359 6.160430 4.656748 6.460749 41 H 13.082470 5.818784 6.625669 6.125801 5.584099 42 H 11.816752 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728046 5.461434 5.941633 44 H 10.988767 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864845 5.947524 7.128833 6.743551 46 H 4.604688 5.593551 4.493776 6.030737 3.873519 47 H 2.681454 8.978769 7.732682 9.162546 8.243657 48 H 2.681888 8.068779 6.699121 8.357979 6.136596 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583466 6.725469 8.406025 9.388541 44 H 7.341776 8.396520 3.699605 4.735682 7.230594 45 H 8.036329 6.761506 7.502170 9.376744 11.223379 46 H 5.574413 4.970701 4.392887 6.073563 9.528894 47 H 9.776805 8.567554 8.855656 10.818036 13.326405 48 H 7.894961 7.254276 6.452384 8.137889 11.955060 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685639 0.000000 44 H 5.904999 4.173174 9.360454 0.000000 45 H 11.717495 9.243602 2.261379 10.099050 0.000000 46 H 8.541889 7.991267 4.803784 7.415903 4.302299 47 H 13.269026 11.115799 4.711871 11.241902 2.453859 48 H 10.584784 10.119079 6.354712 8.923385 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376040595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3497 3334. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 785. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1352 327. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 -0.000002689 -0.000001916 2 9 0.000000383 -0.000002366 -0.000000614 3 9 -0.000000048 0.000000574 -0.000000101 4 8 -0.000000206 0.000001218 0.000000506 5 7 -0.000000295 -0.000001138 0.000002859 6 7 0.000000128 -0.000000091 -0.000001177 7 7 -0.000000282 0.000000315 0.000003042 8 7 -0.000000258 -0.000001500 0.000004726 9 7 -0.000000294 0.000002937 -0.000000091 10 6 0.000000014 -0.000000087 0.000000029 11 6 0.000000252 -0.000000432 -0.000001451 12 6 0.000000096 -0.000001423 0.000001177 13 6 -0.000000021 0.000000106 0.000000085 14 6 0.000000198 0.000000890 -0.000002525 15 6 0.000000342 -0.000000863 -0.000001520 16 6 0.000000144 -0.000001057 -0.000000281 17 6 -0.000000227 0.000001437 0.000000294 18 6 0.000000266 -0.000000777 -0.000001445 19 6 0.000000193 -0.000000920 -0.000000356 20 6 -0.000000260 0.000001608 0.000000263 21 6 -0.000000366 -0.000001615 0.000003434 22 6 0.000000523 -0.000002240 -0.000001704 23 6 -0.000000081 0.000000405 -0.000000032 24 6 0.000000161 -0.000000023 -0.000001069 25 6 -0.000000723 0.000000120 0.000004684 26 6 0.000000249 -0.000000675 -0.000001284 27 6 -0.000000083 0.000001414 -0.000000621 28 6 0.000000126 0.000000112 -0.000001125 29 6 -0.000000123 0.000002167 -0.000000288 30 6 -0.000000046 0.000001536 -0.000000608 31 6 -0.000000586 0.000002175 -0.000000125 32 1 0.000000402 -0.000001317 -0.000001854 33 1 0.000000051 -0.000001294 0.000001255 34 1 0.000000195 -0.000002333 0.000000832 35 1 0.000000023 0.000001802 -0.000002180 36 1 0.000000158 0.000001208 -0.000002565 37 1 0.000000364 0.000000592 -0.000003620 38 1 -0.000000385 0.000001320 0.000001583 39 1 -0.000000368 0.000002348 0.000000564 40 1 0.000000326 -0.000001846 -0.000000629 41 1 -0.000000414 0.000002644 0.000000498 42 1 0.000000056 -0.000002948 0.000003053 43 1 0.000000654 -0.000003037 -0.000001870 44 1 -0.000000753 0.000000802 0.000005400 45 1 0.000000436 -0.000001784 -0.000001631 46 1 -0.000000204 0.000001914 -0.000000472 47 1 0.000000184 -0.000000452 -0.000001157 48 1 -0.000000450 0.000003261 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005400 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000044 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 45 DE= 1.05D-11 DEPred=-2.16D-11 R=-4.85D-01 Trust test=-4.85D-01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00069 0.00238 0.00323 0.00346 0.00540 Eigenvalues --- 0.00736 0.00965 0.01332 0.01446 0.01486 Eigenvalues --- 0.01744 0.01804 0.01899 0.02001 0.02017 Eigenvalues --- 0.02081 0.02088 0.02113 0.02120 0.02130 Eigenvalues --- 0.02136 0.02150 0.02162 0.02175 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02271 0.02393 Eigenvalues --- 0.02447 0.02558 0.02962 0.03775 0.04522 Eigenvalues --- 0.04791 0.04924 0.05397 0.05514 0.05619 Eigenvalues --- 0.05688 0.05835 0.06041 0.06550 0.07284 Eigenvalues --- 0.07962 0.08249 0.08305 0.09426 0.12648 Eigenvalues --- 0.14094 0.15165 0.15628 0.15973 0.15997 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16034 0.16080 0.16149 0.16220 0.17109 Eigenvalues --- 0.18123 0.18967 0.19504 0.20070 0.21977 Eigenvalues --- 0.22378 0.22721 0.23123 0.23864 0.23964 Eigenvalues --- 0.24086 0.24409 0.24868 0.24941 0.24996 Eigenvalues --- 0.25166 0.25471 0.25761 0.26007 0.26399 Eigenvalues --- 0.26822 0.28427 0.28744 0.29423 0.30656 Eigenvalues --- 0.31391 0.31735 0.32832 0.34428 0.34436 Eigenvalues --- 0.34551 0.34655 0.34721 0.34830 0.35046 Eigenvalues --- 0.35199 0.35436 0.35481 0.35491 0.35534 Eigenvalues --- 0.35631 0.35680 0.35697 0.35956 0.36073 Eigenvalues --- 0.36150 0.40776 0.41293 0.41441 0.41714 Eigenvalues --- 0.41962 0.42791 0.44004 0.44591 0.45099 Eigenvalues --- 0.45678 0.46155 0.46482 0.46788 0.47161 Eigenvalues --- 0.47184 0.48137 0.49237 0.49710 0.51113 Eigenvalues --- 0.51398 0.53195 0.53848 0.55081 0.59482 Eigenvalues --- 0.62472 0.64199 1.25491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.27407208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.58130 0.41870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 -0.00000 0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 -0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 -0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 -0.00000 0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 -0.00000 0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 -0.00000 0.00000 2.10094 A4 1.90643 -0.00000 -0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 -0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 -0.00000 0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 -0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A16 1.97917 -0.00000 -0.00000 0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 -0.00000 0.00000 1.95464 A22 1.88950 -0.00000 -0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 -0.00000 0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 -0.00000 0.00000 1.94211 A26 1.90688 0.00000 -0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 -0.00000 0.00000 2.14605 A28 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 -0.00000 0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 -0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89586 0.00000 -0.00000 0.00000 -0.00000 1.89586 A35 1.88977 0.00000 -0.00000 0.00000 0.00000 1.88977 A36 1.97862 0.00000 -0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 -0.00000 0.00000 0.00000 2.19734 A39 2.08119 0.00000 -0.00000 0.00000 -0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 0.00000 2.16151 A42 2.13331 -0.00000 -0.00000 0.00000 -0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 0.00000 2.05869 A44 2.09116 0.00000 -0.00000 0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 -0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 -0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 0.00000 2.11175 A50 2.12493 -0.00000 -0.00000 0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 -0.00000 0.00000 2.06761 A52 2.12094 0.00000 -0.00000 0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 -0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 -0.00000 0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 -0.00000 0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 0.00000 1.92716 A58 2.10436 0.00000 -0.00000 0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 -0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 -0.00000 0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 0.00000 2.08453 A62 2.12984 0.00000 -0.00000 0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 0.00000 2.12516 A64 2.08849 0.00000 -0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 -0.00000 0.00000 -0.00000 2.06954 A66 2.00340 0.00000 -0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 -0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 -0.00000 0.00000 2.10064 A71 2.07131 0.00000 -0.00000 0.00000 -0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.699828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785100 2.573008 2 9 0 -3.575942 -1.125960 1.748579 3 9 0 -7.051387 -1.125024 -1.411087 4 8 0 -0.882151 0.266447 -1.285300 5 7 0 -2.115593 2.064142 0.705506 6 7 0 1.549897 -1.023392 0.242603 7 7 0 -1.794349 2.768370 -0.415990 8 7 0 -3.442158 3.817345 0.726071 9 7 0 8.661463 1.011294 -1.651984 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578996 0.258524 12 6 0 -1.436426 0.809745 1.008316 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817065 -2.549930 -0.934194 15 6 0 0.478254 -1.405636 0.870538 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548267 -0.266479 -1.777161 18 6 0 2.663828 -0.995031 1.065032 19 6 0 -5.327197 -1.132324 0.191431 20 6 0 -4.886037 -0.481834 -2.108332 21 6 0 -3.098641 2.706276 1.366364 22 6 0 2.423529 -1.376950 2.363744 23 6 0 -5.753536 -0.911335 -1.112616 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620988 3.804831 -0.356627 26 6 0 5.141458 -0.594409 1.261497 27 6 0 4.024933 -0.131273 -0.833894 28 6 0 6.350346 -0.188733 0.714258 29 6 0 5.229261 0.276340 -1.392279 30 6 0 6.403538 0.251195 -0.620690 31 6 0 7.648668 0.670266 -1.189754 32 1 0 -1.535272 -2.019418 1.026502 33 1 0 -0.376974 1.023143 1.163582 34 1 0 -1.864326 0.423979 1.932569 35 1 0 -0.165978 -2.147798 -1.711275 36 1 0 -1.809386 -2.719926 -1.358785 37 1 0 -0.415360 -3.512138 -0.605513 38 1 0 -1.066912 1.224732 -1.353725 39 1 0 -2.850962 0.060760 -2.538579 40 1 0 -6.007417 -1.468689 0.964109 41 1 0 -5.253124 -0.322697 -3.115596 42 1 0 -3.519735 2.338863 2.291393 43 1 0 3.112712 -1.438323 3.192791 44 1 0 -2.623628 4.572578 -1.117842 45 1 0 5.124504 -0.935415 2.290794 46 1 0 3.117018 -0.112212 -1.424326 47 1 0 7.255020 -0.211732 1.311709 48 1 0 5.267196 0.615056 -2.421852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463820 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668647 4.289490 6.325463 0.000000 5 N 5.155643 3.660242 6.246023 2.952355 0.000000 6 N 2.575441 5.343473 8.759401 3.148496 4.814869 7 N 6.016599 4.798462 6.617037 2.801327 1.362676 8 N 7.243445 5.049721 6.482360 4.817482 2.198617 9 N 9.385265 12.879664 15.859241 9.579656 11.082020 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868410 12 C 3.743183 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267595 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278464 10.026638 4.437269 5.686006 19 C 6.570208 2.343426 2.353921 4.888326 4.560271 20 C 7.450214 4.123955 2.364018 4.155528 4.698408 21 C 6.043797 3.880713 6.165816 4.230475 1.347388 22 C 1.724365 6.036148 10.202296 5.190741 5.932495 23 C 7.535926 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657022 11.188022 5.226921 6.624423 25 C 7.160298 5.445780 6.711467 4.050451 2.100844 26 C 4.724799 8.747163 12.493587 6.596295 7.748665 27 C 4.999353 8.088997 11.135778 4.943826 6.700422 28 C 6.102536 10.023942 13.601477 7.517608 8.760573 29 C 6.319482 9.453202 12.360359 6.112356 7.844987 30 C 6.795677 10.348913 13.548199 7.315955 8.810287 31 C 8.223336 11.741043 14.810930 8.540905 10.043689 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341907 3.897982 7.469359 2.612435 2.077573 34 H 3.490562 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967427 2.554004 5.232807 36 H 4.789702 3.913714 5.479509 3.127873 5.219422 37 H 3.803965 4.607046 7.098177 3.867519 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964481 2.577775 2.617161 5.859939 5.262515 41 H 8.406661 5.207530 2.604387 4.775194 5.490166 42 H 5.950925 3.507535 6.178951 4.903519 2.135913 43 H 2.456337 6.849920 11.162560 6.238466 6.766759 44 H 8.093212 6.449543 7.221753 4.647963 3.142443 45 H 4.454132 8.719408 12.727615 7.093153 7.995592 46 H 4.932211 7.476009 10.218729 4.019460 6.054165 47 H 6.799630 10.878254 14.591813 8.554920 9.662064 48 H 7.142311 9.930997 12.481867 6.263205 8.147747 6 7 8 9 10 6 N 0.000000 7 N 5.098548 0.000000 8 N 6.970444 2.262725 0.000000 9 N 7.635691 10.674221 12.650166 0.000000 10 C 3.247228 3.008717 4.535006 10.416183 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586758 2.448054 3.626056 10.444385 1.555467 13 C 4.697324 3.474568 4.468204 11.870337 1.542534 14 C 3.052487 5.432121 7.084475 10.150863 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967198 2.584977 17 C 5.535670 3.760229 4.791143 12.277046 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297677 5.323385 14.271506 3.879441 20 C 6.873240 4.794412 5.348044 13.637171 3.858662 21 C 6.064830 2.209483 1.327574 12.259014 3.632192 22 C 2.321093 6.534608 8.004308 7.793689 4.859773 23 C 7.428951 5.449833 5.575272 14.552650 4.346410 24 C 2.463842 6.714891 8.607162 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695106 4.164699 26 C 3.757856 7.888452 9.665853 4.843251 6.870234 27 C 2.842627 6.515107 8.589675 4.844805 5.639270 28 C 4.895245 8.738305 10.580261 3.518583 7.969272 29 C 4.230823 7.516279 9.603105 3.519604 6.931639 30 C 5.091923 8.578078 10.557884 2.596063 8.003279 31 C 6.489617 9.704191 11.686783 1.164350 9.321740 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957928 2.747693 4.170651 9.466831 2.167435 34 H 4.075265 3.319156 3.931936 11.134908 2.198860 35 H 2.833047 5.338359 7.228897 9.375878 2.851616 36 H 4.089921 5.568706 7.053261 11.119652 2.787020 37 H 3.282589 6.432909 8.040892 10.195354 3.518846 38 H 3.801317 1.947135 4.085216 9.735285 1.947684 39 H 5.317699 3.599023 5.011924 11.585573 2.724557 40 H 7.604725 6.132477 5.880423 15.105306 4.740463 41 H 7.619027 5.367094 5.931101 14.054800 4.728656 42 H 6.418992 3.239036 2.154567 12.872227 4.037363 43 H 3.364248 7.402622 8.756316 7.762803 5.882143 44 H 7.112243 2.106055 2.154156 11.845730 5.001516 45 H 4.120757 8.301520 9.920926 5.643159 7.162967 46 H 2.462675 5.782389 7.942822 5.661710 4.860392 47 H 5.860905 9.682822 11.445787 3.501049 8.947059 48 H 4.858204 7.650207 9.798822 3.502963 7.255036 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672467 6.174614 5.472462 22 C 3.934287 4.638758 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597618 25 C 5.687405 3.498113 4.296533 6.631042 6.185483 26 C 6.196922 6.730847 8.383473 6.644480 4.749359 27 C 5.242610 5.840008 7.099707 5.413401 4.136185 28 C 7.390584 7.856032 9.488036 7.724275 5.998895 29 C 6.607682 7.104840 8.370373 6.689970 5.524623 30 C 7.574717 8.026872 9.489839 7.751238 6.330706 31 C 8.951730 9.348256 10.790288 9.061104 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421965 7.064751 42 H 5.135833 2.885249 3.971676 6.450514 5.658976 43 H 4.968225 5.524526 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022420 45 H 6.384860 6.909134 8.651800 6.950500 4.881176 46 H 4.590372 5.244197 6.256802 4.653998 3.728595 47 H 8.329752 8.756523 10.470759 8.698839 6.895260 48 H 7.068120 7.532762 8.616790 7.017726 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349848 6.855402 4.591489 5.043049 22 C 6.701228 7.351366 1.374866 8.053108 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850351 1.474339 9.307501 9.221421 25 C 4.972002 4.410593 7.279360 5.656804 5.155038 26 C 9.167890 9.211531 2.517488 10.536942 10.579181 27 C 8.153786 7.632915 2.490905 9.461275 9.008467 28 C 10.364841 10.207632 3.789930 11.727264 11.589185 29 C 9.476046 8.802714 3.773090 10.767138 10.168914 30 C 10.511092 10.032140 4.287210 11.839924 11.410737 31 C 11.858176 11.251395 5.718908 13.173081 12.621012 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870864 4.128505 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877713 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925770 4.969523 5.108155 4.250590 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749000 4.831330 7.131287 4.441385 5.401916 43 H 7.622850 8.392989 2.219315 8.962916 9.643482 44 H 5.862601 4.970527 7.982506 6.447433 5.625536 45 H 9.291752 9.602744 2.749722 10.662277 10.943901 46 H 7.394431 6.676400 2.679860 8.657717 8.040732 47 H 11.294665 11.236331 4.664060 12.665493 12.616454 48 H 9.813432 8.882855 4.639856 11.050961 10.217123 21 22 23 24 25 21 C 0.000000 22 C 6.939875 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711970 7.948394 0.000000 26 C 8.877205 3.035533 11.155167 1.407115 9.067922 27 C 7.977351 3.786964 9.813493 1.406565 7.738796 28 C 9.904023 4.421827 12.262283 2.431996 9.878268 29 C 9.103222 4.971238 11.050367 2.432367 8.668866 30 C 10.013352 5.234326 12.222435 2.813037 9.702584 31 C 11.233153 6.642328 13.495425 4.244750 10.769653 32 H 4.989169 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878615 6.150667 4.666774 3.883867 34 H 2.655749 4.670649 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753959 4.937972 6.579966 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704293 5.724640 5.156100 5.649568 3.172739 39 H 4.723206 7.343026 3.376873 7.483337 4.339570 40 H 5.104225 8.546826 2.165152 10.016717 6.404862 41 H 5.822752 9.490291 2.146821 9.898796 5.619301 42 H 1.080736 7.009628 5.209696 8.222033 3.157343 43 H 7.687291 1.079842 9.870389 2.952233 8.541917 44 H 3.143247 8.543543 6.314243 8.509144 1.081153 45 H 9.040830 2.737799 11.398050 2.167582 9.458934 46 H 7.373347 4.053388 8.911930 2.150086 7.029077 47 H 10.757140 5.080140 13.251012 3.414197 10.791277 48 H 9.418652 5.912398 11.202701 3.414756 8.755756 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101350 7.541877 8.419836 33 H 5.751448 4.969846 6.850355 6.206448 7.053713 34 H 7.111151 6.530313 8.327096 7.835521 8.654857 35 H 6.278476 4.732854 7.223823 5.923411 7.078353 36 H 7.726444 6.404368 8.791227 7.649921 8.764957 37 H 6.548060 5.585571 7.652554 6.843486 7.788470 38 H 6.978002 5.294890 7.828802 6.367317 7.569196 39 H 8.874041 7.086661 9.762544 8.163975 9.453060 40 H 11.187056 10.279569 12.426384 11.612950 12.629386 41 H 11.281848 9.556419 12.219911 10.639974 11.934474 42 H 9.202230 8.531764 10.309927 9.714338 10.550352 43 H 2.925389 4.330672 4.264608 5.333171 5.312875 44 H 9.625776 8.149246 10.322736 8.955492 10.020541 45 H 1.084447 3.408720 2.132062 3.878704 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371000 3.258469 0.000000 34 H 10.015319 2.626675 1.778357 0.000000 35 H 8.323590 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551942 1.775492 37 H 9.102878 2.479090 4.868258 4.902487 1.773788 38 H 8.734738 4.050845 2.617916 3.475170 3.509058 39 H 10.603446 4.332202 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160431 4.656749 6.460749 41 H 13.082472 5.818785 6.625669 6.125802 5.584100 42 H 11.816760 4.953045 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728045 5.461431 5.941634 44 H 10.988779 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864847 5.947505 7.128817 6.743562 46 H 4.604688 5.593549 4.493804 6.030757 3.873501 47 H 2.681454 8.978770 7.732670 9.162536 8.243664 48 H 2.681888 8.068777 6.699143 8.357996 6.136583 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381973 4.737900 43 H 6.825423 5.583467 6.725468 8.406025 9.388540 44 H 7.341776 8.396521 3.699606 4.735682 7.230592 45 H 8.036339 6.761522 7.502159 9.376741 11.223375 46 H 5.574399 4.970678 4.392911 6.073571 9.528901 47 H 9.776811 8.567564 8.855649 10.818034 13.326402 48 H 7.894950 7.254257 6.452404 8.137897 11.955066 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685636 0.000000 44 H 5.904997 4.173174 9.360453 0.000000 45 H 11.717493 9.243580 2.261377 10.099027 0.000000 46 H 8.541895 7.991297 4.803785 7.415943 4.302299 47 H 13.269024 11.115784 4.711870 11.241887 2.453859 48 H 10.584790 10.119108 6.354713 8.923426 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375266363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3143. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2855 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3143. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3163 596. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000613 -0.000002667 -0.000001923 2 9 0.000000387 -0.000002370 -0.000000585 3 9 -0.000000075 0.000000567 -0.000000104 4 8 -0.000000239 0.000001271 0.000000512 5 7 -0.000000141 -0.000001005 0.000002528 6 7 0.000000155 -0.000000059 -0.000001238 7 7 -0.000000526 0.000000128 0.000003467 8 7 -0.000000515 -0.000001114 0.000004707 9 7 -0.000000394 0.000002906 -0.000000044 10 6 -0.000000013 -0.000000039 0.000000135 11 6 0.000000225 -0.000000396 -0.000001486 12 6 0.000000001 -0.000001214 0.000001176 13 6 -0.000000016 0.000000094 -0.000000005 14 6 0.000000196 0.000000879 -0.000002537 15 6 0.000000308 -0.000000903 -0.000001483 16 6 0.000000198 -0.000001044 -0.000000307 17 6 -0.000000244 0.000001424 0.000000324 18 6 0.000000273 -0.000000821 -0.000001301 19 6 0.000000132 -0.000000929 -0.000000369 20 6 -0.000000242 0.000001603 0.000000294 21 6 -0.000000055 -0.000002057 0.000003441 22 6 0.000000495 -0.000002249 -0.000001722 23 6 -0.000000013 0.000000431 -0.000000069 24 6 0.000000119 -0.000000026 -0.000001089 25 6 -0.000000454 -0.000000038 0.000004499 26 6 0.000000289 -0.000000691 -0.000001252 27 6 -0.000000128 0.000001426 -0.000000647 28 6 0.000000113 0.000000052 -0.000000997 29 6 -0.000000253 0.000002181 -0.000000353 30 6 -0.000000130 0.000001504 -0.000000538 31 6 -0.000000233 0.000002292 -0.000000294 32 1 0.000000408 -0.000001327 -0.000001847 33 1 -0.000000002 -0.000001325 0.000001256 34 1 0.000000217 -0.000002344 0.000000815 35 1 0.000000028 0.000001805 -0.000002184 36 1 0.000000156 0.000001209 -0.000002565 37 1 0.000000369 0.000000578 -0.000003616 38 1 -0.000000349 0.000001290 0.000001561 39 1 -0.000000386 0.000002332 0.000000583 40 1 0.000000323 -0.000001848 -0.000000613 41 1 -0.000000413 0.000002638 0.000000510 42 1 -0.000000024 -0.000002942 0.000003155 43 1 0.000000631 -0.000003029 -0.000001911 44 1 -0.000000791 0.000000871 0.000005382 45 1 0.000000439 -0.000001814 -0.000001645 46 1 -0.000000201 0.000001943 -0.000000461 47 1 0.000000205 -0.000000478 -0.000001167 48 1 -0.000000446 0.000003303 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005382 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000024 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 46 DE= -2.46D-11 DEPred=-7.70D-12 R= 3.19D+00 Trust test= 3.19D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00076 0.00239 0.00326 0.00362 0.00531 Eigenvalues --- 0.00735 0.00966 0.01327 0.01427 0.01482 Eigenvalues --- 0.01744 0.01792 0.01887 0.02001 0.02017 Eigenvalues --- 0.02081 0.02088 0.02112 0.02120 0.02130 Eigenvalues --- 0.02134 0.02149 0.02162 0.02172 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02272 0.02392 Eigenvalues --- 0.02447 0.02558 0.02956 0.03776 0.04627 Eigenvalues --- 0.04772 0.04907 0.05405 0.05513 0.05619 Eigenvalues --- 0.05722 0.05838 0.05956 0.06542 0.07280 Eigenvalues --- 0.07973 0.08191 0.08303 0.09424 0.12612 Eigenvalues --- 0.14037 0.15176 0.15562 0.15971 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16038 0.16078 0.16144 0.16216 0.17083 Eigenvalues --- 0.18145 0.18921 0.19599 0.20192 0.21974 Eigenvalues --- 0.22389 0.22729 0.23023 0.23859 0.23960 Eigenvalues --- 0.24040 0.24409 0.24871 0.24943 0.24998 Eigenvalues --- 0.25165 0.25470 0.25759 0.25998 0.26401 Eigenvalues --- 0.26769 0.28418 0.28764 0.29421 0.30586 Eigenvalues --- 0.31353 0.31734 0.33178 0.34401 0.34431 Eigenvalues --- 0.34551 0.34664 0.34712 0.34838 0.35048 Eigenvalues --- 0.35199 0.35435 0.35472 0.35482 0.35534 Eigenvalues --- 0.35630 0.35683 0.35696 0.35958 0.36073 Eigenvalues --- 0.36222 0.40803 0.41281 0.41358 0.41724 Eigenvalues --- 0.41949 0.42771 0.44036 0.44508 0.45114 Eigenvalues --- 0.45679 0.46142 0.46420 0.46781 0.47150 Eigenvalues --- 0.47185 0.48186 0.49187 0.49653 0.50499 Eigenvalues --- 0.51310 0.53088 0.53778 0.55067 0.59601 Eigenvalues --- 0.62552 0.64037 1.25447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-8.79670772D-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: 0.58996 0.41004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 -0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 -0.00000 0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 0.00000 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D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 -0.00000 0.00000 -0.00000 3.13825 D101 -3.13828 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D103 0.00267 -0.00000 0.00000 -0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 -0.00000 -0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13895 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.171422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785099 2.573010 2 9 0 -3.575943 -1.125958 1.748579 3 9 0 -7.051386 -1.125026 -1.411087 4 8 0 -0.882150 0.266445 -1.285300 5 7 0 -2.115593 2.064143 0.705504 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794349 2.768370 -0.415992 8 7 0 -3.442157 3.817346 0.726068 9 7 0 8.661462 1.011296 -1.651984 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578996 0.258526 12 6 0 -1.436426 0.809746 1.008316 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549931 -0.934191 15 6 0 0.478254 -1.405636 0.870540 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548266 -0.266480 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886036 -0.481836 -2.108332 21 6 0 -3.098641 2.706277 1.366361 22 6 0 2.423530 -1.376949 2.363745 23 6 0 -5.753536 -0.911336 -1.112616 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620987 3.804831 -0.356630 26 6 0 5.141460 -0.594417 1.261494 27 6 0 4.024931 -0.131263 -0.833891 28 6 0 6.350347 -0.188741 0.714255 29 6 0 5.229258 0.276350 -1.392276 30 6 0 6.403537 0.251196 -0.620690 31 6 0 7.648667 0.670268 -1.189755 32 1 0 -1.535273 -2.019417 1.026504 33 1 0 -0.376974 1.023143 1.163582 34 1 0 -1.864327 0.423981 1.932569 35 1 0 -0.165978 -2.147800 -1.711273 36 1 0 -1.809387 -2.719928 -1.358782 37 1 0 -0.415360 -3.512138 -0.605509 38 1 0 -1.066911 1.224731 -1.353726 39 1 0 -2.850962 0.060758 -2.538579 40 1 0 -6.007417 -1.468688 0.964109 41 1 0 -5.253123 -0.322700 -3.115597 42 1 0 -3.519735 2.338865 2.291391 43 1 0 3.112712 -1.438321 3.192792 44 1 0 -2.623626 4.572578 -1.117846 45 1 0 5.124508 -0.935432 2.290788 46 1 0 3.117014 -0.112197 -1.424320 47 1 0 7.255023 -0.211747 1.311703 48 1 0 5.267192 0.615073 -2.421847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668647 4.289490 6.325463 0.000000 5 N 5.155644 3.660242 6.246023 2.952355 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814869 7 N 6.016600 4.798462 6.617038 2.801326 1.362676 8 N 7.243446 5.049721 6.482361 4.817482 2.198617 9 N 9.385265 12.879664 15.859240 9.579655 11.082019 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743183 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686007 19 C 6.570209 2.343426 2.353921 4.888326 4.560271 20 C 7.450214 4.123955 2.364018 4.155528 4.698408 21 C 6.043798 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932496 23 C 7.535926 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188022 5.226920 6.624423 25 C 7.160298 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747165 12.493588 6.596296 7.748670 27 C 4.999353 8.088995 11.135777 4.943823 6.700416 28 C 6.102536 10.023943 13.601477 7.517608 8.760577 29 C 6.319481 9.453201 12.360358 6.112353 7.844981 30 C 6.795677 10.348913 13.548199 7.315954 8.810286 31 C 8.223336 11.741043 14.810930 8.540904 10.043688 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341908 3.897982 7.469359 2.612435 2.077573 34 H 3.490564 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803964 4.607046 7.098176 3.867519 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950926 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238466 6.766759 44 H 8.093213 6.449543 7.221754 4.647963 3.142443 45 H 4.454132 8.719411 12.727617 7.093156 7.995601 46 H 4.932211 7.476006 10.218726 4.019454 6.054154 47 H 6.799630 10.878257 14.591813 8.554922 9.662070 48 H 7.142311 9.930995 12.481864 6.263201 8.147738 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674219 12.650163 0.000000 10 C 3.247228 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586758 2.448054 3.626056 10.444384 1.555467 13 C 4.697324 3.474569 4.468204 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967198 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323386 14.271505 3.879441 20 C 6.873239 4.794412 5.348044 13.637170 3.858662 21 C 6.064830 2.209483 1.327574 12.259013 3.632192 22 C 2.321093 6.534608 8.004309 7.793689 4.859773 23 C 7.428950 5.449833 5.575273 14.552649 4.346410 24 C 2.463842 6.714891 8.607162 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695103 4.164699 26 C 3.757856 7.888456 9.665858 4.843251 6.870236 27 C 2.842627 6.515100 8.589668 4.844805 5.639267 28 C 4.895245 8.738309 10.580265 3.518583 7.969273 29 C 4.230823 7.516272 9.603097 3.519604 6.931636 30 C 5.091923 8.578077 10.557882 2.596063 8.003279 31 C 6.489617 9.704189 11.686781 1.164350 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957928 2.747693 4.170651 9.466830 2.167435 34 H 4.075265 3.319156 3.931936 11.134908 2.198860 35 H 2.833047 5.338359 7.228897 9.375878 2.851616 36 H 4.089922 5.568706 7.053261 11.119652 2.787020 37 H 3.282589 6.432908 8.040892 10.195355 3.518846 38 H 3.801316 1.947135 4.085216 9.735283 1.947684 39 H 5.317698 3.599023 5.011924 11.585571 2.724557 40 H 7.604725 6.132478 5.880423 15.105306 4.740463 41 H 7.619026 5.367094 5.931101 14.054799 4.728656 42 H 6.418992 3.239036 2.154567 12.872226 4.037363 43 H 3.364248 7.402622 8.756316 7.762803 5.882144 44 H 7.112242 2.106055 2.154156 11.845726 5.001516 45 H 4.120757 8.301529 9.920937 5.643160 7.162970 46 H 2.462675 5.782376 7.942808 5.661710 4.860388 47 H 5.860905 9.682828 11.445795 3.501049 8.947061 48 H 4.858204 7.650196 9.798810 3.502963 7.255032 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672467 6.174614 5.472463 22 C 3.934288 4.638758 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296533 6.631042 6.185483 26 C 6.196922 6.730851 8.383474 6.644478 4.749359 27 C 5.242610 5.840004 7.099705 5.413404 4.136185 28 C 7.390584 7.856035 9.488037 7.724273 5.998895 29 C 6.607682 7.104836 8.370371 6.689972 5.524623 30 C 7.574717 8.026871 9.489839 7.751238 6.330706 31 C 8.951730 9.348255 10.790287 9.061104 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450514 5.658977 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022419 45 H 6.384859 6.909141 8.651802 6.950495 4.881175 46 H 4.590372 5.244188 6.256798 4.654004 3.728595 47 H 8.329751 8.756528 10.470761 8.698836 6.895259 48 H 7.068121 7.532755 8.616787 7.017731 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855402 4.591490 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221421 25 C 4.972002 4.410593 7.279359 5.656804 5.155039 26 C 9.167892 9.211531 2.517488 10.536943 10.579182 27 C 8.153785 7.632913 2.490905 9.461274 9.008465 28 C 10.364842 10.207632 3.789930 11.727265 11.589185 29 C 9.476044 8.802712 3.773090 10.767137 10.168912 30 C 10.511092 10.032139 4.287210 11.839924 11.410736 31 C 11.858175 11.251394 5.718908 13.173081 12.621011 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606082 38 H 4.047306 2.925770 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831330 7.131288 4.441385 5.401916 43 H 7.622851 8.392990 2.219315 8.962916 9.643482 44 H 5.862602 4.970527 7.982506 6.447433 5.625537 45 H 9.291755 9.602745 2.749722 10.662279 10.943902 46 H 7.394428 6.676396 2.679860 8.657714 8.040729 47 H 11.294667 11.236331 4.664060 12.665494 12.616454 48 H 9.813429 8.882852 4.639856 11.050958 10.217120 21 22 23 24 25 21 C 0.000000 22 C 6.939876 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711971 7.948393 0.000000 26 C 8.877210 3.035533 11.155168 1.407115 9.067927 27 C 7.977345 3.786963 9.813491 1.406565 7.738788 28 C 9.904028 4.421827 12.262283 2.431996 9.878272 29 C 9.103216 4.971238 11.050365 2.432367 8.668858 30 C 10.013351 5.234326 12.222434 2.813037 9.702582 31 C 11.233152 6.642328 13.495424 4.244750 10.769651 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878615 6.150667 4.666774 3.883867 34 H 2.655749 4.670650 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704293 5.724640 5.156100 5.649567 3.172739 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404862 41 H 5.822752 9.490291 2.146821 9.898796 5.619301 42 H 1.080736 7.009630 5.209697 8.222033 3.157343 43 H 7.687292 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543543 6.314244 8.509143 1.081153 45 H 9.040840 2.737799 11.398051 2.167582 9.458943 46 H 7.373335 4.053388 8.911927 2.150086 7.029063 47 H 10.757148 5.080140 13.251013 3.414197 10.791284 48 H 9.418642 5.912398 11.202698 3.414756 8.755743 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751452 4.969841 6.850358 6.206444 7.053712 34 H 7.111155 6.530310 8.327099 7.835517 8.654857 35 H 6.278474 4.732857 7.223821 5.923414 7.078353 36 H 7.726442 6.404370 8.791226 7.649923 8.764957 37 H 6.548057 5.585576 7.652552 6.843491 7.788471 38 H 6.978004 5.294884 7.828804 6.367312 7.569195 39 H 8.874041 7.086659 9.762544 8.163972 9.453059 40 H 11.187057 10.279568 12.426385 11.612949 12.629385 41 H 11.281848 9.556417 12.219911 10.639972 11.934473 42 H 9.202235 8.531759 10.309931 9.714332 10.550351 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625781 8.149237 10.322740 8.955483 10.020538 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370999 3.258469 0.000000 34 H 10.015318 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551941 1.775492 37 H 9.102878 2.479090 4.868258 4.902487 1.773788 38 H 8.734736 4.050846 2.617917 3.475170 3.509058 39 H 10.603444 4.332202 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160431 4.656749 6.460749 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816759 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728045 5.461433 5.941634 44 H 10.988776 7.016918 4.780255 5.205038 7.180228 45 H 4.589535 6.864846 5.947513 7.128824 6.743558 46 H 4.604688 5.593550 4.493794 6.030750 3.873508 47 H 2.681454 8.978770 7.732676 9.162541 8.243661 48 H 2.681888 8.068778 6.699136 8.357990 6.136588 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381973 4.737901 43 H 6.825423 5.583467 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699606 4.735682 7.230593 45 H 8.036335 6.761516 7.502163 9.376742 11.223377 46 H 5.574404 4.970686 4.392902 6.073568 9.528898 47 H 9.776809 8.567559 8.855652 10.818034 13.326404 48 H 7.894954 7.254264 6.452396 8.137893 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685637 0.000000 44 H 5.904998 4.173174 9.360453 0.000000 45 H 11.717494 9.243590 2.261378 10.099037 0.000000 46 H 8.541892 7.991286 4.803784 7.415928 4.302299 47 H 13.269025 11.115792 4.711870 11.241894 2.453859 48 H 10.584787 10.119098 6.354712 8.923411 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375407111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3090 377. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000676 -0.000002652 -0.000001963 2 9 0.000000394 -0.000002375 -0.000000575 3 9 -0.000000083 0.000000565 -0.000000102 4 8 -0.000000270 0.000001309 0.000000522 5 7 -0.000000055 -0.000000868 0.000002264 6 7 0.000000158 -0.000000040 -0.000001332 7 7 -0.000000664 0.000000003 0.000003780 8 7 -0.000000698 -0.000000883 0.000004721 9 7 -0.000000328 0.000002928 -0.000000073 10 6 -0.000000029 -0.000000012 0.000000166 11 6 0.000000212 -0.000000392 -0.000001502 12 6 -0.000000080 -0.000001082 0.000001187 13 6 -0.000000012 0.000000083 -0.000000043 14 6 0.000000190 0.000000865 -0.000002535 15 6 0.000000232 -0.000000931 -0.000001405 16 6 0.000000229 -0.000001032 -0.000000342 17 6 -0.000000233 0.000001417 0.000000364 18 6 0.000000283 -0.000000852 -0.000001168 19 6 0.000000122 -0.000000937 -0.000000358 20 6 -0.000000230 0.000001605 0.000000305 21 6 0.000000140 -0.000002360 0.000003490 22 6 0.000000463 -0.000002252 -0.000001714 23 6 -0.000000003 0.000000441 -0.000000095 24 6 0.000000105 -0.000000028 -0.000001102 25 6 -0.000000268 -0.000000144 0.000004342 26 6 0.000000394 -0.000000665 -0.000001234 27 6 -0.000000074 0.000001453 -0.000000735 28 6 0.000000141 0.000000132 -0.000001194 29 6 -0.000000070 0.000002172 -0.000000264 30 6 -0.000000058 0.000001520 -0.000000557 31 6 -0.000000565 0.000002181 -0.000000143 32 1 0.000000411 -0.000001327 -0.000001852 33 1 -0.000000025 -0.000001348 0.000001255 34 1 0.000000237 -0.000002350 0.000000804 35 1 0.000000035 0.000001809 -0.000002192 36 1 0.000000158 0.000001210 -0.000002564 37 1 0.000000372 0.000000576 -0.000003616 38 1 -0.000000336 0.000001262 0.000001552 39 1 -0.000000399 0.000002330 0.000000588 40 1 0.000000318 -0.000001851 -0.000000610 41 1 -0.000000413 0.000002639 0.000000513 42 1 -0.000000063 -0.000002927 0.000003194 43 1 0.000000619 -0.000003029 -0.000001928 44 1 -0.000000817 0.000000915 0.000005375 45 1 0.000000421 -0.000001800 -0.000001622 46 1 -0.000000223 0.000001921 -0.000000469 47 1 0.000000152 -0.000000465 -0.000001166 48 1 -0.000000465 0.000003269 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005375 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000055 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 47 DE= -3.00D-11 DEPred=-2.17D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00070 0.00238 0.00329 0.00351 0.00542 Eigenvalues --- 0.00736 0.00965 0.01333 0.01440 0.01484 Eigenvalues --- 0.01744 0.01803 0.01897 0.02001 0.02017 Eigenvalues --- 0.02081 0.02088 0.02113 0.02121 0.02130 Eigenvalues --- 0.02135 0.02150 0.02162 0.02174 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02271 0.02393 Eigenvalues --- 0.02447 0.02560 0.02963 0.03774 0.04566 Eigenvalues --- 0.04782 0.04917 0.05410 0.05514 0.05619 Eigenvalues --- 0.05730 0.05836 0.06013 0.06553 0.07286 Eigenvalues --- 0.07956 0.08210 0.08305 0.09429 0.12649 Eigenvalues --- 0.14021 0.15150 0.15670 0.15975 0.15998 Eigenvalues --- 0.16002 0.16002 0.16005 0.16007 0.16014 Eigenvalues --- 0.16058 0.16077 0.16149 0.16217 0.17100 Eigenvalues --- 0.18136 0.18961 0.19580 0.20062 0.21977 Eigenvalues --- 0.22383 0.22727 0.23091 0.23855 0.23964 Eigenvalues --- 0.24047 0.24411 0.24880 0.24955 0.25011 Eigenvalues --- 0.25185 0.25473 0.25765 0.25997 0.26385 Eigenvalues --- 0.26820 0.28429 0.28764 0.29436 0.30559 Eigenvalues --- 0.31373 0.31692 0.32794 0.34357 0.34431 Eigenvalues --- 0.34552 0.34647 0.34714 0.34818 0.35055 Eigenvalues --- 0.35201 0.35436 0.35479 0.35486 0.35534 Eigenvalues --- 0.35629 0.35681 0.35699 0.35966 0.36071 Eigenvalues --- 0.36157 0.40725 0.41247 0.41518 0.41769 Eigenvalues --- 0.41963 0.42801 0.44074 0.44450 0.45063 Eigenvalues --- 0.45682 0.46149 0.46451 0.46798 0.47143 Eigenvalues --- 0.47217 0.48279 0.49148 0.49651 0.50370 Eigenvalues --- 0.51295 0.53073 0.53871 0.55065 0.59497 Eigenvalues --- 0.62275 0.64260 1.25448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.87384484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.59846 0.40154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 -0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 -0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 -0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 -0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 -0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 -0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 -0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 -0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 -0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 -0.00000 0.00000 0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 -0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 -0.00000 -0.00000 0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 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A36 1.97862 -0.00000 -0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 -0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 -0.00000 0.00000 -0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 0.00000 -0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 0.00000 -0.00000 0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 -0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 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2.11115 A73 2.07465 0.00000 -0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 0.00000 -0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 0.00000 -0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 -0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 -0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 -0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 -0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 -0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 -0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 -0.00000 -0.00000 0.00000 0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 -0.00000 0.00000 3.13551 D5 -2.79575 -0.00000 -0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 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0.00291 0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D80 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D82 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 -0.00000 -0.00000 0.00000 -0.00000 -3.13865 D87 3.13922 0.00000 0.00000 -0.00000 0.00000 3.13922 D88 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D89 -3.07701 -0.00000 -0.00000 -0.00000 -0.00000 -3.07701 D90 0.06524 -0.00000 -0.00000 -0.00000 -0.00000 0.06523 D91 0.06712 -0.00000 -0.00000 -0.00000 -0.00000 0.06712 D92 -3.07382 -0.00000 -0.00000 -0.00000 -0.00000 -3.07382 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 0.00000 -0.00000 0.00000 -0.00000 -3.13827 D102 0.00815 -0.00000 -0.00000 0.00000 -0.00000 0.00815 D103 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 -0.00000 0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D119 3.13895 0.00000 0.00000 -0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.480121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785099 2.573010 2 9 0 -3.575944 -1.125960 1.748578 3 9 0 -7.051386 -1.125026 -1.411090 4 8 0 -0.882150 0.266446 -1.285298 5 7 0 -2.115593 2.064143 0.705505 6 7 0 1.549897 -1.023392 0.242605 7 7 0 -1.794348 2.768370 -0.415990 8 7 0 -3.442156 3.817347 0.726069 9 7 0 8.661461 1.011295 -1.651986 10 6 0 -1.571930 -0.220245 -0.149368 11 6 0 -0.893977 -1.578995 0.258526 12 6 0 -1.436427 0.809746 1.008317 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549930 -0.934191 15 6 0 0.478254 -1.405636 0.870540 16 6 0 -3.986880 -0.904014 0.469160 17 6 0 -3.548266 -0.266480 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132325 0.191429 20 6 0 -4.886035 -0.481836 -2.108333 21 6 0 -3.098642 2.706278 1.366362 22 6 0 2.423530 -1.376950 2.363745 23 6 0 -5.753535 -0.911337 -1.112618 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620986 3.804831 -0.356629 26 6 0 5.141460 -0.594414 1.261494 27 6 0 4.024931 -0.131267 -0.833892 28 6 0 6.350347 -0.188738 0.714255 29 6 0 5.229259 0.276346 -1.392278 30 6 0 6.403537 0.251196 -0.620691 31 6 0 7.648666 0.670267 -1.189756 32 1 0 -1.535273 -2.019417 1.026504 33 1 0 -0.376975 1.023143 1.163584 34 1 0 -1.864329 0.423980 1.932570 35 1 0 -0.165978 -2.147799 -1.711273 36 1 0 -1.809387 -2.719927 -1.358782 37 1 0 -0.415360 -3.512138 -0.605510 38 1 0 -1.066910 1.224732 -1.353724 39 1 0 -2.850961 0.060759 -2.538578 40 1 0 -6.007417 -1.468690 0.964106 41 1 0 -5.253121 -0.322698 -3.115598 42 1 0 -3.519736 2.338866 2.291392 43 1 0 3.112713 -1.438322 3.192791 44 1 0 -2.623624 4.572578 -1.117845 45 1 0 5.124507 -0.935425 2.290790 46 1 0 3.117015 -0.112203 -1.424322 47 1 0 7.255022 -0.211741 1.311704 48 1 0 5.267192 0.615066 -2.421849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668647 4.289490 6.325463 0.000000 5 N 5.155645 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759400 3.148495 4.814869 7 N 6.016599 4.798462 6.617038 2.801325 1.362676 8 N 7.243447 5.049724 6.482363 4.817481 2.198617 9 N 9.385264 12.879665 15.859239 9.579654 11.082019 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406073 3.868409 12 C 3.743184 2.978670 6.412849 2.421378 1.458243 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103213 6.412842 2.838924 5.066009 15 C 1.767061 4.157606 7.872741 3.048638 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516750 17 C 6.308916 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278466 10.026638 4.437268 5.686007 19 C 6.570210 2.343426 2.353921 4.888326 4.560272 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043799 3.880716 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190740 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657024 11.188021 5.226919 6.624424 25 C 7.160298 5.445782 6.711469 4.050450 2.100844 26 C 4.724800 8.747166 12.493588 6.596295 7.748669 27 C 4.999353 8.088997 11.135776 4.943823 6.700419 28 C 6.102536 10.023944 13.601476 7.517607 8.760576 29 C 6.319482 9.453202 12.360357 6.112353 7.844983 30 C 6.795677 10.348914 13.548198 7.315953 8.810287 31 C 8.223336 11.741044 14.810928 8.540903 10.043688 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341907 3.897981 7.469359 2.612435 2.077573 34 H 3.490565 2.316418 6.362785 3.368110 2.063723 35 H 4.398460 4.964130 6.967425 2.554004 5.232807 36 H 4.789702 3.913712 5.479507 3.127874 5.219422 37 H 3.803964 4.607045 7.098176 3.867519 5.975321 38 H 5.274526 4.630905 6.429510 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964483 2.577775 2.617161 5.859939 5.262517 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507538 6.178954 4.903519 2.135913 43 H 2.456337 6.849923 11.162561 6.238465 6.766760 44 H 8.093212 6.449545 7.221756 4.647962 3.142443 45 H 4.454133 8.719412 12.727617 7.093154 7.995598 46 H 4.932211 7.476008 10.218726 4.019455 6.054158 47 H 6.799630 10.878257 14.591813 8.554920 9.662068 48 H 7.142311 9.930996 12.481863 6.263201 8.147742 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674219 12.650163 0.000000 10 C 3.247228 3.008716 4.535006 10.416182 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586759 2.448054 3.626055 10.444385 1.555467 13 C 4.697324 3.474568 4.468206 11.870335 1.542534 14 C 3.052487 5.432120 7.084475 10.150863 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542696 4.367733 4.759619 12.967198 2.584976 17 C 5.535669 3.760229 4.791144 12.277044 2.560811 18 C 1.384932 6.019298 7.781833 6.883250 4.474004 19 C 6.878147 5.297678 5.323389 14.271505 3.879441 20 C 6.873239 4.794412 5.348045 13.637168 3.858662 21 C 6.064831 2.209483 1.327574 12.259013 3.632192 22 C 2.321093 6.534607 8.004310 7.793689 4.859774 23 C 7.428950 5.449834 5.575275 14.552647 4.346410 24 C 2.463842 6.714890 8.607162 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695102 4.164698 26 C 3.757856 7.888454 9.665856 4.843251 6.870235 27 C 2.842627 6.515102 8.589670 4.844805 5.639268 28 C 4.895245 8.738306 10.580264 3.518583 7.969273 29 C 4.230823 7.516274 9.603099 3.519604 6.931637 30 C 5.091923 8.578076 10.557882 2.596063 8.003279 31 C 6.489617 9.704189 11.686781 1.164350 9.321739 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957929 2.747693 4.170651 9.466832 2.167434 34 H 4.075267 3.319155 3.931936 11.134910 2.198860 35 H 2.833047 5.338358 7.228896 9.375877 2.851616 36 H 4.089921 5.568706 7.053261 11.119651 2.787020 37 H 3.282589 6.432908 8.040892 10.195353 3.518846 38 H 3.801316 1.947134 4.085216 9.735282 1.947685 39 H 5.317698 3.599023 5.011924 11.585569 2.724557 40 H 7.604726 6.132479 5.880426 15.105306 4.740463 41 H 7.619025 5.367094 5.931102 14.054796 4.728656 42 H 6.418994 3.239036 2.154567 12.872227 4.037363 43 H 3.364248 7.402622 8.756317 7.762803 5.882144 44 H 7.112241 2.106055 2.154156 11.845725 5.001516 45 H 4.120757 8.301525 9.920933 5.643159 7.162969 46 H 2.462675 5.782380 7.942813 5.661710 4.860389 47 H 5.860905 9.682825 11.445792 3.501049 8.947060 48 H 4.858204 7.650199 9.798814 3.502963 7.255033 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480238 5.950372 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859827 5.851423 20 C 4.768890 4.825090 2.447648 4.712976 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242208 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204379 6.558387 24 C 4.961558 5.591968 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196922 6.730851 8.383474 6.644479 4.749360 27 C 5.242610 5.840007 7.099706 5.413402 4.136185 28 C 7.390584 7.856035 9.488036 7.724273 5.998895 29 C 6.607682 7.104839 8.370371 6.689971 5.524623 30 C 7.574717 8.026873 9.489838 7.751237 6.330706 31 C 8.951729 9.348257 10.790286 9.061103 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156437 35 H 2.175691 4.213939 3.563853 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775409 39 H 3.787133 3.891318 2.134659 3.677838 4.985586 40 H 5.163069 5.107561 3.433475 5.631374 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135834 2.885249 3.971678 6.450515 5.658978 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384859 6.909140 8.651802 6.950497 4.881176 46 H 4.590372 5.244193 6.256799 4.654001 3.728595 47 H 8.329751 8.756527 10.470760 8.698837 6.895259 48 H 7.068120 7.532759 8.616787 7.017728 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824676 4.349849 6.855403 4.591492 5.043050 22 C 6.701230 7.351366 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221420 25 C 4.972004 4.410593 7.279359 5.656806 5.155039 26 C 9.167892 9.211531 2.517489 10.536943 10.579181 27 C 8.153785 7.632912 2.490905 9.461274 9.008464 28 C 10.364843 10.207631 3.789930 11.727265 11.589184 29 C 9.476045 8.802711 3.773090 10.767137 10.168911 30 C 10.511092 10.032138 4.287210 11.839924 11.410734 31 C 11.858175 11.251392 5.718907 13.173080 12.621009 32 H 2.750480 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650921 5.485966 5.770791 34 H 2.900062 4.132128 4.823942 4.176735 5.126413 35 H 4.571716 3.870862 4.128505 5.593715 5.021158 36 H 3.373484 3.036140 5.372132 4.159162 3.877712 37 H 4.551152 4.660704 4.313692 5.515865 5.606081 38 H 4.047307 2.925771 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749003 4.831331 7.131290 4.441388 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862603 4.970527 7.982505 6.447435 5.625537 45 H 9.291755 9.602744 2.749722 10.662280 10.943902 46 H 7.394428 6.676396 2.679861 8.657714 8.040728 47 H 11.294667 11.236330 4.664060 12.665494 12.616453 48 H 9.813429 8.882851 4.639856 11.050958 10.217119 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829243 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711972 7.948392 0.000000 26 C 8.877209 3.035533 11.155168 1.407115 9.067924 27 C 7.977347 3.786964 9.813491 1.406565 7.738790 28 C 9.904027 4.421827 12.262283 2.431996 9.878269 29 C 9.103218 4.971238 11.050365 2.432367 8.668859 30 C 10.013351 5.234326 12.222433 2.813037 9.702581 31 C 11.233152 6.642328 13.495422 4.244750 10.769650 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206482 3.878615 6.150667 4.666775 3.883867 34 H 2.655749 4.670652 5.116851 6.078350 4.152483 35 H 6.452474 4.889328 5.753957 4.937972 6.579964 36 H 6.207438 5.794685 4.346022 6.429292 6.650976 37 H 7.053862 4.629773 5.959651 5.384816 7.646225 38 H 3.704292 5.724639 5.156101 5.649566 3.172738 39 H 4.723206 7.343026 3.376873 7.483335 4.339570 40 H 5.104228 8.546828 2.165152 10.016718 6.404865 41 H 5.822753 9.490291 2.146821 9.898795 5.619301 42 H 1.080737 7.009631 5.209698 8.222034 3.157344 43 H 7.687293 1.079842 9.870391 2.952234 8.541917 44 H 3.143247 8.543542 6.314245 8.509141 1.081153 45 H 9.040837 2.737799 11.398051 2.167582 9.458939 46 H 7.373340 4.053388 8.911926 2.150086 7.029067 47 H 10.757145 5.080140 13.251013 3.414197 10.791280 48 H 9.418646 5.912398 11.202697 3.414756 8.755746 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405314 0.000000 31 C 3.727483 3.728344 2.459427 2.459618 1.431713 32 H 6.831150 6.159712 8.101351 7.541877 8.419836 33 H 5.751452 4.969845 6.850359 6.206448 7.053714 34 H 7.111156 6.530314 8.327101 7.835521 8.654860 35 H 6.278475 4.732855 7.223822 5.923413 7.078353 36 H 7.726443 6.404369 8.791226 7.649922 8.764957 37 H 6.548058 5.585573 7.652552 6.843488 7.788470 38 H 6.978002 5.294885 7.828802 6.367312 7.569194 39 H 8.874040 7.086658 9.762542 8.163971 9.453057 40 H 11.187058 10.279568 12.426385 11.612949 12.629386 41 H 11.281847 9.556416 12.219910 10.639971 11.934471 42 H 9.202235 8.531762 10.309931 9.714336 10.550352 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625777 8.149238 10.322736 8.955484 10.020537 45 H 1.084447 3.408720 2.132062 3.878704 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.371001 3.258468 0.000000 34 H 10.015321 2.626675 1.778357 0.000000 35 H 8.323590 3.063800 4.285347 4.772424 0.000000 36 H 10.048719 2.501088 4.735473 4.551941 1.775492 37 H 9.102877 2.479090 4.868258 4.902487 1.773788 38 H 8.734735 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332203 4.555523 4.593096 3.573695 40 H 13.989385 4.506359 6.160430 4.656749 6.460747 41 H 13.082468 5.818785 6.625669 6.125801 5.584097 42 H 11.816760 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728045 5.461435 5.941634 44 H 10.988774 7.016918 4.780255 5.205038 7.180226 45 H 4.589535 6.864847 5.947511 7.128824 6.743559 46 H 4.604687 5.593549 4.493800 6.030754 3.873504 47 H 2.681454 8.978770 7.732675 9.162542 8.243662 48 H 2.681888 8.068777 6.699141 8.357994 6.136585 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839656 0.000000 39 H 3.195155 4.736507 2.437529 0.000000 40 H 4.958313 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737904 43 H 6.825422 5.583466 6.725467 8.406024 9.388543 44 H 7.341776 8.396520 3.699605 4.735681 7.230595 45 H 8.036337 6.761518 7.502160 9.376741 11.223378 46 H 5.574402 4.970682 4.392904 6.073567 9.528899 47 H 9.776809 8.567560 8.855649 10.818032 13.326404 48 H 7.894951 7.254260 6.452398 8.137892 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685639 0.000000 44 H 5.904998 4.173174 9.360453 0.000000 45 H 11.717493 9.243588 2.261378 10.099031 0.000000 46 H 8.541891 7.991291 4.803785 7.415932 4.302299 47 H 13.269023 11.115791 4.711871 11.241889 2.453859 48 H 10.584785 10.119102 6.354713 8.923414 4.963199 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375053027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3176 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1351 327. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 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 0.000000576 -0.000002685 -0.000001912 2 9 0.000000394 -0.000002370 -0.000000585 3 9 -0.000000050 0.000000571 -0.000000097 4 8 -0.000000231 0.000001236 0.000000492 5 7 -0.000000179 -0.000001050 0.000002607 6 7 0.000000196 -0.000000064 -0.000001206 7 7 -0.000000419 0.000000216 0.000003297 8 7 -0.000000371 -0.000001287 0.000004676 9 7 -0.000000470 0.000002882 -0.000000008 10 6 0.000000024 -0.000000067 0.000000084 11 6 0.000000232 -0.000000403 -0.000001473 12 6 0.000000025 -0.000001302 0.000001164 13 6 -0.000000004 0.000000114 0.000000023 14 6 0.000000200 0.000000873 -0.000002540 15 6 0.000000332 -0.000000893 -0.000001471 16 6 0.000000143 -0.000001050 -0.000000284 17 6 -0.000000249 0.000001429 0.000000294 18 6 0.000000271 -0.000000803 -0.000001372 19 6 0.000000166 -0.000000924 -0.000000356 20 6 -0.000000259 0.000001599 0.000000292 21 6 -0.000000221 -0.000001869 0.000003487 22 6 0.000000510 -0.000002225 -0.000001757 23 6 -0.000000046 0.000000424 -0.000000070 24 6 0.000000138 -0.000000028 -0.000001078 25 6 -0.000000604 0.000000050 0.000004592 26 6 0.000000177 -0.000000710 -0.000001281 27 6 -0.000000167 0.000001402 -0.000000571 28 6 0.000000080 -0.000000016 -0.000000828 29 6 -0.000000421 0.000002178 -0.000000423 30 6 -0.000000216 0.000001476 -0.000000509 31 6 0.000000110 0.000002406 -0.000000449 32 1 0.000000403 -0.000001325 -0.000001844 33 1 0.000000039 -0.000001313 0.000001259 34 1 0.000000201 -0.000002351 0.000000826 35 1 0.000000027 0.000001808 -0.000002176 36 1 0.000000152 0.000001207 -0.000002565 37 1 0.000000365 0.000000585 -0.000003613 38 1 -0.000000375 0.000001306 0.000001594 39 1 -0.000000368 0.000002340 0.000000573 40 1 0.000000327 -0.000001845 -0.000000621 41 1 -0.000000414 0.000002640 0.000000504 42 1 0.000000011 -0.000002934 0.000003104 43 1 0.000000642 -0.000003031 -0.000001892 44 1 -0.000000774 0.000000820 0.000005408 45 1 0.000000447 -0.000001802 -0.000001653 46 1 -0.000000181 0.000001939 -0.000000456 47 1 0.000000252 -0.000000464 -0.000001160 48 1 -0.000000420 0.000003313 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005408 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000032 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 DE= 4.91D-11 DEPred=-1.48D-12 R=-3.32D+01 Trust test=-3.32D+01 RLast= 8.18D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00240 0.00328 0.00357 0.00531 Eigenvalues --- 0.00735 0.00966 0.01329 0.01428 0.01482 Eigenvalues --- 0.01744 0.01794 0.01888 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02112 0.02120 0.02130 Eigenvalues --- 0.02134 0.02149 0.02162 0.02172 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02272 0.02392 Eigenvalues --- 0.02447 0.02559 0.02957 0.03776 0.04621 Eigenvalues --- 0.04771 0.04908 0.05406 0.05513 0.05619 Eigenvalues --- 0.05702 0.05839 0.05967 0.06547 0.07278 Eigenvalues --- 0.07969 0.08181 0.08305 0.09425 0.12623 Eigenvalues --- 0.14023 0.15152 0.15593 0.15968 0.15997 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16018 Eigenvalues --- 0.16045 0.16078 0.16142 0.16219 0.17079 Eigenvalues --- 0.18139 0.18900 0.19577 0.20155 0.21974 Eigenvalues --- 0.22384 0.22720 0.23029 0.23848 0.23954 Eigenvalues --- 0.24052 0.24410 0.24863 0.24940 0.25001 Eigenvalues --- 0.25176 0.25463 0.25761 0.25991 0.26382 Eigenvalues --- 0.26773 0.28435 0.28795 0.29431 0.30594 Eigenvalues --- 0.31384 0.31732 0.33059 0.34396 0.34433 Eigenvalues --- 0.34552 0.34651 0.34715 0.34836 0.35049 Eigenvalues --- 0.35192 0.35436 0.35469 0.35486 0.35534 Eigenvalues --- 0.35631 0.35685 0.35698 0.35960 0.36070 Eigenvalues --- 0.36165 0.40858 0.41323 0.41438 0.41729 Eigenvalues --- 0.41942 0.42772 0.44052 0.44470 0.45117 Eigenvalues --- 0.45694 0.46137 0.46397 0.46785 0.47150 Eigenvalues --- 0.47183 0.48235 0.49175 0.49612 0.50551 Eigenvalues --- 0.51302 0.53057 0.53797 0.55065 0.59538 Eigenvalues --- 0.62356 0.64085 1.25477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-9.01265898D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.65389697D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 -0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87050 -0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 -0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 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2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 -0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 -0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 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-0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.838370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785092 2.573021 2 9 0 -3.575946 -1.125945 1.748585 3 9 0 -7.051384 -1.125034 -1.411087 4 8 0 -0.882148 0.266435 -1.285301 5 7 0 -2.115591 2.064146 0.705489 6 7 0 1.549895 -1.023391 0.242611 7 7 0 -1.794345 2.768365 -0.416011 8 7 0 -3.442153 3.817352 0.726040 9 7 0 8.661454 1.011314 -1.651984 10 6 0 -1.571929 -0.220248 -0.149367 11 6 0 -0.893978 -1.578996 0.258538 12 6 0 -1.436426 0.809751 1.008311 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817067 -2.549940 -0.934173 15 6 0 0.478253 -1.405634 0.870550 16 6 0 -3.986881 -0.904009 0.469164 17 6 0 -3.548263 -0.266494 -1.777162 18 6 0 2.663829 -0.995031 1.065038 19 6 0 -5.327198 -1.132321 0.191433 20 6 0 -4.886033 -0.481852 -2.108334 21 6 0 -3.098640 2.706287 1.366341 22 6 0 2.423532 -1.376946 2.363751 23 6 0 -5.753534 -0.911344 -1.112616 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620981 3.804828 -0.356657 26 6 0 5.141473 -0.594486 1.261472 27 6 0 4.024914 -0.131193 -0.833866 28 6 0 6.350359 -0.188805 0.714233 29 6 0 5.229240 0.276425 -1.392251 30 6 0 6.403533 0.251205 -0.620688 31 6 0 7.648661 0.670282 -1.189754 32 1 0 -1.535274 -2.019411 1.026519 33 1 0 -0.376974 1.023149 1.163577 34 1 0 -1.864328 0.423992 1.932566 35 1 0 -0.165979 -2.147815 -1.711257 36 1 0 -1.809389 -2.719938 -1.358763 37 1 0 -0.415364 -3.512145 -0.605484 38 1 0 -1.066907 1.224720 -1.353732 39 1 0 -2.850957 0.060737 -2.538581 40 1 0 -6.007419 -1.468679 0.964113 41 1 0 -5.253117 -0.322723 -3.115600 42 1 0 -3.519735 2.338882 2.291373 43 1 0 3.112716 -1.438311 3.192797 44 1 0 -2.623618 4.572570 -1.117878 45 1 0 5.124533 -0.935563 2.290746 46 1 0 3.116987 -0.112075 -1.424277 47 1 0 7.255046 -0.211865 1.311662 48 1 0 5.267161 0.615204 -2.421804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463828 0.000000 3 F 8.794693 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155651 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343475 8.759398 3.148492 4.814866 7 N 6.016605 4.798461 6.617038 2.801325 1.362676 8 N 7.243454 5.049721 6.482364 4.817482 2.198617 9 N 9.385264 12.879662 15.859234 9.579647 11.082005 10 C 3.912036 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101363 6.395888 2.406074 3.868409 12 C 3.743190 2.978669 6.412850 2.421378 1.458243 13 C 5.064397 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412840 2.838924 5.066009 15 C 1.767061 4.157608 7.872741 3.048638 4.335280 16 C 5.267601 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278468 10.026637 4.437266 5.686009 19 C 6.570215 2.343426 2.353921 4.888326 4.560271 20 C 7.450217 4.123955 2.364018 4.155528 4.698409 21 C 6.043806 3.880712 6.165819 4.230475 1.347388 22 C 1.724365 6.036155 10.202299 5.190741 5.932503 23 C 7.535930 3.602001 1.348764 5.014717 5.039213 24 C 3.998642 7.657025 11.188019 5.226916 6.624422 25 C 7.160304 5.445780 6.711471 4.050451 2.100844 26 C 4.724799 8.747178 12.493591 6.596305 7.748705 27 C 4.999352 8.088984 11.135766 4.943800 6.700369 28 C 6.102536 10.023954 13.601479 7.517615 8.760604 29 C 6.319480 9.453190 12.360347 6.112332 7.844935 30 C 6.795676 10.348913 13.548194 7.315947 8.810277 31 C 8.223335 11.741042 14.810924 8.540897 10.043676 32 H 2.778627 2.341795 6.096664 3.316048 4.137061 33 H 3.341913 3.897981 7.469360 2.612435 2.077573 34 H 3.490572 2.316417 6.362786 3.368110 2.063723 35 H 4.398457 4.964131 6.967423 2.554005 5.232807 36 H 4.789701 3.913713 5.479505 3.127874 5.219422 37 H 3.803960 4.607046 7.098173 3.867519 5.975321 38 H 5.274528 4.630904 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342911 3.883092 40 H 6.964488 2.577775 2.617161 5.859939 5.262515 41 H 8.406664 5.207530 2.604387 4.775194 5.490168 42 H 5.950936 3.507535 6.178954 4.903519 2.135913 43 H 2.456338 6.849929 11.162564 6.238466 6.766765 44 H 8.093218 6.449543 7.221757 4.647962 3.142443 45 H 4.454132 8.719433 12.727625 7.093174 7.995667 46 H 4.932210 7.475984 10.218710 4.019411 6.054066 47 H 6.799630 10.878273 14.591819 8.554935 9.662118 48 H 7.142310 9.930976 12.481848 6.263169 8.147664 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674202 12.650144 0.000000 10 C 3.247226 3.008716 4.535006 10.416176 0.000000 11 C 2.506285 4.490571 5.986011 10.082960 1.572323 12 C 3.586757 2.448054 3.626055 10.444375 1.555467 13 C 4.697322 3.474568 4.468206 11.870330 1.542534 14 C 3.052488 5.432120 7.084475 10.150869 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367732 4.759618 12.967194 2.584977 17 C 5.535666 3.760230 4.791146 12.277038 2.560811 18 C 1.384932 6.019300 7.781835 6.883250 4.474004 19 C 6.878146 5.297677 5.323388 14.271501 3.879441 20 C 6.873236 4.794413 5.348048 13.637162 3.858662 21 C 6.064829 2.209483 1.327574 12.258998 3.632192 22 C 2.321093 6.534613 8.004317 7.793688 4.859776 23 C 7.428948 5.449834 5.575276 14.552643 4.346410 24 C 2.463842 6.714887 8.607159 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695082 4.164699 26 C 3.757854 7.888491 9.665901 4.843251 6.870247 27 C 2.842629 6.515046 8.589610 4.844805 5.639249 28 C 4.895244 8.738336 10.580299 3.518583 7.969281 29 C 4.230824 7.516220 9.603040 3.519605 6.931619 30 C 5.091923 8.578065 10.557869 2.596063 8.003274 31 C 6.489618 9.704174 11.686764 1.164350 9.321734 32 H 3.335391 5.007076 6.147705 10.969637 2.149660 33 H 2.957927 2.747693 4.170651 9.466821 2.167435 34 H 4.075265 3.319155 3.931936 11.134902 2.198860 35 H 2.833047 5.338358 7.228897 9.375883 2.851616 36 H 4.089922 5.568705 7.053260 11.119657 2.787020 37 H 3.282591 6.432908 8.040892 10.195365 3.518846 38 H 3.801312 1.947133 4.085216 9.735271 1.947684 39 H 5.317693 3.599025 5.011927 11.585562 2.724556 40 H 7.604725 6.132477 5.880425 15.105303 4.740463 41 H 7.619022 5.367095 5.931106 14.054790 4.728656 42 H 6.418992 3.239036 2.154567 12.872213 4.037363 43 H 3.364248 7.402626 8.756323 7.762800 5.882146 44 H 7.112238 2.106055 2.154156 11.845702 5.001516 45 H 4.120753 8.301596 9.921018 5.643160 7.162990 46 H 2.462680 5.782276 7.942706 5.661711 4.860353 47 H 5.860903 9.682877 11.445855 3.501050 8.947076 48 H 4.858206 7.650110 9.798716 3.502963 7.255005 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837469 4.511116 17 C 3.593322 3.657461 1.400548 3.658440 4.951853 18 C 3.694515 4.480239 5.950371 4.304790 2.232299 19 C 4.456171 4.424595 2.458227 4.859826 5.851424 20 C 4.768889 4.825090 2.447648 4.712974 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472464 22 C 3.934288 4.638765 6.242210 4.770084 2.452465 23 C 5.093241 5.108612 2.803936 5.204377 6.558387 24 C 4.961558 5.591967 7.085295 5.364138 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196919 6.730879 8.383482 6.644461 4.749358 27 C 5.242612 5.839968 7.099690 5.413426 4.136186 28 C 7.390582 7.856056 9.488042 7.724260 5.998894 29 C 6.607684 7.104804 8.370356 6.689993 5.524623 30 C 7.574717 8.026865 9.489834 7.751242 6.330706 31 C 8.951730 9.348248 10.790282 9.061109 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156438 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426518 2.755106 3.806114 3.775409 39 H 3.787131 3.891318 2.134659 3.677835 4.985585 40 H 5.163070 5.107561 3.433475 5.631374 6.486654 41 H 5.653771 5.732039 3.432499 5.421961 7.064750 42 H 5.135833 2.885250 3.971677 6.450514 5.658979 43 H 4.968226 5.524532 7.246712 5.806100 3.512021 44 H 6.536661 4.482065 5.098840 7.350342 7.022419 45 H 6.384853 6.909193 8.651818 6.950462 4.881172 46 H 4.590377 5.244122 6.256771 4.654049 3.728598 47 H 8.329748 8.756564 10.470772 8.698815 6.895258 48 H 7.068124 7.532703 8.616764 7.017764 6.152806 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824674 4.349850 6.855405 4.591491 5.043051 22 C 6.701233 7.351367 1.374866 8.053112 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850347 1.474339 9.307501 9.221417 25 C 4.972003 4.410596 7.279360 5.656806 5.155042 26 C 9.167901 9.211536 2.517488 10.536950 10.579185 27 C 8.153772 7.632898 2.490905 9.461263 9.008452 28 C 10.364850 10.207634 3.789930 11.727270 11.589187 29 C 9.476032 8.802697 3.773090 10.767126 10.168898 30 C 10.511089 10.032133 4.287209 11.839921 11.410729 31 C 11.858172 11.251387 5.718907 13.173077 12.621004 32 H 2.750481 3.871107 4.322418 3.982836 4.839315 33 H 4.150611 4.513114 3.650923 5.485966 5.770791 34 H 2.900062 4.132128 4.823944 4.176735 5.126414 35 H 4.571715 3.870860 4.128503 5.593714 5.021156 36 H 3.373483 3.036137 5.372131 4.159160 3.877708 37 H 4.551152 4.660702 4.313691 5.515864 5.606078 38 H 4.047306 2.925771 4.969520 5.108156 4.250592 39 H 3.356723 1.083086 6.671849 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749001 4.831332 7.131293 4.441386 5.401918 43 H 7.622856 8.392991 2.219315 8.962921 9.643484 44 H 5.862602 4.970530 7.982505 6.447435 5.625540 45 H 9.291772 9.602756 2.749721 10.662293 10.943910 46 H 7.394405 6.676371 2.679861 8.657695 8.040708 47 H 11.294680 11.236339 4.664059 12.665505 12.616460 48 H 9.813410 8.882829 4.639856 11.050941 10.217100 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126494 8.897546 0.000000 24 C 7.829241 2.544865 9.850676 0.000000 25 C 2.098493 7.726482 5.711973 7.948389 0.000000 26 C 8.877250 3.035534 11.155172 1.407115 9.067966 27 C 7.977294 3.786962 9.813480 1.406565 7.738729 28 C 9.904059 4.421827 12.262286 2.431996 9.878303 29 C 9.103166 4.971236 11.050353 2.432367 8.668798 30 C 10.013341 5.234325 12.222429 2.813037 9.702567 31 C 11.233139 6.642327 13.495418 4.244750 10.769632 32 H 4.989169 4.227659 4.857718 5.705385 6.083889 33 H 3.206483 3.878622 6.150667 4.666774 3.883867 34 H 2.655749 4.670658 5.116852 6.078349 4.152483 35 H 6.452473 4.889325 5.753955 4.937971 6.579965 36 H 6.207437 5.794683 4.346019 6.429292 6.650976 37 H 7.053862 4.629769 5.959649 5.384818 7.646226 38 H 3.704292 5.724641 5.156101 5.649562 3.172738 39 H 4.723208 7.343025 3.376873 7.483331 4.339574 40 H 5.104226 8.546832 2.165152 10.016718 6.404863 41 H 5.822755 9.490291 2.146821 9.898791 5.619305 42 H 1.080737 7.009639 5.209698 8.222034 3.157344 43 H 7.687300 1.079842 9.870393 2.952232 8.541921 44 H 3.143247 8.543548 6.314246 8.509138 1.081153 45 H 9.040916 2.737801 11.398061 2.167582 9.459019 46 H 7.373244 4.053386 8.911908 2.150086 7.028956 47 H 10.757203 5.080141 13.251020 3.414197 10.791341 48 H 9.418561 5.912396 11.202680 3.414756 8.755646 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751486 4.969799 6.850383 6.206407 7.053706 34 H 7.111183 6.530280 8.327121 7.835489 8.654853 35 H 6.278455 4.732882 7.223807 5.923436 7.078356 36 H 7.726426 6.404390 8.791213 7.649942 8.764960 37 H 6.548030 5.585613 7.652532 6.843524 7.788478 38 H 6.978022 5.294847 7.828817 6.367277 7.569185 39 H 8.874044 7.086642 9.762545 8.163955 9.453051 40 H 11.187066 10.279558 12.426391 11.612939 12.629383 41 H 11.281849 9.556404 12.219910 10.639959 11.934465 42 H 9.202276 8.531713 10.309963 9.714287 10.550343 43 H 2.925391 4.330668 4.264607 5.333167 5.312872 44 H 9.625821 8.149174 10.322771 8.955419 10.020521 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370991 3.258468 0.000000 34 H 10.015313 2.626675 1.778357 0.000000 35 H 8.323595 3.063800 4.285347 4.772424 0.000000 36 H 10.048724 2.501088 4.735473 4.551940 1.775492 37 H 9.102887 2.479090 4.868259 4.902487 1.773788 38 H 8.734725 4.050845 2.617916 3.475169 3.509058 39 H 10.603436 4.332202 4.555524 4.593097 3.573692 40 H 13.989382 4.506360 6.160431 4.656749 6.460747 41 H 13.082462 5.818785 6.625670 6.125802 5.584095 42 H 11.816748 4.953045 3.588875 2.556544 6.884706 43 H 6.650392 5.160838 4.728050 5.461440 5.941632 44 H 10.988755 7.016918 4.780255 5.205038 7.180228 45 H 4.589536 6.864840 5.947574 7.128876 6.743523 46 H 4.604688 5.593555 4.493716 6.030693 3.873559 47 H 2.681454 8.978767 7.732717 9.162577 8.243637 48 H 2.681888 8.068782 6.699078 8.357945 6.136625 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195151 4.736504 2.437530 0.000000 40 H 4.958312 6.157148 6.085677 4.956938 0.000000 41 H 4.548888 6.314820 4.798241 2.500074 4.304213 42 H 6.468418 7.229344 4.532606 5.381975 4.737901 43 H 6.825422 5.583464 6.725468 8.406024 9.388547 44 H 7.341776 8.396521 3.699605 4.735685 7.230594 45 H 8.036304 6.761463 7.502198 9.376750 11.223392 46 H 5.574444 4.970755 4.392831 6.073540 9.528881 47 H 9.776788 8.567525 8.855677 10.818039 13.326416 48 H 7.894985 7.254317 6.452341 8.137869 11.955048 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360456 0.000000 45 H 11.717499 9.243666 2.261384 10.099113 0.000000 46 H 8.541873 7.991203 4.803780 7.415816 4.302299 47 H 13.269027 11.115847 4.711872 11.241952 2.453860 48 H 10.584768 10.119024 6.354707 8.923305 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376821662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 5.18D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1635 968. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000576 -0.000002821 -0.000001969 2 9 0.000000398 -0.000002358 -0.000000639 3 9 -0.000000092 0.000000564 -0.000000117 4 8 -0.000000218 0.000001231 0.000000530 5 7 -0.000000395 -0.000001154 0.000002798 6 7 0.000000138 -0.000000154 -0.000001150 7 7 -0.000000251 0.000000423 0.000003278 8 7 -0.000000305 -0.000001464 0.000004772 9 7 -0.000000404 0.000002895 -0.000000049 10 6 -0.000000036 -0.000000149 0.000000011 11 6 0.000000234 -0.000000376 -0.000001450 12 6 0.000000065 -0.000001485 0.000001157 13 6 -0.000000043 0.000000094 0.000000118 14 6 0.000000200 0.000000908 -0.000002492 15 6 0.000000292 -0.000000747 -0.000001502 16 6 0.000000218 -0.000001026 -0.000000319 17 6 -0.000000158 0.000001439 0.000000368 18 6 0.000000319 -0.000000820 -0.000001501 19 6 0.000000183 -0.000000928 -0.000000362 20 6 -0.000000256 0.000001624 0.000000225 21 6 -0.000000218 -0.000001646 0.000003482 22 6 0.000000497 -0.000002131 -0.000001701 23 6 -0.000000072 0.000000397 0.000000033 24 6 0.000000169 -0.000000028 -0.000001055 25 6 -0.000000718 0.000000036 0.000004461 26 6 0.000000152 -0.000000681 -0.000001331 27 6 -0.000000099 0.000001383 -0.000000522 28 6 0.000000090 0.000000070 -0.000000998 29 6 -0.000000253 0.000002162 -0.000000375 30 6 -0.000000169 0.000001496 -0.000000553 31 6 -0.000000211 0.000002303 -0.000000280 32 1 0.000000394 -0.000001318 -0.000001841 33 1 0.000000050 -0.000001298 0.000001248 34 1 0.000000187 -0.000002320 0.000000840 35 1 0.000000026 0.000001792 -0.000002191 36 1 0.000000169 0.000001198 -0.000002571 37 1 0.000000378 0.000000577 -0.000003633 38 1 -0.000000375 0.000001334 0.000001529 39 1 -0.000000387 0.000002351 0.000000548 40 1 0.000000324 -0.000001845 -0.000000629 41 1 -0.000000410 0.000002645 0.000000489 42 1 0.000000066 -0.000002945 0.000003051 43 1 0.000000635 -0.000003039 -0.000001843 44 1 -0.000000768 0.000000834 0.000005397 45 1 0.000000473 -0.000001779 -0.000001632 46 1 -0.000000196 0.000001925 -0.000000480 47 1 0.000000222 -0.000000454 -0.000001160 48 1 -0.000000422 0.000003283 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005397 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000041 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 DE= -2.23D-11 DEPred=-7.84D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00089 0.00239 0.00334 0.00344 0.00530 Eigenvalues --- 0.00733 0.00966 0.01334 0.01438 0.01484 Eigenvalues --- 0.01743 0.01797 0.01894 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02113 0.02119 0.02130 Eigenvalues --- 0.02136 0.02150 0.02162 0.02175 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02272 0.02393 Eigenvalues --- 0.02447 0.02551 0.02962 0.03774 0.04493 Eigenvalues --- 0.04780 0.04916 0.05381 0.05513 0.05617 Eigenvalues --- 0.05637 0.05837 0.05941 0.06555 0.07253 Eigenvalues --- 0.07958 0.08224 0.08304 0.09422 0.12623 Eigenvalues --- 0.13995 0.15138 0.15566 0.15968 0.15997 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16043 0.16078 0.16140 0.16219 0.17069 Eigenvalues --- 0.18134 0.18901 0.19537 0.20071 0.21970 Eigenvalues --- 0.22382 0.22718 0.23075 0.23859 0.23959 Eigenvalues --- 0.24068 0.24413 0.24864 0.24930 0.24995 Eigenvalues --- 0.25172 0.25464 0.25760 0.25992 0.26373 Eigenvalues --- 0.26814 0.28438 0.28764 0.29407 0.30643 Eigenvalues --- 0.31410 0.31730 0.32819 0.34406 0.34434 Eigenvalues --- 0.34553 0.34649 0.34722 0.34825 0.35042 Eigenvalues --- 0.35189 0.35436 0.35473 0.35488 0.35534 Eigenvalues --- 0.35631 0.35682 0.35699 0.35957 0.36069 Eigenvalues --- 0.36140 0.40849 0.41344 0.41430 0.41714 Eigenvalues --- 0.41941 0.42778 0.44003 0.44486 0.45088 Eigenvalues --- 0.45701 0.46146 0.46434 0.46783 0.47153 Eigenvalues --- 0.47187 0.48182 0.49273 0.49658 0.50872 Eigenvalues --- 0.51315 0.53093 0.53796 0.55054 0.59453 Eigenvalues --- 0.62305 0.64112 1.25504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.31423911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.39855 0.60145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 -0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 -0.00000 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D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 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=-1.069205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785099 2.573013 2 9 0 -3.575943 -1.125953 1.748582 3 9 0 -7.051387 -1.125028 -1.411084 4 8 0 -0.882150 0.266440 -1.285302 5 7 0 -2.115591 2.064144 0.705497 6 7 0 1.549896 -1.023392 0.242607 7 7 0 -1.794346 2.768368 -0.416000 8 7 0 -3.442154 3.817348 0.726057 9 7 0 8.661459 1.011305 -1.651982 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893977 -1.578996 0.258529 12 6 0 -1.436425 0.809748 1.008313 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817066 -2.549935 -0.934186 15 6 0 0.478253 -1.405636 0.870543 16 6 0 -3.986880 -0.904011 0.469163 17 6 0 -3.548266 -0.266486 -1.777161 18 6 0 2.663828 -0.995032 1.065035 19 6 0 -5.327197 -1.132322 0.191434 20 6 0 -4.886036 -0.481842 -2.108331 21 6 0 -3.098639 2.706281 1.366353 22 6 0 2.423530 -1.376949 2.363747 23 6 0 -5.753536 -0.911338 -1.112613 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620984 3.804830 -0.356641 26 6 0 5.141464 -0.594443 1.261486 27 6 0 4.024925 -0.131237 -0.833881 28 6 0 6.350351 -0.188764 0.714248 29 6 0 5.229251 0.276379 -1.392266 30 6 0 6.403535 0.251201 -0.620688 31 6 0 7.648665 0.670275 -1.189753 32 1 0 -1.535273 -2.019416 1.026508 33 1 0 -0.376973 1.023145 1.163578 34 1 0 -1.864326 0.423985 1.932566 35 1 0 -0.165978 -2.147806 -1.711268 36 1 0 -1.809387 -2.719932 -1.358776 37 1 0 -0.415362 -3.512142 -0.605501 38 1 0 -1.066910 1.224726 -1.353730 39 1 0 -2.850962 0.060750 -2.538580 40 1 0 -6.007417 -1.468684 0.964113 41 1 0 -5.253123 -0.322708 -3.115597 42 1 0 -3.519733 2.338872 2.291384 43 1 0 3.112713 -1.438319 3.192794 44 1 0 -2.623622 4.572574 -1.117859 45 1 0 5.124516 -0.935481 2.290773 46 1 0 3.117004 -0.112151 -1.424304 47 1 0 7.255031 -0.211790 1.311689 48 1 0 5.267180 0.615123 -2.421830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668649 4.289490 6.325463 0.000000 5 N 5.155647 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814867 7 N 6.016603 4.798462 6.617038 2.801326 1.362676 8 N 7.243449 5.049721 6.482362 4.817482 2.198617 9 N 9.385265 12.879662 15.859239 9.579653 11.082011 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743186 2.978669 6.412849 2.421378 1.458243 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043801 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190742 5.932498 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624421 25 C 7.160301 5.445781 6.711469 4.050451 2.100844 26 C 4.724799 8.747168 12.493589 6.596300 7.748681 27 C 4.999352 8.088990 11.135774 4.943815 6.700396 28 C 6.102536 10.023945 13.601478 7.517611 8.760585 29 C 6.319481 9.453195 12.360355 6.112345 7.844961 30 C 6.795677 10.348911 13.548198 7.315952 8.810280 31 C 8.223336 11.741041 14.810929 8.540902 10.043681 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341911 3.897981 7.469359 2.612435 2.077573 34 H 3.490567 2.316417 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967427 2.554004 5.232807 36 H 4.789701 3.913715 5.479508 3.127873 5.219422 37 H 3.803962 4.607046 7.098176 3.867519 5.975321 38 H 5.274528 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950930 3.507535 6.178952 4.903519 2.135913 43 H 2.456338 6.849922 11.162560 6.238467 6.766760 44 H 8.093216 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719417 12.727619 7.093164 7.995624 46 H 4.932211 7.475997 10.218721 4.019438 6.054119 47 H 6.799630 10.878261 14.591816 8.554927 9.662086 48 H 7.142311 9.930987 12.481860 6.263189 8.147708 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674211 12.650153 0.000000 10 C 3.247227 3.008717 4.535006 10.416180 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586756 2.448054 3.626055 10.444379 1.555467 13 C 4.697323 3.474569 4.468205 11.870334 1.542534 14 C 3.052488 5.432121 7.084475 10.150866 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967196 2.584977 17 C 5.535669 3.760230 4.791144 12.277044 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878146 5.297678 5.323387 14.271503 3.879441 20 C 6.873239 4.794413 5.348045 13.637169 3.858662 21 C 6.064828 2.209483 1.327574 12.259004 3.632192 22 C 2.321093 6.534610 8.004311 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552647 4.346410 24 C 2.463842 6.714888 8.607159 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695093 4.164699 26 C 3.757855 7.888468 9.665872 4.843251 6.870240 27 C 2.842628 6.515078 8.589644 4.844805 5.639260 28 C 4.895244 8.738317 10.580275 3.518583 7.969276 29 C 4.230823 7.516251 9.603073 3.519605 6.931629 30 C 5.091923 8.578070 10.557875 2.596063 8.003277 31 C 6.489618 9.704182 11.686772 1.164350 9.321737 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957925 2.747693 4.170651 9.466824 2.167435 34 H 4.075264 3.319155 3.931936 11.134903 2.198860 35 H 2.833048 5.338358 7.228897 9.375881 2.851616 36 H 4.089922 5.568706 7.053261 11.119655 2.787020 37 H 3.282590 6.432908 8.040892 10.195360 3.518846 38 H 3.801315 1.947134 4.085216 9.735279 1.947684 39 H 5.317698 3.599024 5.011925 11.585570 2.724557 40 H 7.604725 6.132478 5.880424 15.105304 4.740463 41 H 7.619026 5.367095 5.931103 14.054798 4.728656 42 H 6.418991 3.239036 2.154567 12.872218 4.037363 43 H 3.364248 7.402623 8.756318 7.762802 5.882144 44 H 7.112240 2.106055 2.154156 11.845716 5.001516 45 H 4.120755 8.301553 9.920965 5.643160 7.162977 46 H 2.462677 5.782337 7.942768 5.661711 4.860374 47 H 5.860904 9.682845 11.445815 3.501050 8.947066 48 H 4.858205 7.650162 9.798772 3.502963 7.255022 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944836 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803935 5.204380 6.558387 24 C 4.961558 5.591965 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730860 8.383477 6.644472 4.749359 27 C 5.242610 5.839988 7.099700 5.413412 4.136185 28 C 7.390583 7.856041 9.488039 7.724269 5.998895 29 C 6.607683 7.104822 8.370365 6.689980 5.524623 30 C 7.574717 8.026867 9.489837 7.751240 6.330706 31 C 8.951730 9.348251 10.790285 9.061107 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350342 7.022419 45 H 6.384857 6.909159 8.651808 6.950484 4.881174 46 H 4.590374 5.244162 6.256788 4.654021 3.728596 47 H 8.329750 8.756539 10.470765 8.698829 6.895259 48 H 7.068122 7.532734 8.616778 7.017744 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855401 4.591490 5.043050 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279359 5.656805 5.155040 26 C 9.167894 9.211534 2.517488 10.536945 10.579183 27 C 8.153779 7.632908 2.490905 9.461270 9.008461 28 C 10.364844 10.207634 3.789930 11.727266 11.589187 29 C 9.476039 8.802708 3.773090 10.767133 10.168908 30 C 10.511090 10.032138 4.287210 11.839922 11.410735 31 C 11.858173 11.251392 5.718908 13.173079 12.621010 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401917 43 H 7.622851 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291760 9.602750 2.749722 10.662284 10.943906 46 H 7.394419 6.676388 2.679860 8.657707 8.040723 47 H 11.294671 11.236335 4.664060 12.665497 12.616457 48 H 9.813422 8.882845 4.639856 11.050952 10.217114 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829240 2.544865 9.850677 0.000000 25 C 2.098493 7.726478 5.711971 7.948390 0.000000 26 C 8.877222 3.035533 11.155169 1.407115 9.067940 27 C 7.977323 3.786963 9.813488 1.406565 7.738764 28 C 9.904036 4.421827 12.262284 2.431996 9.878282 29 C 9.103195 4.971237 11.050362 2.432367 8.668833 30 C 10.013344 5.234326 12.222433 2.813037 9.702574 31 C 11.233144 6.642328 13.495422 4.244750 10.769642 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878617 6.150667 4.666772 3.883867 34 H 2.655749 4.670652 5.116851 6.078346 4.152483 35 H 6.452474 4.889327 5.753959 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629771 5.959651 5.384818 7.646226 38 H 3.704292 5.724641 5.156100 5.649565 3.172738 39 H 4.723207 7.343027 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009631 5.209697 8.222031 3.157344 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543545 6.314245 8.509140 1.081153 45 H 9.040866 2.737800 11.398054 2.167582 9.458970 46 H 7.373299 4.053387 8.911921 2.150086 7.029022 47 H 10.757165 5.080140 13.251016 3.414197 10.791303 48 H 9.418609 5.912397 11.202692 3.414756 8.755705 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159713 8.101349 7.541879 8.419836 33 H 5.751463 4.969823 6.850365 6.206427 7.053707 34 H 7.111163 6.530296 8.327105 7.835504 8.654853 35 H 6.278468 4.732867 7.223816 5.923423 7.078355 36 H 7.726437 6.404378 8.791221 7.649930 8.764959 37 H 6.548047 5.585590 7.652545 6.843504 7.788474 38 H 6.978011 5.294871 7.828809 6.367298 7.569191 39 H 8.874044 7.086654 9.762546 8.163968 9.453057 40 H 11.187059 10.279564 12.426386 11.612945 12.629384 41 H 11.281850 9.556414 12.219912 10.639969 11.934472 42 H 9.202247 8.531739 10.309940 9.714313 10.550345 43 H 2.925390 4.330670 4.264608 5.333169 5.312874 44 H 9.625795 8.149212 10.322750 8.955458 10.020530 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370994 3.258469 0.000000 34 H 10.015314 2.626676 1.778357 0.000000 35 H 8.323593 3.063800 4.285346 4.772423 0.000000 36 H 10.048722 2.501088 4.735473 4.551941 1.775492 37 H 9.102883 2.479090 4.868258 4.902487 1.773788 38 H 8.734732 4.050846 2.617917 3.475169 3.509057 39 H 10.603443 4.332202 4.555524 4.593097 3.573696 40 H 13.989383 4.506359 6.160430 4.656748 6.460749 41 H 13.082470 5.818784 6.625669 6.125802 5.584099 42 H 11.816752 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728046 5.461434 5.941633 44 H 10.988767 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864844 5.947534 7.128841 6.743545 46 H 4.604688 5.593552 4.493762 6.030727 3.873527 47 H 2.681454 8.978769 7.732689 9.162552 8.243653 48 H 2.681888 8.068779 6.699111 8.357971 6.136602 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583466 6.725469 8.406025 9.388541 44 H 7.341776 8.396521 3.699605 4.735683 7.230593 45 H 8.036324 6.761497 7.502177 9.376746 11.223381 46 H 5.574419 4.970712 4.392875 6.073559 9.528892 47 H 9.776801 8.567547 8.855661 10.818038 13.326407 48 H 7.894966 7.254284 6.452375 8.137886 11.955058 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685639 0.000000 44 H 5.905000 4.173174 9.360455 0.000000 45 H 11.717496 9.243615 2.261380 10.099064 0.000000 46 H 8.541887 7.991253 4.803783 7.415885 4.302299 47 H 13.269027 11.115809 4.711871 11.241915 2.453859 48 H 10.584782 10.119068 6.354711 8.923370 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376324755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000609 -0.000002674 -0.000001941 2 9 0.000000397 -0.000002372 -0.000000573 3 9 -0.000000041 0.000000573 -0.000000095 4 8 -0.000000220 0.000001255 0.000000516 5 7 -0.000000095 -0.000001129 0.000002594 6 7 0.000000176 -0.000000059 -0.000001221 7 7 -0.000000466 0.000000183 0.000003371 8 7 -0.000000379 -0.000001204 0.000004609 9 7 -0.000000374 0.000002916 -0.000000054 10 6 0.000000013 -0.000000056 0.000000107 11 6 0.000000237 -0.000000408 -0.000001470 12 6 0.000000024 -0.000001268 0.000001178 13 6 0.000000009 0.000000097 0.000000035 14 6 0.000000189 0.000000883 -0.000002515 15 6 0.000000265 -0.000000891 -0.000001475 16 6 0.000000142 -0.000001058 -0.000000308 17 6 -0.000000264 0.000001428 0.000000285 18 6 0.000000276 -0.000000820 -0.000001319 19 6 0.000000151 -0.000000923 -0.000000379 20 6 -0.000000258 0.000001599 0.000000304 21 6 -0.000000180 -0.000001859 0.000003421 22 6 0.000000523 -0.000002226 -0.000001746 23 6 -0.000000041 0.000000426 -0.000000073 24 6 0.000000121 -0.000000031 -0.000001097 25 6 -0.000000622 0.000000039 0.000004629 26 6 0.000000257 -0.000000687 -0.000001293 27 6 -0.000000095 0.000001422 -0.000000602 28 6 0.000000136 0.000000057 -0.000001023 29 6 -0.000000258 0.000002183 -0.000000350 30 6 -0.000000148 0.000001492 -0.000000523 31 6 -0.000000282 0.000002274 -0.000000266 32 1 0.000000399 -0.000001320 -0.000001853 33 1 0.000000012 -0.000001319 0.000001250 34 1 0.000000207 -0.000002337 0.000000829 35 1 0.000000035 0.000001809 -0.000002196 36 1 0.000000148 0.000001206 -0.000002573 37 1 0.000000371 0.000000577 -0.000003619 38 1 -0.000000366 0.000001305 0.000001560 39 1 -0.000000382 0.000002338 0.000000575 40 1 0.000000323 -0.000001846 -0.000000620 41 1 -0.000000406 0.000002640 0.000000514 42 1 -0.000000010 -0.000002968 0.000003164 43 1 0.000000627 -0.000003038 -0.000001897 44 1 -0.000000773 0.000000830 0.000005398 45 1 0.000000445 -0.000001808 -0.000001631 46 1 -0.000000199 0.000001941 -0.000000466 47 1 0.000000197 -0.000000469 -0.000001179 48 1 -0.000000433 0.000003297 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005398 RMS 0.000001477 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 0.000000017 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 50 DE= -1.55D-11 DEPred=-1.07D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00083 0.00240 0.00337 0.00370 0.00531 Eigenvalues --- 0.00733 0.00966 0.01332 0.01425 0.01481 Eigenvalues --- 0.01745 0.01793 0.01888 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02112 0.02120 0.02130 Eigenvalues --- 0.02134 0.02150 0.02162 0.02173 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02272 0.02393 Eigenvalues --- 0.02447 0.02560 0.02958 0.03776 0.04607 Eigenvalues --- 0.04769 0.04906 0.05399 0.05513 0.05619 Eigenvalues --- 0.05694 0.05839 0.05927 0.06554 0.07263 Eigenvalues --- 0.07969 0.08193 0.08305 0.09423 0.12614 Eigenvalues --- 0.13998 0.15152 0.15553 0.15970 0.15998 Eigenvalues --- 0.16002 0.16002 0.16005 0.16008 0.16019 Eigenvalues --- 0.16043 0.16079 0.16138 0.16220 0.17071 Eigenvalues --- 0.18140 0.18895 0.19605 0.20168 0.21974 Eigenvalues --- 0.22388 0.22728 0.23015 0.23855 0.23956 Eigenvalues --- 0.24037 0.24413 0.24882 0.24940 0.25002 Eigenvalues --- 0.25165 0.25466 0.25761 0.25987 0.26379 Eigenvalues --- 0.26777 0.28439 0.28782 0.29436 0.30606 Eigenvalues --- 0.31398 0.31746 0.33079 0.34418 0.34435 Eigenvalues --- 0.34552 0.34659 0.34716 0.34831 0.35044 Eigenvalues --- 0.35196 0.35435 0.35469 0.35487 0.35534 Eigenvalues --- 0.35631 0.35685 0.35697 0.35971 0.36069 Eigenvalues --- 0.36194 0.40833 0.41307 0.41416 0.41720 Eigenvalues --- 0.41937 0.42796 0.44055 0.44507 0.45126 Eigenvalues --- 0.45694 0.46143 0.46424 0.46787 0.47151 Eigenvalues --- 0.47182 0.48189 0.49233 0.49621 0.50529 Eigenvalues --- 0.51299 0.53028 0.53784 0.55042 0.59483 Eigenvalues --- 0.62357 0.64118 1.25446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.91513949D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.31947634D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 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2.08119 A40 2.04048 0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 -0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 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0.00000 -0.98966 D11 1.10063 -0.00000 0.00000 0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D13 2.12956 0.00000 0.00000 0.00000 0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 0.00000 0.00000 -2.06334 D15 -0.00690 -0.00000 0.00000 0.00000 0.00000 -0.00690 D16 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D19 0.02357 0.00000 0.00000 -0.00000 -0.00000 0.02357 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00500 -0.00000 0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D24 0.00611 -0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 -0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 0.00000 0.00000 -0.00000 -0.00000 -0.92237 D31 1.25291 -0.00000 0.00000 -0.00000 -0.00000 1.25291 D32 -2.98310 0.00000 0.00000 -0.00000 -0.00000 -2.98310 D33 -2.99005 0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 0.00000 -0.00000 -0.00000 1.23239 D36 1.17194 -0.00000 0.00000 -0.00000 -0.00000 1.17194 D37 -2.93598 -0.00000 0.00000 -0.00000 -0.00000 -2.93598 D38 -0.88880 0.00000 0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03654 -0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D43 1.11043 0.00000 0.00000 -0.00000 -0.00000 1.11043 D44 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 -0.00000 0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 0.00000 0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 -0.00000 0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 0.00000 0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 0.00000 0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 D54 1.12803 0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 -0.00000 0.00000 0.00000 0.00000 -1.08109 D58 3.09719 -0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 -0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12105 0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96327 0.00000 0.00000 0.00001 0.00001 1.96328 D64 -1.21808 0.00000 0.00000 0.00000 0.00000 -1.21808 D65 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-0.00000 -0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D87 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07699 0.00000 0.00000 0.00005 0.00005 -3.07693 D90 0.06526 0.00000 0.00000 0.00005 0.00005 0.06531 D91 0.06715 0.00000 0.00000 0.00005 0.00005 0.06720 D92 -3.07380 0.00000 0.00000 0.00005 0.00005 -3.07374 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00816 0.00000 0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13407 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.562439D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785093 2.573022 2 9 0 -3.575946 -1.125942 1.748587 3 9 0 -7.051384 -1.125036 -1.411086 4 8 0 -0.882148 0.266432 -1.285301 5 7 0 -2.115590 2.064147 0.705485 6 7 0 1.549895 -1.023391 0.242613 7 7 0 -1.794343 2.768364 -0.416016 8 7 0 -3.442150 3.817354 0.726033 9 7 0 8.661451 1.011320 -1.651982 10 6 0 -1.571929 -0.220248 -0.149367 11 6 0 -0.893978 -1.578996 0.258540 12 6 0 -1.436425 0.809752 1.008309 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817068 -2.549942 -0.934169 15 6 0 0.478253 -1.405634 0.870552 16 6 0 -3.986881 -0.904008 0.469166 17 6 0 -3.548263 -0.266497 -1.777162 18 6 0 2.663828 -0.995032 1.065039 19 6 0 -5.327198 -1.132320 0.191435 20 6 0 -4.886033 -0.481855 -2.108333 21 6 0 -3.098638 2.706290 1.366336 22 6 0 2.423533 -1.376947 2.363752 23 6 0 -5.753534 -0.911345 -1.112614 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620979 3.804828 -0.356664 26 6 0 5.141476 -0.594502 1.261468 27 6 0 4.024910 -0.131177 -0.833860 28 6 0 6.350361 -0.188819 0.714229 29 6 0 5.229235 0.276443 -1.392245 30 6 0 6.403531 0.251208 -0.620687 31 6 0 7.648659 0.670286 -1.189752 32 1 0 -1.535275 -2.019410 1.026521 33 1 0 -0.376973 1.023149 1.163575 34 1 0 -1.864328 0.423995 1.932565 35 1 0 -0.165980 -2.147819 -1.711254 36 1 0 -1.809389 -2.719941 -1.358759 37 1 0 -0.415364 -3.512147 -0.605479 38 1 0 -1.066907 1.224717 -1.353735 39 1 0 -2.850957 0.060733 -2.538581 40 1 0 -6.007420 -1.468677 0.964115 41 1 0 -5.253117 -0.322729 -3.115600 42 1 0 -3.519733 2.338887 2.291369 43 1 0 3.112716 -1.438311 3.192798 44 1 0 -2.623615 4.572568 -1.117886 45 1 0 5.124538 -0.935593 2.290737 46 1 0 3.116980 -0.112047 -1.424267 47 1 0 7.255051 -0.211891 1.311654 48 1 0 5.267154 0.615235 -2.421794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463829 0.000000 3 F 8.794694 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155654 3.660242 6.246025 2.952354 0.000000 6 N 2.575441 5.343475 8.759398 3.148491 4.814865 7 N 6.016608 4.798461 6.617039 2.801325 1.362676 8 N 7.243457 5.049722 6.482367 4.817482 2.198617 9 N 9.385264 12.879661 15.859232 9.579645 11.082000 10 C 3.912038 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101363 6.395888 2.406074 3.868409 12 C 3.743193 2.978670 6.412850 2.421378 1.458243 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103214 6.412839 2.838924 5.066009 15 C 1.767061 4.157608 7.872740 3.048638 4.335279 16 C 5.267602 1.361999 3.602135 3.753326 3.516750 17 C 6.308919 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278468 10.026637 4.437266 5.686008 19 C 6.570215 2.343426 2.353921 4.888326 4.560272 20 C 7.450217 4.123955 2.364018 4.155528 4.698410 21 C 6.043810 3.880714 6.165820 4.230475 1.347388 22 C 1.724365 6.036156 10.202299 5.190742 5.932505 23 C 7.535931 3.602001 1.348764 5.014717 5.039214 24 C 3.998642 7.657024 11.188019 5.226916 6.624420 25 C 7.160307 5.445781 6.711472 4.050451 2.100844 26 C 4.724799 8.747180 12.493592 6.596308 7.748712 27 C 4.999352 8.088981 11.135764 4.943795 6.700356 28 C 6.102536 10.023955 13.601479 7.517616 8.760608 29 C 6.319480 9.453186 12.360344 6.112327 7.844923 30 C 6.795676 10.348912 13.548193 7.315946 8.810273 31 C 8.223335 11.741040 14.810923 8.540895 10.043671 32 H 2.778627 2.341795 6.096663 3.316048 4.137061 33 H 3.341916 3.897982 7.469360 2.612435 2.077573 34 H 3.490575 2.316418 6.362787 3.368110 2.063723 35 H 4.398456 4.964131 6.967423 2.554004 5.232807 36 H 4.789700 3.913713 5.479504 3.127874 5.219422 37 H 3.803958 4.607047 7.098173 3.867519 5.975321 38 H 5.274531 4.630904 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507869 2.342911 3.883092 40 H 6.964488 2.577775 2.617161 5.859939 5.262516 41 H 8.406664 5.207530 2.604387 4.775194 5.490168 42 H 5.950939 3.507536 6.178956 4.903519 2.135913 43 H 2.456338 6.849929 11.162564 6.238467 6.766767 44 H 8.093221 6.449544 7.221759 4.647962 3.142443 45 H 4.454132 8.719438 12.727626 7.093179 7.995681 46 H 4.932210 7.475978 10.218706 4.019401 6.054045 47 H 6.799630 10.878276 14.591820 8.554938 9.662127 48 H 7.142310 9.930971 12.481845 6.263161 8.147645 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674196 12.650136 0.000000 10 C 3.247225 3.008716 4.535007 10.416174 0.000000 11 C 2.506285 4.490570 5.986011 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444371 1.555467 13 C 4.697321 3.474569 4.468206 11.870329 1.542534 14 C 3.052488 5.432120 7.084475 10.150870 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759619 12.967192 2.584977 17 C 5.535665 3.760231 4.791147 12.277036 2.560811 18 C 1.384932 6.019299 7.781835 6.883250 4.474004 19 C 6.878146 5.297678 5.323390 14.271499 3.879442 20 C 6.873236 4.794414 5.348049 13.637161 3.858662 21 C 6.064827 2.209483 1.327574 12.258991 3.632192 22 C 2.321093 6.534614 8.004318 7.793688 4.859777 23 C 7.428948 5.449835 5.575278 14.552641 4.346410 24 C 2.463842 6.714885 8.607157 5.409099 5.579326 25 C 6.408355 1.327067 1.358938 11.695074 4.164699 26 C 3.757854 7.888498 9.665909 4.843251 6.870249 27 C 2.842629 6.515032 8.589595 4.844805 5.639244 28 C 4.895243 8.738340 10.580304 3.518583 7.969282 29 C 4.230825 7.516205 9.603024 3.519604 6.931615 30 C 5.091923 8.578060 10.557864 2.596063 8.003273 31 C 6.489617 9.704168 11.686758 1.164350 9.321732 32 H 3.335391 5.007076 6.147706 10.969637 2.149660 33 H 2.957925 2.747693 4.170651 9.466817 2.167435 34 H 4.075265 3.319155 3.931936 11.134898 2.198860 35 H 2.833048 5.338357 7.228896 9.375885 2.851616 36 H 4.089922 5.568706 7.053261 11.119658 2.787020 37 H 3.282592 6.432907 8.040892 10.195367 3.518846 38 H 3.801311 1.947133 4.085215 9.735268 1.947684 39 H 5.317693 3.599025 5.011928 11.585561 2.724556 40 H 7.604725 6.132478 5.880427 15.105301 4.740463 41 H 7.619022 5.367096 5.931107 14.054788 4.728656 42 H 6.418991 3.239036 2.154567 12.872207 4.037363 43 H 3.364248 7.402627 8.756325 7.762799 5.882146 44 H 7.112236 2.106055 2.154156 11.845694 5.001516 45 H 4.120752 8.301610 9.921036 5.643161 7.162995 46 H 2.462680 5.782252 7.942680 5.661711 4.860344 47 H 5.860903 9.682887 11.445867 3.501050 8.947079 48 H 4.858207 7.650088 9.798691 3.502963 7.254999 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837469 4.511115 17 C 3.593322 3.657461 1.400549 3.658440 4.951853 18 C 3.694515 4.480239 5.950371 4.304790 2.232299 19 C 4.456171 4.424595 2.458227 4.859826 5.851424 20 C 4.768889 4.825091 2.447648 4.712973 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472464 22 C 3.934288 4.638766 6.242210 4.770083 2.452465 23 C 5.093241 5.108613 2.803936 5.204377 6.558387 24 C 4.961558 5.591966 7.085295 5.364138 3.597617 25 C 5.687404 3.498113 4.296535 6.631041 6.185483 26 C 6.196919 6.730884 8.383484 6.644457 4.749358 27 C 5.242612 5.839959 7.099687 5.413431 4.136186 28 C 7.390582 7.856059 9.488044 7.724257 5.998894 29 C 6.607684 7.104795 8.370353 6.689997 5.524623 30 C 7.574717 8.026862 9.489833 7.751242 6.330706 31 C 8.951730 9.348245 10.790280 9.061110 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836167 4.261364 3.156438 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722979 38 H 3.238849 2.426519 2.755106 3.806114 3.775409 39 H 3.787131 3.891319 2.134659 3.677835 4.985585 40 H 5.163070 5.107561 3.433475 5.631374 6.486654 41 H 5.653770 5.732040 3.432499 5.421961 7.064750 42 H 5.135834 2.885250 3.971678 6.450515 5.658979 43 H 4.968226 5.524534 7.246712 5.806099 3.512022 44 H 6.536661 4.482065 5.098840 7.350341 7.022419 45 H 6.384852 6.909204 8.651822 6.950455 4.881171 46 H 4.590378 5.244106 6.256765 4.654059 3.728598 47 H 8.329748 8.756571 10.470774 8.698810 6.895258 48 H 7.068125 7.532690 8.616759 7.017772 6.152806 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824676 4.349851 6.855405 4.591492 5.043052 22 C 6.701234 7.351368 1.374866 8.053113 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850346 1.474339 9.307500 9.221416 25 C 4.972004 4.410596 7.279359 5.656807 5.155043 26 C 9.167903 9.211537 2.517488 10.536951 10.579186 27 C 8.153769 7.632895 2.490905 9.461260 9.008449 28 C 10.364851 10.207635 3.789930 11.727271 11.589187 29 C 9.476029 8.802694 3.773090 10.767123 10.168896 30 C 10.511088 10.032131 4.287209 11.839920 11.410728 31 C 11.858170 11.251385 5.718907 13.173076 12.621002 32 H 2.750480 3.871106 4.322418 3.982836 4.839315 33 H 4.150612 4.513114 3.650923 5.485967 5.770792 34 H 2.900063 4.132129 4.823944 4.176736 5.126414 35 H 4.571715 3.870859 4.128503 5.593714 5.021155 36 H 3.373483 3.036137 5.372130 4.159160 3.877708 37 H 4.551152 4.660702 4.313690 5.515864 5.606078 38 H 4.047306 2.925771 4.969521 5.108155 4.250591 39 H 3.356723 1.083086 6.671849 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749002 4.831333 7.131292 4.441388 5.401919 43 H 7.622857 8.392991 2.219315 8.962922 9.643484 44 H 5.862603 4.970530 7.982505 6.447436 5.625541 45 H 9.291775 9.602759 2.749721 10.662296 10.943913 46 H 7.394399 6.676366 2.679861 8.657690 8.040704 47 H 11.294682 11.236340 4.664059 12.665507 12.616461 48 H 9.813405 8.882825 4.639856 11.050937 10.217096 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126496 8.897546 0.000000 24 C 7.829240 2.544864 9.850676 0.000000 25 C 2.098493 7.726483 5.711975 7.948387 0.000000 26 C 8.877257 3.035534 11.155173 1.407115 9.067974 27 C 7.977281 3.786961 9.813477 1.406565 7.738713 28 C 9.904064 4.421827 12.262287 2.431996 9.878308 29 C 9.103153 4.971235 11.050351 2.432367 8.668782 30 C 10.013336 5.234324 12.222428 2.813036 9.702562 31 C 11.233133 6.642326 13.495417 4.244750 10.769626 32 H 4.989170 4.227659 4.857718 5.705385 6.083889 33 H 3.206483 3.878623 6.150668 4.666773 3.883867 34 H 2.655749 4.670660 5.116852 6.078348 4.152483 35 H 6.452473 4.889324 5.753955 4.937971 6.579965 36 H 6.207438 5.794683 4.346019 6.429292 6.650976 37 H 7.053862 4.629767 5.959649 5.384818 7.646226 38 H 3.704292 5.724643 5.156101 5.649562 3.172738 39 H 4.723208 7.343026 3.376873 7.483330 4.339574 40 H 5.104228 8.546833 2.165152 10.016718 6.404865 41 H 5.822756 9.490291 2.146821 9.898791 5.619306 42 H 1.080737 7.009641 5.209700 8.222032 3.157343 43 H 7.687301 1.079842 9.870394 2.952232 8.541923 44 H 3.143247 8.543549 6.314248 8.509135 1.081153 45 H 9.040932 2.737801 11.398063 2.167582 9.459035 46 H 7.373222 4.053385 8.911904 2.150086 7.028930 47 H 10.757213 5.080141 13.251022 3.414197 10.791352 48 H 9.418541 5.912395 11.202676 3.414756 8.755621 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831146 6.159716 8.101348 7.541881 8.419836 33 H 5.751492 4.969788 6.850387 6.206397 7.053703 34 H 7.111188 6.530272 8.327124 7.835481 8.654851 35 H 6.278451 4.732888 7.223804 5.923441 7.078357 36 H 7.726423 6.404395 8.791210 7.649946 8.764961 37 H 6.548024 5.585620 7.652527 6.843531 7.788479 38 H 6.978027 5.294839 7.828820 6.367269 7.569183 39 H 8.874045 7.086639 9.762545 8.163952 9.453049 40 H 11.187067 10.279555 12.426392 11.612936 12.629382 41 H 11.281850 9.556402 12.219911 10.639956 11.934464 42 H 9.202283 8.531700 10.309968 9.714275 10.550339 43 H 2.925392 4.330667 4.264608 5.333166 5.312872 44 H 9.625828 8.149158 10.322776 8.955402 10.020515 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370987 3.258468 0.000000 34 H 10.015310 2.626675 1.778357 0.000000 35 H 8.323596 3.063800 4.285347 4.772424 0.000000 36 H 10.048725 2.501088 4.735473 4.551941 1.775492 37 H 9.102889 2.479090 4.868258 4.902487 1.773788 38 H 8.734722 4.050846 2.617917 3.475169 3.509057 39 H 10.603434 4.332202 4.555524 4.593097 3.573691 40 H 13.989381 4.506360 6.160431 4.656749 6.460747 41 H 13.082461 5.818784 6.625670 6.125803 5.584094 42 H 11.816743 4.953046 3.588875 2.556544 6.884706 43 H 6.650391 5.160838 4.728051 5.461442 5.941631 44 H 10.988748 7.016919 4.780255 5.205038 7.180226 45 H 4.589536 6.864839 5.947587 7.128886 6.743516 46 H 4.604688 5.593557 4.493697 6.030679 3.873571 47 H 2.681454 8.978766 7.732725 9.162584 8.243633 48 H 2.681888 8.068783 6.699062 8.357933 6.136634 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839656 0.000000 39 H 3.195151 4.736504 2.437530 0.000000 40 H 4.958312 6.157149 6.085677 4.956938 0.000000 41 H 4.548888 6.314820 4.798240 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381976 4.737903 43 H 6.825421 5.583463 6.725469 8.406024 9.388548 44 H 7.341776 8.396520 3.699605 4.735685 7.230595 45 H 8.036297 6.761451 7.502207 9.376753 11.223395 46 H 5.574453 4.970770 4.392815 6.073534 9.528876 47 H 9.776783 8.567517 8.855683 10.818041 13.326418 48 H 7.894993 7.254329 6.452329 8.137864 11.955044 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685648 0.000000 44 H 5.905004 4.173174 9.360458 0.000000 45 H 11.717500 9.243682 2.261386 10.099130 0.000000 46 H 8.541869 7.991182 4.803779 7.415789 4.302299 47 H 13.269028 11.115857 4.711873 11.241964 2.453860 48 H 10.584765 10.119005 6.354707 8.923278 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691307 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377004983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2537 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000573 -0.000002782 -0.000001975 2 9 0.000000397 -0.000002350 -0.000000658 3 9 -0.000000123 0.000000560 -0.000000123 4 8 -0.000000225 0.000001242 0.000000524 5 7 -0.000000440 -0.000000978 0.000002771 6 7 0.000000141 -0.000000110 -0.000001168 7 7 -0.000000279 0.000000365 0.000003258 8 7 -0.000000369 -0.000001446 0.000004847 9 7 -0.000000436 0.000002888 -0.000000030 10 6 -0.000000060 -0.000000155 0.000000025 11 6 0.000000221 -0.000000342 -0.000001472 12 6 0.000000061 -0.000001442 0.000001135 13 6 -0.000000055 0.000000104 0.000000054 14 6 0.000000203 0.000000881 -0.000002515 15 6 0.000000339 -0.000000826 -0.000001468 16 6 0.000000254 -0.000001024 -0.000000275 17 6 -0.000000143 0.000001440 0.000000396 18 6 0.000000302 -0.000000833 -0.000001470 19 6 0.000000162 -0.000000930 -0.000000364 20 6 -0.000000265 0.000001621 0.000000228 21 6 -0.000000186 -0.000001807 0.000003515 22 6 0.000000483 -0.000002162 -0.000001689 23 6 -0.000000030 0.000000408 0.000000026 24 6 0.000000181 -0.000000025 -0.000001039 25 6 -0.000000593 -0.000000021 0.000004419 26 6 0.000000176 -0.000000688 -0.000001314 27 6 -0.000000122 0.000001400 -0.000000568 28 6 0.000000054 0.000000066 -0.000000997 29 6 -0.000000232 0.000002161 -0.000000362 30 6 -0.000000143 0.000001508 -0.000000567 31 6 -0.000000171 0.000002311 -0.000000310 32 1 0.000000405 -0.000001318 -0.000001831 33 1 0.000000049 -0.000001303 0.000001252 34 1 0.000000182 -0.000002337 0.000000833 35 1 0.000000021 0.000001796 -0.000002175 36 1 0.000000168 0.000001201 -0.000002569 37 1 0.000000373 0.000000578 -0.000003630 38 1 -0.000000369 0.000001332 0.000001559 39 1 -0.000000386 0.000002345 0.000000556 40 1 0.000000326 -0.000001847 -0.000000623 41 1 -0.000000414 0.000002647 0.000000487 42 1 0.000000059 -0.000002919 0.000003040 43 1 0.000000640 -0.000003032 -0.000001856 44 1 -0.000000776 0.000000860 0.000005383 45 1 0.000000461 -0.000001783 -0.000001632 46 1 -0.000000205 0.000001919 -0.000000481 47 1 0.000000228 -0.000000454 -0.000001148 48 1 -0.000000432 0.000003281 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005383 RMS 0.000001477 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 0.000000040 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 51 DE= 5.73D-11 DEPred=-5.56D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00090 0.00239 0.00338 0.00350 0.00528 Eigenvalues --- 0.00733 0.00967 0.01335 0.01437 0.01484 Eigenvalues --- 0.01743 0.01797 0.01893 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02113 0.02119 0.02130 Eigenvalues --- 0.02136 0.02150 0.02162 0.02175 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02272 0.02393 Eigenvalues --- 0.02447 0.02549 0.02961 0.03776 0.04488 Eigenvalues --- 0.04780 0.04915 0.05376 0.05513 0.05611 Eigenvalues --- 0.05624 0.05839 0.05935 0.06560 0.07245 Eigenvalues --- 0.07959 0.08225 0.08304 0.09423 0.12608 Eigenvalues --- 0.13975 0.15134 0.15534 0.15970 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16008 0.16020 Eigenvalues --- 0.16044 0.16079 0.16135 0.16220 0.17061 Eigenvalues --- 0.18137 0.18884 0.19560 0.20069 0.21970 Eigenvalues --- 0.22383 0.22724 0.23069 0.23859 0.23957 Eigenvalues --- 0.24074 0.24418 0.24865 0.24935 0.24998 Eigenvalues --- 0.25175 0.25459 0.25760 0.25987 0.26363 Eigenvalues --- 0.26809 0.28454 0.28748 0.29398 0.30658 Eigenvalues --- 0.31432 0.31736 0.32830 0.34411 0.34436 Eigenvalues --- 0.34553 0.34649 0.34724 0.34826 0.35040 Eigenvalues --- 0.35190 0.35436 0.35473 0.35488 0.35534 Eigenvalues --- 0.35630 0.35681 0.35699 0.35964 0.36070 Eigenvalues --- 0.36144 0.40830 0.41326 0.41397 0.41699 Eigenvalues --- 0.41939 0.42779 0.44014 0.44470 0.45098 Eigenvalues --- 0.45702 0.46146 0.46444 0.46788 0.47150 Eigenvalues --- 0.47193 0.48180 0.49270 0.49644 0.50839 Eigenvalues --- 0.51295 0.53069 0.53774 0.55059 0.59514 Eigenvalues --- 0.62229 0.64085 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=-2.20959417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.99092044D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 -0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07130 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11305 0.00000 0.00000 0.00001 0.00001 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13550 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71820 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 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0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.660840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785100 2.573005 2 9 0 -3.575937 -1.125959 1.748580 3 9 0 -7.051389 -1.125025 -1.411077 4 8 0 -0.882154 0.266448 -1.285305 5 7 0 -2.115591 2.064143 0.705505 6 7 0 1.549898 -1.023393 0.242601 7 7 0 -1.794350 2.768373 -0.415989 8 7 0 -3.442162 3.817341 0.726072 9 7 0 8.661467 1.011289 -1.651979 10 6 0 -1.571930 -0.220244 -0.149373 11 6 0 -0.893976 -1.578995 0.258519 12 6 0 -1.436423 0.809746 1.008313 13 6 0 -3.058004 -0.467615 -0.480734 14 6 0 -0.817062 -2.549927 -0.934201 15 6 0 0.478253 -1.405636 0.870535 16 6 0 -3.986878 -0.904013 0.469163 17 6 0 -3.548271 -0.266477 -1.777159 18 6 0 2.663828 -0.995031 1.065031 19 6 0 -5.327196 -1.132324 0.191436 20 6 0 -4.886042 -0.481834 -2.108327 21 6 0 -3.098641 2.706274 1.366365 22 6 0 2.423526 -1.376947 2.363743 23 6 0 -5.753538 -0.911335 -1.112609 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620993 3.804830 -0.356627 26 6 0 5.141457 -0.594404 1.261500 27 6 0 4.024936 -0.131278 -0.833894 28 6 0 6.350345 -0.188730 0.714263 29 6 0 5.229265 0.276334 -1.392278 30 6 0 6.403540 0.251193 -0.620686 31 6 0 7.648671 0.670263 -1.189750 32 1 0 -1.535272 -2.019419 1.026494 33 1 0 -0.376970 1.023143 1.163575 34 1 0 -1.864319 0.423980 1.932567 35 1 0 -0.165976 -2.147793 -1.711282 36 1 0 -1.809383 -2.719925 -1.358793 37 1 0 -0.415355 -3.512135 -0.605522 38 1 0 -1.066916 1.224733 -1.353730 39 1 0 -2.850969 0.060762 -2.538579 40 1 0 -6.007413 -1.468690 0.964116 41 1 0 -5.253130 -0.322696 -3.115591 42 1 0 -3.519732 2.338859 2.291394 43 1 0 3.112707 -1.438320 3.192792 44 1 0 -2.623636 4.572577 -1.117842 45 1 0 5.124501 -0.935406 2.290799 46 1 0 3.117022 -0.112221 -1.424328 47 1 0 7.255018 -0.211726 1.311716 48 1 0 5.267202 0.615045 -2.421853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463811 0.000000 3 F 8.794683 4.697042 0.000000 4 O 4.668649 4.289489 6.325463 0.000000 5 N 5.155640 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343470 8.759402 3.148501 4.814870 7 N 6.016598 4.798461 6.617039 2.801328 1.362676 8 N 7.243442 5.049716 6.482354 4.817481 2.198617 9 N 9.385265 12.879661 15.859247 9.579663 11.082022 10 C 3.912032 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743180 2.978669 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950442 14 C 3.921304 4.103217 6.412846 2.838923 5.066010 15 C 1.767061 4.157600 7.872739 3.048642 4.335277 16 C 5.267589 1.361999 3.602135 3.753325 3.516748 17 C 6.308914 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278458 10.026637 4.437273 5.686004 19 C 6.570202 2.343426 2.353921 4.888325 4.560271 20 C 7.450210 4.123955 2.364019 4.155527 4.698408 21 C 6.043792 3.880710 6.165813 4.230475 1.347388 22 C 1.724365 6.036139 10.202292 5.190744 5.932491 23 C 7.535920 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657017 11.188023 5.226927 6.624422 25 C 7.160296 5.445777 6.711464 4.050451 2.100844 26 C 4.724799 8.747156 12.493587 6.596300 7.748661 27 C 4.999353 8.088994 11.135783 4.943834 6.700426 28 C 6.102536 10.023936 13.601478 7.517613 8.760571 29 C 6.319482 9.453200 12.360365 6.112363 7.844990 30 C 6.795677 10.348909 13.548204 7.315961 8.810288 31 C 8.223336 11.741040 14.810936 8.540912 10.043691 32 H 2.778626 2.341792 6.096658 3.316047 4.137062 33 H 3.341907 3.897981 7.469359 2.612434 2.077573 34 H 3.490555 2.316419 6.362788 3.368110 2.063723 35 H 4.398462 4.964133 6.967431 2.554003 5.232807 36 H 4.789702 3.913719 5.479513 3.127871 5.219425 37 H 3.803966 4.607049 7.098180 3.867518 5.975321 38 H 5.274529 4.630903 6.429508 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964473 2.577776 2.617161 5.859939 5.262515 41 H 8.406658 5.207530 2.604388 4.775194 5.490166 42 H 5.950918 3.507531 6.178947 4.903518 2.135913 43 H 2.456337 6.849910 11.162554 6.238469 6.766753 44 H 8.093212 6.449540 7.221749 4.647962 3.142443 45 H 4.454133 8.719399 12.727614 7.093157 7.995586 46 H 4.932211 7.476009 10.218735 4.019469 6.054172 47 H 6.799630 10.878247 14.591813 8.554925 9.662060 48 H 7.142311 9.930997 12.481875 6.263213 8.147754 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674227 12.650174 0.000000 10 C 3.247230 3.008718 4.535004 10.416185 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586757 2.448054 3.626056 10.444384 1.555467 13 C 4.697325 3.474570 4.468200 11.870341 1.542534 14 C 3.052485 5.432122 7.084473 10.150861 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542695 4.367733 4.759611 12.967199 2.584976 17 C 5.535673 3.760231 4.791138 12.277054 2.560810 18 C 1.384932 6.019300 7.781833 6.883251 4.474004 19 C 6.878146 5.297679 5.323380 14.271508 3.879441 20 C 6.873243 4.794414 5.348038 13.637179 3.858661 21 C 6.064831 2.209483 1.327574 12.259018 3.632191 22 C 2.321093 6.534606 8.004305 7.793690 4.859772 23 C 7.428952 5.449835 5.575266 14.552655 4.346410 24 C 2.463842 6.714893 8.607164 5.409099 5.579329 25 C 6.408365 1.327067 1.358938 11.695115 4.164698 26 C 3.757856 7.888451 9.665852 4.843252 6.870234 27 C 2.842627 6.515114 8.589682 4.844805 5.639273 28 C 4.895245 8.738306 10.580262 3.518584 7.969273 29 C 4.230823 7.516286 9.603113 3.519605 6.931641 30 C 5.091923 8.578082 10.557889 2.596063 8.003281 31 C 6.489618 9.704196 11.686790 1.164350 9.321742 32 H 3.335391 5.007078 6.147703 10.969636 2.149660 33 H 2.957926 2.747692 4.170653 9.466828 2.167434 34 H 4.075261 3.319155 3.931936 11.134904 2.198861 35 H 2.833047 5.338359 7.228895 9.375877 2.851616 36 H 4.089920 5.568709 7.053260 11.119650 2.787021 37 H 3.282585 6.432909 8.040890 10.195349 3.518847 38 H 3.801323 1.947137 4.085216 9.735294 1.947685 39 H 5.317704 3.599026 5.011920 11.585583 2.724557 40 H 7.604724 6.132478 5.880417 15.105307 4.740463 41 H 7.619030 5.367096 5.931095 14.054811 4.728656 42 H 6.418991 3.239035 2.154567 12.872228 4.037361 43 H 3.364248 7.402619 8.756311 7.762804 5.882142 44 H 7.112248 2.106055 2.154156 11.845743 5.001515 45 H 4.120758 8.301517 9.920922 5.643160 7.162966 46 H 2.462674 5.782400 7.942832 5.661711 4.860397 47 H 5.860905 9.682821 11.445786 3.501050 8.947059 48 H 4.858203 7.650217 9.798834 3.502963 7.255039 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837473 4.511111 17 C 3.593323 3.657460 1.400549 3.658445 4.951854 18 C 3.694516 4.480233 5.950371 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859832 5.851420 20 C 4.768889 4.825090 2.447648 4.712980 6.205053 21 C 4.944836 2.547153 3.672464 6.174613 5.472460 22 C 3.934287 4.638753 6.242204 4.770087 2.452464 23 C 5.093241 5.108612 2.803936 5.204384 6.558385 24 C 4.961558 5.591964 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296530 6.631040 6.185484 26 C 6.196922 6.730843 8.383473 6.644481 4.749360 27 C 5.242609 5.840008 7.099711 5.413398 4.136185 28 C 7.390584 7.856028 9.488037 7.724274 5.998895 29 C 6.607682 7.104841 8.370377 6.689967 5.524623 30 C 7.574717 8.026870 9.489842 7.751236 6.330707 31 C 8.951730 9.348255 10.790291 9.061102 7.743967 32 H 1.093170 2.830950 2.645476 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836168 4.261365 3.156430 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720835 1.092648 3.454061 37 H 2.170869 4.725007 4.033394 1.093271 2.722979 38 H 3.238850 2.426520 2.755104 3.806113 3.775413 39 H 3.787133 3.891319 2.134660 3.677840 4.985589 40 H 5.163068 5.107561 3.433475 5.631379 6.486648 41 H 5.653771 5.732038 3.432499 5.421967 7.064752 42 H 5.135831 2.885249 3.971673 6.450513 5.658973 43 H 4.968225 5.524520 7.246705 5.806102 3.512021 44 H 6.536661 4.482065 5.098836 7.350340 7.022421 45 H 6.384860 6.909128 8.651799 6.950502 4.881176 46 H 4.590371 5.244200 6.256807 4.653994 3.728595 47 H 8.329752 8.756518 10.470759 8.698840 6.895260 48 H 7.068120 7.532764 8.616795 7.017722 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824670 4.349846 6.855399 4.591486 5.043045 22 C 6.701223 7.351366 1.374866 8.053102 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850355 1.474339 9.307500 9.221425 25 C 4.971999 4.410589 7.279361 5.656800 5.155034 26 C 9.167887 9.211534 2.517488 10.536939 10.579184 27 C 8.153787 7.632922 2.490904 9.461277 9.008474 28 C 10.364839 10.207636 3.789931 11.727262 11.589190 29 C 9.476047 8.802722 3.773090 10.767141 10.168922 30 C 10.511092 10.032146 4.287210 11.839925 11.410743 31 C 11.858176 11.251402 5.718908 13.173083 12.621020 32 H 2.750476 3.871103 4.322418 3.982831 4.839311 33 H 4.150611 4.513112 3.650916 5.485966 5.770790 34 H 2.900064 4.132130 4.823932 4.176737 5.126415 35 H 4.571720 3.870867 4.128506 5.593720 5.021164 36 H 3.373491 3.036143 5.372132 4.159169 3.877716 37 H 4.551156 4.660707 4.313691 5.515870 5.606085 38 H 4.047305 2.925769 4.969528 5.108154 4.250589 39 H 3.356723 1.083086 6.671858 3.874033 2.149662 40 H 2.155551 3.873924 8.684754 1.082992 3.416323 41 H 3.846009 2.168203 8.978188 3.405497 1.083817 42 H 3.748996 4.831327 7.131283 4.441380 5.401912 43 H 7.622843 8.392988 2.219316 8.962908 9.643480 44 H 5.862598 4.970523 7.982510 6.447429 5.625532 45 H 9.291748 9.602746 2.749723 10.662273 10.943902 46 H 7.394433 6.676408 2.679860 8.657720 8.040740 47 H 11.294662 11.236334 4.664060 12.665490 12.616457 48 H 9.813435 8.882864 4.639856 11.050965 10.217132 21 22 23 24 25 21 C 0.000000 22 C 6.939870 0.000000 23 C 5.126488 8.897539 0.000000 24 C 7.829241 2.544865 9.850680 0.000000 25 C 2.098493 7.726474 5.711966 7.948397 0.000000 26 C 8.877200 3.035533 11.155167 1.407115 9.067923 27 C 7.977355 3.786964 9.813498 1.406565 7.738805 28 C 9.904021 4.421827 12.262284 2.431996 9.878271 29 C 9.103227 4.971238 11.050372 2.432367 8.668876 30 C 10.013353 5.234326 12.222439 2.813037 9.702591 31 C 11.233156 6.642328 13.495430 4.244750 10.769662 32 H 4.989169 4.227658 4.857713 5.705385 6.083888 33 H 3.206485 3.878611 6.150667 4.666770 3.883868 34 H 2.655749 4.670639 5.116853 6.078340 4.152483 35 H 6.452472 4.889330 5.753963 4.937973 6.579964 36 H 6.207439 5.794686 4.346028 6.429292 6.650975 37 H 7.053861 4.629774 5.959655 5.384814 7.646225 38 H 3.704293 5.724643 5.156099 5.649575 3.172738 39 H 4.723204 7.343029 3.376873 7.483344 4.339568 40 H 5.104222 8.546819 2.165152 10.016715 6.404858 41 H 5.822749 9.490290 2.146821 9.898802 5.619297 42 H 1.080736 7.009620 5.209692 8.222029 3.157344 43 H 7.687284 1.079842 9.870384 2.952234 8.541915 44 H 3.143247 8.543543 6.314239 8.509150 1.081153 45 H 9.040823 2.737799 11.398048 2.167582 9.458931 46 H 7.373354 4.053388 8.911936 2.150086 7.029089 47 H 10.757136 5.080140 13.251013 3.414197 10.791278 48 H 9.418660 5.912398 11.202708 3.414756 8.755770 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541877 8.419835 33 H 5.751442 4.969844 6.850350 6.206447 7.053709 34 H 7.111142 6.530310 8.327088 7.835518 8.654852 35 H 6.278478 4.732852 7.223824 5.923409 7.078352 36 H 7.726445 6.404365 8.791227 7.649919 8.764956 37 H 6.548059 5.585565 7.652552 6.843480 7.788466 38 H 6.978008 5.294899 7.828809 6.367326 7.569204 39 H 8.874047 7.086671 9.762551 8.163985 9.453069 40 H 11.187051 10.279570 12.426380 11.612951 12.629385 41 H 11.281853 9.556427 12.219917 10.639984 11.934482 42 H 9.202223 8.531766 10.309921 9.714340 10.550351 43 H 2.925390 4.330672 4.264608 5.333172 5.312876 44 H 9.625780 8.149257 10.322741 8.955505 10.020550 45 H 1.084447 3.408720 2.132062 3.878705 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258472 0.000000 34 H 10.015314 2.626678 1.778357 0.000000 35 H 8.323590 3.063800 4.285342 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551945 1.775492 37 H 9.102873 2.479091 4.868257 4.902488 1.773788 38 H 8.734746 4.050846 2.617917 3.475171 3.509056 39 H 10.603456 4.332200 4.555523 4.593098 3.573699 40 H 13.989385 4.506355 6.160431 4.656750 6.460753 41 H 13.082482 5.818781 6.625668 6.125803 5.584103 42 H 11.816760 4.953044 3.588877 2.556543 6.884704 43 H 6.650396 5.160836 4.728041 5.461421 5.941637 44 H 10.988791 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864848 5.947499 7.128806 6.743566 46 H 4.604688 5.593548 4.493804 6.030757 3.873496 47 H 2.681454 8.978771 7.732664 9.162527 8.243666 48 H 2.681888 8.068777 6.699143 8.357995 6.136579 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195155 4.736509 2.437527 0.000000 40 H 4.958321 6.157154 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798237 2.500073 4.304213 42 H 6.468420 7.229343 4.532606 5.381971 4.737896 43 H 6.825423 5.583468 6.725471 8.406027 9.388531 44 H 7.341775 8.396520 3.699605 4.735679 7.230588 45 H 8.036341 6.761524 7.502163 9.376746 11.223368 46 H 5.574396 4.970669 4.392923 6.073582 9.528903 47 H 9.776812 8.567563 8.855654 10.818041 13.326398 48 H 7.894946 7.254249 6.452415 8.137908 11.955069 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536961 7.685626 0.000000 44 H 5.904993 4.173174 9.360453 0.000000 45 H 11.717495 9.243570 2.261378 10.099027 0.000000 46 H 8.541904 7.991301 4.803785 7.415957 4.302299 47 H 13.269030 11.115777 4.711871 11.241891 2.453859 48 H 10.584802 10.119113 6.354714 8.923442 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376455708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2593 160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3294 2899. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 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 0.000000493 -0.000002440 -0.000001877 2 9 0.000000336 -0.000002384 -0.000000566 3 9 -0.000000110 0.000000567 -0.000000109 4 8 -0.000000122 0.000001245 0.000000444 5 7 0.000000053 -0.000001067 0.000002748 6 7 0.000000036 0.000000158 -0.000001062 7 7 -0.000000694 -0.000000060 0.000002995 8 7 -0.000000299 -0.000001143 0.000004457 9 7 -0.000000432 0.000002904 -0.000000003 10 6 0.000000029 -0.000000052 0.000000302 11 6 0.000000190 -0.000000314 -0.000001419 12 6 0.000000161 -0.000001152 0.000001185 13 6 -0.000000066 0.000000112 -0.000000205 14 6 0.000000198 0.000000819 -0.000002613 15 6 0.000000511 -0.000001172 -0.000001659 16 6 0.000000117 -0.000001102 -0.000000195 17 6 -0.000000325 0.000001421 0.000000259 18 6 0.000000247 -0.000000824 -0.000001289 19 6 0.000000096 -0.000000917 -0.000000377 20 6 -0.000000300 0.000001571 0.000000353 21 6 -0.000000229 -0.000002058 0.000003283 22 6 0.000000554 -0.000002415 -0.000001730 23 6 0.000000130 0.000000472 -0.000000132 24 6 0.000000120 -0.000000025 -0.000001151 25 6 -0.000000546 0.000000225 0.000004982 26 6 0.000000394 -0.000000660 -0.000001280 27 6 -0.000000137 0.000001467 -0.000000735 28 6 0.000000043 -0.000000001 -0.000000962 29 6 -0.000000279 0.000002164 -0.000000244 30 6 -0.000000126 0.000001497 -0.000000529 31 6 -0.000000212 0.000002301 -0.000000359 32 1 0.000000453 -0.000001312 -0.000001854 33 1 -0.000000016 -0.000001295 0.000001281 34 1 0.000000189 -0.000002380 0.000000787 35 1 0.000000026 0.000001837 -0.000002166 36 1 0.000000122 0.000001225 -0.000002573 37 1 0.000000338 0.000000590 -0.000003598 38 1 -0.000000332 0.000001324 0.000001634 39 1 -0.000000353 0.000002311 0.000000632 40 1 0.000000335 -0.000001853 -0.000000599 41 1 -0.000000433 0.000002635 0.000000524 42 1 -0.000000087 -0.000002960 0.000003217 43 1 0.000000687 -0.000003017 -0.000001950 44 1 -0.000000768 0.000000804 0.000005401 45 1 0.000000415 -0.000001834 -0.000001615 46 1 -0.000000174 0.000001948 -0.000000443 47 1 0.000000215 -0.000000470 -0.000001169 48 1 -0.000000449 0.000003312 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005401 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000065 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 DE= -3.55D-11 DEPred=-1.66D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00083 0.00240 0.00334 0.00392 0.00528 Eigenvalues --- 0.00732 0.00966 0.01332 0.01425 0.01482 Eigenvalues --- 0.01746 0.01783 0.01886 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02112 0.02120 0.02130 Eigenvalues --- 0.02135 0.02149 0.02162 0.02174 0.02191 Eigenvalues --- 0.02201 0.02227 0.02235 0.02272 0.02393 Eigenvalues --- 0.02447 0.02556 0.02958 0.03775 0.04647 Eigenvalues --- 0.04760 0.04899 0.05409 0.05513 0.05620 Eigenvalues --- 0.05733 0.05834 0.05918 0.06558 0.07265 Eigenvalues --- 0.07966 0.08180 0.08304 0.09421 0.12580 Eigenvalues --- 0.13978 0.15150 0.15457 0.15971 0.15997 Eigenvalues --- 0.16002 0.16002 0.16006 0.16008 0.16018 Eigenvalues --- 0.16041 0.16080 0.16133 0.16222 0.17071 Eigenvalues --- 0.18136 0.18839 0.19592 0.20202 0.21976 Eigenvalues --- 0.22386 0.22732 0.22954 0.23851 0.23950 Eigenvalues --- 0.24019 0.24413 0.24891 0.24929 0.25000 Eigenvalues --- 0.25158 0.25469 0.25757 0.25981 0.26365 Eigenvalues --- 0.26746 0.28442 0.28767 0.29367 0.30610 Eigenvalues --- 0.31414 0.31763 0.33063 0.34420 0.34434 Eigenvalues --- 0.34553 0.34662 0.34716 0.34831 0.35043 Eigenvalues --- 0.35200 0.35435 0.35462 0.35489 0.35535 Eigenvalues --- 0.35631 0.35686 0.35696 0.35981 0.36069 Eigenvalues --- 0.36194 0.40815 0.41281 0.41382 0.41730 Eigenvalues --- 0.41932 0.42791 0.44070 0.44510 0.45152 Eigenvalues --- 0.45689 0.46141 0.46427 0.46783 0.47145 Eigenvalues --- 0.47180 0.48194 0.49238 0.49599 0.50533 Eigenvalues --- 0.51289 0.53006 0.53767 0.55046 0.59434 Eigenvalues --- 0.62304 0.64141 1.25403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.92909796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42610 0.57390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 -0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 0.00000 -0.00000 2.59812 R33 2.78610 0.00000 -0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.404260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785102 2.573014 2 9 0 -3.575942 -1.125948 1.748584 3 9 0 -7.051388 -1.125028 -1.411080 4 8 0 -0.882150 0.266435 -1.285304 5 7 0 -2.115588 2.064145 0.705492 6 7 0 1.549895 -1.023392 0.242608 7 7 0 -1.794343 2.768365 -0.416008 8 7 0 -3.442149 3.817350 0.726048 9 7 0 8.661455 1.011316 -1.651979 10 6 0 -1.571929 -0.220248 -0.149370 11 6 0 -0.893978 -1.578998 0.258531 12 6 0 -1.436423 0.809748 1.008309 13 6 0 -3.058004 -0.467620 -0.480733 14 6 0 -0.817067 -2.549939 -0.934182 15 6 0 0.478253 -1.405637 0.870544 16 6 0 -3.986880 -0.904009 0.469165 17 6 0 -3.548267 -0.266490 -1.777161 18 6 0 2.663827 -0.995033 1.065036 19 6 0 -5.327198 -1.132319 0.191437 20 6 0 -4.886037 -0.481846 -2.108330 21 6 0 -3.098635 2.706285 1.366346 22 6 0 2.423530 -1.376952 2.363747 23 6 0 -5.753537 -0.911339 -1.112611 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620980 3.804828 -0.356651 26 6 0 5.141467 -0.594461 1.261481 27 6 0 4.024919 -0.131217 -0.833873 28 6 0 6.350353 -0.188780 0.714244 29 6 0 5.229245 0.276402 -1.392258 30 6 0 6.403533 0.251206 -0.620686 31 6 0 7.648661 0.670283 -1.189750 32 1 0 -1.535274 -2.019415 1.026511 33 1 0 -0.376970 1.023145 1.163574 34 1 0 -1.864324 0.423988 1.932564 35 1 0 -0.165979 -2.147812 -1.711265 36 1 0 -1.809389 -2.719936 -1.358772 37 1 0 -0.415364 -3.512145 -0.605495 38 1 0 -1.066909 1.224721 -1.353734 39 1 0 -2.850962 0.060743 -2.538580 40 1 0 -6.007417 -1.468679 0.964117 41 1 0 -5.253124 -0.322714 -3.115595 42 1 0 -3.519728 2.338878 2.291378 43 1 0 3.112713 -1.438322 3.192794 44 1 0 -2.623618 4.572571 -1.117871 45 1 0 5.124522 -0.935516 2.290763 46 1 0 3.116996 -0.112118 -1.424292 47 1 0 7.255036 -0.211820 1.311680 48 1 0 5.267171 0.615161 -2.421817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668651 4.289490 6.325463 0.000000 5 N 5.155651 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814864 7 N 6.016607 4.798461 6.617038 2.801326 1.362676 8 N 7.243453 5.049721 6.482363 4.817482 2.198617 9 N 9.385264 12.879659 15.859238 9.579650 11.082002 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743190 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335278 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437269 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043805 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190744 5.932500 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657020 11.188021 5.226919 6.624417 25 C 7.160306 5.445781 6.711469 4.050451 2.100844 26 C 4.724799 8.747169 12.493590 6.596303 7.748687 27 C 4.999352 8.088985 11.135772 4.943809 6.700380 28 C 6.102536 10.023945 13.601478 7.517613 8.760588 29 C 6.319481 9.453190 12.360352 6.112339 7.844944 30 C 6.795676 10.348909 13.548197 7.315950 8.810273 31 C 8.223336 11.741038 14.810927 8.540899 10.043672 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341915 3.897981 7.469360 2.612435 2.077573 34 H 3.490570 2.316417 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967428 2.554004 5.232807 36 H 4.789700 3.913716 5.479509 3.127872 5.219422 37 H 3.803959 4.607047 7.098176 3.867519 5.975321 38 H 5.274531 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950934 3.507536 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162560 6.238468 6.766763 44 H 8.093220 6.449543 7.221756 4.647962 3.142443 45 H 4.454132 8.719421 12.727621 7.093169 7.995639 46 H 4.932210 7.475989 10.218718 4.019426 6.054092 47 H 6.799630 10.878263 14.591817 8.554931 9.662094 48 H 7.142310 9.930980 12.481857 6.263180 8.147683 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674201 12.650141 0.000000 10 C 3.247225 3.008717 4.535006 10.416176 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586753 2.448054 3.626056 10.444372 1.555467 13 C 4.697322 3.474569 4.468205 11.870332 1.542534 14 C 3.052489 5.432120 7.084475 10.150869 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759618 12.967193 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781831 6.883251 4.474003 19 C 6.878146 5.297678 5.323387 14.271501 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064825 2.209483 1.327574 12.258993 3.632192 22 C 2.321093 6.534612 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714885 8.607155 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695081 4.164699 26 C 3.757855 7.888475 9.665879 4.843251 6.870242 27 C 2.842628 6.515060 8.589624 4.844805 5.639254 28 C 4.895244 8.738321 10.580279 3.518583 7.969277 29 C 4.230824 7.516232 9.603052 3.519605 6.931624 30 C 5.091923 8.578063 10.557865 2.596063 8.003274 31 C 6.489618 9.704173 11.686761 1.164350 9.321734 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957922 2.747693 4.170651 9.466816 2.167435 34 H 4.075261 3.319155 3.931936 11.134897 2.198860 35 H 2.833049 5.338358 7.228897 9.375884 2.851616 36 H 4.089923 5.568706 7.053261 11.119657 2.787020 37 H 3.282592 6.432908 8.040892 10.195365 3.518846 38 H 3.801313 1.947134 4.085216 9.735273 1.947685 39 H 5.317697 3.599024 5.011926 11.585568 2.724557 40 H 7.604724 6.132478 5.880424 15.105302 4.740463 41 H 7.619025 5.367095 5.931104 14.054797 4.728656 42 H 6.418988 3.239036 2.154567 12.872207 4.037363 43 H 3.364248 7.402626 8.756320 7.762801 5.882145 44 H 7.112238 2.106055 2.154156 11.845703 5.001516 45 H 4.120755 8.301569 9.920984 5.643160 7.162982 46 H 2.462678 5.782307 7.942736 5.661711 4.860364 47 H 5.860904 9.682854 11.445826 3.501050 8.947069 48 H 4.858205 7.650134 9.798741 3.502963 7.255013 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638762 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803935 5.204381 6.558386 24 C 4.961558 5.591962 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730864 8.383479 6.644468 4.749358 27 C 5.242611 5.839975 7.099695 5.413420 4.136186 28 C 7.390583 7.856043 9.488040 7.724266 5.998894 29 C 6.607683 7.104809 8.370361 6.689987 5.524623 30 C 7.574717 8.026861 9.489835 7.751242 6.330706 31 C 8.951730 9.348244 10.790283 9.061109 7.743966 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806113 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384856 6.909170 8.651812 6.950476 4.881173 46 H 4.590375 5.244140 6.256781 4.654034 3.728597 47 H 8.329750 8.756545 10.470767 8.698824 6.895258 48 H 7.068123 7.532716 8.616772 7.017754 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349850 6.855400 4.591491 5.043050 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972003 4.410594 7.279358 5.656805 5.155040 26 C 9.167895 9.211535 2.517488 10.536946 10.579185 27 C 8.153775 7.632905 2.490905 9.461266 9.008459 28 C 10.364845 10.207635 3.789930 11.727267 11.589188 29 C 9.476035 8.802704 3.773090 10.767129 10.168906 30 C 10.511088 10.032136 4.287209 11.839921 11.410734 31 C 11.858171 11.251391 5.718908 13.173077 12.621009 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823938 4.176735 5.126413 35 H 4.571718 3.870864 4.128505 5.593717 5.021160 36 H 3.373487 3.036140 5.372132 4.159165 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131286 4.441386 5.401917 43 H 7.622852 8.392991 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982504 6.447434 5.625538 45 H 9.291763 9.602753 2.749721 10.662286 10.943908 46 H 7.394412 6.676382 2.679860 8.657702 8.040718 47 H 11.294673 11.236337 4.664060 12.665499 12.616459 48 H 9.813415 8.882839 4.639856 11.050947 10.217110 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829236 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711972 7.948386 0.000000 26 C 8.877229 3.035534 11.155170 1.407115 9.067948 27 C 7.977305 3.786962 9.813485 1.406565 7.738745 28 C 9.904040 4.421827 12.262285 2.431996 9.878286 29 C 9.103176 4.971236 11.050359 2.432367 8.668812 30 C 10.013336 5.234325 12.222432 2.813037 9.702565 31 C 11.233134 6.642327 13.495421 4.244750 10.769631 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666768 3.883867 34 H 2.655749 4.670653 5.116851 6.078343 4.152483 35 H 6.452473 4.889326 5.753959 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959652 5.384820 7.646226 38 H 3.704292 5.724643 5.156101 5.649564 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339572 40 H 5.104226 8.546827 2.165152 10.016716 6.404863 41 H 5.822754 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209698 8.222027 3.157343 43 H 7.687295 1.079842 9.870390 2.952233 8.541921 44 H 3.143247 8.543547 6.314245 8.509136 1.081153 45 H 9.040883 2.737800 11.398057 2.167582 9.458988 46 H 7.373270 4.053386 8.911916 2.150086 7.028989 47 H 10.757175 5.080140 13.251018 3.414197 10.791315 48 H 9.418582 5.912397 11.202688 3.414756 8.755673 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751468 4.969807 6.850368 6.206412 7.053701 34 H 7.111167 6.530285 8.327107 7.835493 8.654848 35 H 6.278464 4.732875 7.223814 5.923430 7.078357 36 H 7.726433 6.404384 8.791219 7.649937 8.764961 37 H 6.548042 5.585602 7.652542 6.843515 7.788478 38 H 6.978015 5.294859 7.828811 6.367287 7.569187 39 H 8.874045 7.086651 9.762547 8.163964 9.453056 40 H 11.187060 10.279560 12.426386 11.612941 12.629382 41 H 11.281851 9.556412 12.219913 10.639967 11.934471 42 H 9.202253 8.531722 10.309942 9.714295 10.550337 43 H 2.925391 4.330669 4.264608 5.333168 5.312874 44 H 9.625803 8.149192 10.322754 8.955435 10.020521 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370986 3.258469 0.000000 34 H 10.015308 2.626676 1.778357 0.000000 35 H 8.323596 3.063800 4.285345 4.772423 0.000000 36 H 10.048725 2.501089 4.735473 4.551942 1.775492 37 H 9.102888 2.479090 4.868258 4.902487 1.773788 38 H 8.734727 4.050846 2.617917 3.475169 3.509057 39 H 10.603442 4.332201 4.555524 4.593097 3.573696 40 H 13.989381 4.506359 6.160430 4.656748 6.460750 41 H 13.082469 5.818784 6.625670 6.125802 5.584099 42 H 11.816742 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728049 5.461435 5.941632 44 H 10.988755 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864842 5.947548 7.128852 6.743537 46 H 4.604688 5.593553 4.493737 6.030708 3.873543 47 H 2.681454 8.978768 7.732696 9.162558 8.243648 48 H 2.681888 8.068781 6.699090 8.357954 6.136614 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736506 2.437530 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500074 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583464 6.725470 8.406026 9.388541 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036317 6.761484 7.502186 9.376750 11.223383 46 H 5.574431 4.970733 4.392855 6.073553 9.528887 47 H 9.776797 8.567540 8.855667 10.818040 13.326408 48 H 7.894976 7.254301 6.452358 8.137881 11.955053 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.905000 4.173174 9.360457 0.000000 45 H 11.717498 9.243632 2.261382 10.099083 0.000000 46 H 8.541883 7.991226 4.803781 7.415851 4.302299 47 H 13.269029 11.115818 4.711872 11.241926 2.453860 48 H 10.584779 10.119042 6.354710 8.923336 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377432482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3060. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 3310 2927. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2365 2258. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000577 -0.000002684 -0.000001933 2 9 0.000000379 -0.000002361 -0.000000641 3 9 -0.000000070 0.000000570 -0.000000106 4 8 -0.000000218 0.000001252 0.000000525 5 7 -0.000000320 -0.000000982 0.000002730 6 7 0.000000153 -0.000000082 -0.000001217 7 7 -0.000000364 0.000000240 0.000003220 8 7 -0.000000435 -0.000001387 0.000004855 9 7 -0.000000375 0.000002908 -0.000000055 10 6 -0.000000027 -0.000000066 0.000000030 11 6 0.000000247 -0.000000440 -0.000001480 12 6 0.000000059 -0.000001346 0.000001193 13 6 -0.000000041 0.000000091 0.000000068 14 6 0.000000193 0.000000889 -0.000002525 15 6 0.000000310 -0.000000870 -0.000001472 16 6 0.000000206 -0.000001046 -0.000000281 17 6 -0.000000191 0.000001432 0.000000347 18 6 0.000000280 -0.000000783 -0.000001404 19 6 0.000000193 -0.000000925 -0.000000341 20 6 -0.000000247 0.000001614 0.000000248 21 6 -0.000000217 -0.000001834 0.000003461 22 6 0.000000515 -0.000002239 -0.000001710 23 6 -0.000000082 0.000000407 -0.000000037 24 6 0.000000174 -0.000000032 -0.000001045 25 6 -0.000000506 0.000000007 0.000004497 26 6 0.000000196 -0.000000689 -0.000001277 27 6 -0.000000113 0.000001401 -0.000000599 28 6 0.000000107 0.000000063 -0.000001004 29 6 -0.000000225 0.000002177 -0.000000364 30 6 -0.000000129 0.000001511 -0.000000574 31 6 -0.000000285 0.000002277 -0.000000259 32 1 0.000000398 -0.000001317 -0.000001850 33 1 0.000000033 -0.000001310 0.000001251 34 1 0.000000208 -0.000002334 0.000000824 35 1 0.000000023 0.000001801 -0.000002180 36 1 0.000000162 0.000001209 -0.000002565 37 1 0.000000367 0.000000588 -0.000003620 38 1 -0.000000374 0.000001299 0.000001572 39 1 -0.000000384 0.000002343 0.000000564 40 1 0.000000318 -0.000001847 -0.000000626 41 1 -0.000000417 0.000002644 0.000000497 42 1 0.000000041 -0.000002927 0.000003057 43 1 0.000000640 -0.000003040 -0.000001884 44 1 -0.000000778 0.000000856 0.000005381 45 1 0.000000444 -0.000001784 -0.000001647 46 1 -0.000000206 0.000001923 -0.000000475 47 1 0.000000214 -0.000000453 -0.000001159 48 1 -0.000000437 0.000003277 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005381 RMS 0.000001477 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 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 DE= -1.14D-11 DEPred=-2.40D-11 R= 4.73D-01 Trust test= 4.73D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00080 0.00239 0.00333 0.00353 0.00531 Eigenvalues --- 0.00734 0.00966 0.01334 0.01440 0.01485 Eigenvalues --- 0.01744 0.01802 0.01892 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02113 0.02120 0.02130 Eigenvalues --- 0.02137 0.02150 0.02162 0.02177 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02271 0.02394 Eigenvalues --- 0.02447 0.02556 0.02961 0.03778 0.04528 Eigenvalues --- 0.04782 0.04918 0.05389 0.05514 0.05619 Eigenvalues --- 0.05655 0.05836 0.05974 0.06563 0.07256 Eigenvalues --- 0.07964 0.08232 0.08305 0.09422 0.12617 Eigenvalues --- 0.13976 0.15134 0.15560 0.15972 0.15997 Eigenvalues --- 0.16002 0.16002 0.16006 0.16008 0.16020 Eigenvalues --- 0.16045 0.16079 0.16132 0.16223 0.17070 Eigenvalues --- 0.18132 0.18897 0.19563 0.20053 0.21973 Eigenvalues --- 0.22381 0.22722 0.23090 0.23860 0.23962 Eigenvalues --- 0.24085 0.24418 0.24866 0.24934 0.24997 Eigenvalues --- 0.25174 0.25464 0.25758 0.25982 0.26351 Eigenvalues --- 0.26791 0.28473 0.28743 0.29383 0.30669 Eigenvalues --- 0.31491 0.31745 0.32784 0.34428 0.34443 Eigenvalues --- 0.34553 0.34652 0.34725 0.34830 0.35040 Eigenvalues --- 0.35197 0.35436 0.35477 0.35489 0.35534 Eigenvalues --- 0.35630 0.35680 0.35700 0.35966 0.36069 Eigenvalues --- 0.36136 0.40825 0.41325 0.41394 0.41713 Eigenvalues --- 0.41941 0.42787 0.44007 0.44491 0.45113 Eigenvalues --- 0.45704 0.46147 0.46459 0.46793 0.47150 Eigenvalues --- 0.47202 0.48190 0.49275 0.49650 0.51002 Eigenvalues --- 0.51304 0.53061 0.53766 0.55086 0.59599 Eigenvalues --- 0.62196 0.64126 1.25509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-8.14680408D-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: 0.67991 0.32009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 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3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 0.00000 0.00000 -0.00000 0.00000 3.13825 D101 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 -0.00000 -0.00000 -0.00000 0.00816 D103 0.00267 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 -0.00000 -0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 -0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.912669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785101 2.573012 2 9 0 -3.575942 -1.125952 1.748582 3 9 0 -7.051387 -1.125028 -1.411082 4 8 0 -0.882150 0.266440 -1.285303 5 7 0 -2.115590 2.064144 0.705497 6 7 0 1.549896 -1.023392 0.242606 7 7 0 -1.794347 2.768367 -0.416001 8 7 0 -3.442153 3.817348 0.726056 9 7 0 8.661459 1.011306 -1.651981 10 6 0 -1.571929 -0.220247 -0.149370 11 6 0 -0.893978 -1.578996 0.258529 12 6 0 -1.436424 0.809748 1.008312 13 6 0 -3.058004 -0.467618 -0.480733 14 6 0 -0.817066 -2.549935 -0.934186 15 6 0 0.478253 -1.405636 0.870542 16 6 0 -3.986880 -0.904011 0.469164 17 6 0 -3.548267 -0.266486 -1.777161 18 6 0 2.663828 -0.995032 1.065034 19 6 0 -5.327197 -1.132321 0.191435 20 6 0 -4.886037 -0.481842 -2.108330 21 6 0 -3.098638 2.706281 1.366353 22 6 0 2.423530 -1.376951 2.363746 23 6 0 -5.753536 -0.911338 -1.112612 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620984 3.804829 -0.356642 26 6 0 5.141464 -0.594443 1.261487 27 6 0 4.024925 -0.131236 -0.833881 28 6 0 6.350351 -0.188764 0.714249 29 6 0 5.229251 0.276380 -1.392265 30 6 0 6.403535 0.251201 -0.620687 31 6 0 7.648665 0.670276 -1.189751 32 1 0 -1.535274 -2.019416 1.026507 33 1 0 -0.376972 1.023145 1.163576 34 1 0 -1.864324 0.423985 1.932566 35 1 0 -0.165978 -2.147807 -1.711269 36 1 0 -1.809388 -2.719932 -1.358777 37 1 0 -0.415362 -3.512142 -0.605502 38 1 0 -1.066910 1.224725 -1.353731 39 1 0 -2.850962 0.060749 -2.538580 40 1 0 -6.007417 -1.468683 0.964114 41 1 0 -5.253124 -0.322709 -3.115596 42 1 0 -3.519731 2.338873 2.291384 43 1 0 3.112713 -1.438322 3.192793 44 1 0 -2.623623 4.572574 -1.117861 45 1 0 5.124516 -0.935481 2.290774 46 1 0 3.117004 -0.112151 -1.424304 47 1 0 7.255031 -0.211790 1.311690 48 1 0 5.267181 0.615124 -2.421829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668650 4.289490 6.325464 0.000000 5 N 5.155648 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343472 8.759400 3.148495 4.814866 7 N 6.016604 4.798461 6.617038 2.801326 1.362676 8 N 7.243450 5.049720 6.482362 4.817482 2.198617 9 N 9.385265 12.879661 15.859240 9.579653 11.082010 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743187 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686006 19 C 6.570209 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364019 4.155528 4.698409 21 C 6.043802 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036148 10.202296 5.190743 5.932499 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226920 6.624420 25 C 7.160303 5.445780 6.711468 4.050451 2.100844 26 C 4.724799 8.747167 12.493589 6.596301 7.748680 27 C 4.999352 8.088989 11.135774 4.943815 6.700396 28 C 6.102536 10.023944 13.601478 7.517612 8.760584 29 C 6.319481 9.453194 12.360355 6.112346 7.844960 30 C 6.795677 10.348911 13.548198 7.315952 8.810279 31 C 8.223336 11.741040 14.810929 8.540902 10.043680 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341913 3.897981 7.469360 2.612435 2.077573 34 H 3.490567 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967427 2.554004 5.232807 36 H 4.789701 3.913715 5.479509 3.127872 5.219422 37 H 3.803961 4.607047 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950930 3.507535 6.178953 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238468 6.766762 44 H 8.093218 6.449543 7.221754 4.647962 3.142443 45 H 4.454132 8.719416 12.727619 7.093164 7.995623 46 H 4.932211 7.475997 10.218722 4.019439 6.054119 47 H 6.799630 10.878260 14.591816 8.554928 9.662085 48 H 7.142311 9.930986 12.481861 6.263189 8.147707 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674211 12.650152 0.000000 10 C 3.247227 3.008717 4.535006 10.416179 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586755 2.448054 3.626055 10.444377 1.555467 13 C 4.697323 3.474568 4.468205 11.870334 1.542534 14 C 3.052488 5.432121 7.084475 10.150867 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967196 2.584977 17 C 5.535669 3.760230 4.791144 12.277044 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878146 5.297677 5.323386 14.271503 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064827 2.209483 1.327574 12.259002 3.632192 22 C 2.321093 6.534611 8.004312 7.793689 4.859775 23 C 7.428950 5.449833 5.575273 14.552648 4.346410 24 C 2.463842 6.714888 8.607158 5.409099 5.579327 25 C 6.408358 1.327067 1.358938 11.695092 4.164699 26 C 3.757855 7.888468 9.665871 4.843251 6.870239 27 C 2.842628 6.515078 8.589644 4.844805 5.639260 28 C 4.895244 8.738317 10.580275 3.518583 7.969275 29 C 4.230823 7.516251 9.603072 3.519605 6.931629 30 C 5.091923 8.578070 10.557874 2.596063 8.003277 31 C 6.489618 9.704181 11.686771 1.164350 9.321737 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957924 2.747693 4.170651 9.466822 2.167435 34 H 4.075262 3.319155 3.931936 11.134901 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089922 5.568706 7.053261 11.119655 2.787020 37 H 3.282591 6.432908 8.040892 10.195361 3.518846 38 H 3.801315 1.947134 4.085216 9.735279 1.947684 39 H 5.317698 3.599024 5.011925 11.585571 2.724557 40 H 7.604725 6.132477 5.880423 15.105304 4.740463 41 H 7.619026 5.367095 5.931103 14.054799 4.728656 42 H 6.418989 3.239036 2.154567 12.872216 4.037363 43 H 3.364248 7.402625 8.756319 7.762802 5.882145 44 H 7.112240 2.106055 2.154156 11.845716 5.001516 45 H 4.120756 8.301553 9.920965 5.643160 7.162977 46 H 2.462677 5.782337 7.942768 5.661711 4.860374 47 H 5.860904 9.682845 11.445814 3.501050 8.947066 48 H 4.858205 7.650161 9.798771 3.502963 7.255022 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944836 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591964 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730859 8.383477 6.644472 4.749359 27 C 5.242611 5.839987 7.099700 5.413413 4.136185 28 C 7.390583 7.856040 9.488039 7.724269 5.998895 29 C 6.607683 7.104821 8.370366 6.689981 5.524623 30 C 7.574717 8.026866 9.489837 7.751240 6.330706 31 C 8.951730 9.348249 10.790285 9.061107 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658976 43 H 4.968225 5.524529 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022420 45 H 6.384857 6.909158 8.651808 6.950484 4.881174 46 H 4.590374 5.244161 6.256789 4.654021 3.728596 47 H 8.329750 8.756538 10.470765 8.698829 6.895259 48 H 7.068122 7.532732 8.616779 7.017744 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855401 4.591490 5.043050 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307500 9.221420 25 C 4.972002 4.410593 7.279359 5.656804 5.155039 26 C 9.167894 9.211534 2.517488 10.536944 10.579184 27 C 8.153779 7.632909 2.490905 9.461270 9.008462 28 C 10.364844 10.207634 3.789930 11.727266 11.589187 29 C 9.476039 8.802708 3.773090 10.767133 10.168909 30 C 10.511090 10.032138 4.287209 11.839922 11.410735 31 C 11.858173 11.251393 5.718908 13.173079 12.621011 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132128 4.823939 4.176735 5.126414 35 H 4.571718 3.870864 4.128505 5.593717 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969523 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131287 4.441386 5.401917 43 H 7.622851 8.392990 2.219315 8.962916 9.643483 44 H 5.862601 4.970527 7.982506 6.447433 5.625537 45 H 9.291759 9.602750 2.749722 10.662283 10.943906 46 H 7.394419 6.676389 2.679860 8.657707 8.040724 47 H 11.294670 11.236335 4.664060 12.665497 12.616457 48 H 9.813422 8.882846 4.639856 11.050952 10.217115 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829239 2.544865 9.850678 0.000000 25 C 2.098493 7.726479 5.711971 7.948390 0.000000 26 C 8.877221 3.035533 11.155169 1.407115 9.067940 27 C 7.977323 3.786963 9.813488 1.406565 7.738764 28 C 9.904035 4.421827 12.262284 2.431996 9.878282 29 C 9.103193 4.971237 11.050362 2.432367 8.668833 30 C 10.013343 5.234326 12.222433 2.813037 9.702574 31 C 11.233143 6.642328 13.495423 4.244750 10.769642 32 H 4.989170 4.227658 4.857716 5.705385 6.083888 33 H 3.206483 3.878618 6.150667 4.666771 3.883867 34 H 2.655749 4.670651 5.116852 6.078344 4.152483 35 H 6.452474 4.889327 5.753959 4.937972 6.579965 36 H 6.207438 5.794684 4.346023 6.429293 6.650975 37 H 7.053862 4.629771 5.959651 5.384818 7.646226 38 H 3.704293 5.724642 5.156100 5.649566 3.172739 39 H 4.723207 7.343027 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016716 6.404862 41 H 5.822753 9.490291 2.146821 9.898796 5.619302 42 H 1.080736 7.009631 5.209698 8.222029 3.157344 43 H 7.687294 1.079842 9.870390 2.952233 8.541920 44 H 3.143247 8.543547 6.314244 8.509141 1.081153 45 H 9.040865 2.737800 11.398054 2.167582 9.458971 46 H 7.373298 4.053387 8.911921 2.150086 7.029022 47 H 10.757164 5.080140 13.251016 3.414197 10.791304 48 H 9.418608 5.912397 11.202693 3.414756 8.755705 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159713 8.101349 7.541879 8.419836 33 H 5.751462 4.969821 6.850364 6.206426 7.053706 34 H 7.111161 6.530295 8.327103 7.835503 8.654852 35 H 6.278468 4.732867 7.223817 5.923424 7.078355 36 H 7.726437 6.404378 8.791222 7.649931 8.764959 37 H 6.548048 5.585591 7.652546 6.843504 7.788475 38 H 6.978012 5.294871 7.828809 6.367299 7.569191 39 H 8.874044 7.086655 9.762547 8.163969 9.453058 40 H 11.187058 10.279564 12.426385 11.612945 12.629384 41 H 11.281850 9.556415 12.219913 10.639970 11.934473 42 H 9.202246 8.531737 10.309938 9.714311 10.550343 43 H 2.925390 4.330670 4.264608 5.333169 5.312874 44 H 9.625795 8.149213 10.322750 8.955458 10.020531 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370992 3.258470 0.000000 34 H 10.015312 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285345 4.772423 0.000000 36 H 10.048723 2.501088 4.735473 4.551942 1.775492 37 H 9.102884 2.479090 4.868258 4.902487 1.773788 38 H 8.734732 4.050846 2.617916 3.475170 3.509057 39 H 10.603444 4.332201 4.555524 4.593097 3.573696 40 H 13.989383 4.506358 6.160430 4.656749 6.460750 41 H 13.082471 5.818784 6.625669 6.125802 5.584099 42 H 11.816750 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728048 5.461434 5.941633 44 H 10.988767 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864844 5.947534 7.128839 6.743546 46 H 4.604688 5.593552 4.493761 6.030725 3.873528 47 H 2.681454 8.978769 7.732688 9.162551 8.243653 48 H 2.681888 8.068779 6.699109 8.357969 6.136603 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381975 4.737901 43 H 6.825422 5.583465 6.725470 8.406026 9.388541 44 H 7.341775 8.396521 3.699606 4.735683 7.230592 45 H 8.036324 6.761497 7.502177 9.376747 11.223380 46 H 5.574420 4.970713 4.392876 6.073560 9.528892 47 H 9.776802 8.567548 8.855662 10.818038 13.326406 48 H 7.894966 7.254285 6.452376 8.137887 11.955058 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685639 0.000000 44 H 5.904999 4.173174 9.360457 0.000000 45 H 11.717497 9.243614 2.261380 10.099065 0.000000 46 H 8.541888 7.991252 4.803783 7.415885 4.302299 47 H 13.269028 11.115807 4.711871 11.241915 2.453859 48 H 10.584784 10.119066 6.354711 8.923370 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376409397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3438 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2273 2127. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000595 -0.000002681 -0.000001916 2 9 0.000000396 -0.000002373 -0.000000570 3 9 -0.000000051 0.000000572 -0.000000098 4 8 -0.000000237 0.000001253 0.000000506 5 7 -0.000000111 -0.000001113 0.000002581 6 7 0.000000161 -0.000000073 -0.000001218 7 7 -0.000000468 0.000000186 0.000003379 8 7 -0.000000404 -0.000001179 0.000004620 9 7 -0.000000359 0.000002919 -0.000000060 10 6 0.000000015 -0.000000051 0.000000118 11 6 0.000000231 -0.000000397 -0.000001467 12 6 0.000000014 -0.000001258 0.000001164 13 6 0.000000005 0.000000105 0.000000022 14 6 0.000000198 0.000000879 -0.000002527 15 6 0.000000313 -0.000000892 -0.000001502 16 6 0.000000155 -0.000001049 -0.000000310 17 6 -0.000000264 0.000001427 0.000000292 18 6 0.000000259 -0.000000813 -0.000001335 19 6 0.000000142 -0.000000925 -0.000000377 20 6 -0.000000249 0.000001601 0.000000302 21 6 -0.000000155 -0.000001898 0.000003430 22 6 0.000000508 -0.000002239 -0.000001731 23 6 -0.000000028 0.000000428 -0.000000069 24 6 0.000000111 -0.000000020 -0.000001104 25 6 -0.000000599 0.000000018 0.000004617 26 6 0.000000294 -0.000000686 -0.000001269 27 6 -0.000000106 0.000001426 -0.000000636 28 6 0.000000133 0.000000074 -0.000001051 29 6 -0.000000223 0.000002176 -0.000000325 30 6 -0.000000113 0.000001506 -0.000000541 31 6 -0.000000351 0.000002251 -0.000000238 32 1 0.000000405 -0.000001326 -0.000001851 33 1 0.000000011 -0.000001320 0.000001255 34 1 0.000000209 -0.000002342 0.000000824 35 1 0.000000031 0.000001806 -0.000002188 36 1 0.000000152 0.000001207 -0.000002568 37 1 0.000000369 0.000000579 -0.000003618 38 1 -0.000000365 0.000001301 0.000001568 39 1 -0.000000379 0.000002338 0.000000578 40 1 0.000000326 -0.000001847 -0.000000617 41 1 -0.000000409 0.000002640 0.000000511 42 1 -0.000000014 -0.000002960 0.000003162 43 1 0.000000635 -0.000003032 -0.000001897 44 1 -0.000000774 0.000000832 0.000005401 45 1 0.000000439 -0.000001810 -0.000001634 46 1 -0.000000197 0.000001936 -0.000000460 47 1 0.000000192 -0.000000472 -0.000001170 48 1 -0.000000444 0.000003294 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005401 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000015 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 54 DE= 3.32D-11 DEPred=-3.91D-12 R=-8.48D+00 Trust test=-8.48D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00240 0.00335 0.00369 0.00528 Eigenvalues --- 0.00733 0.00966 0.01330 0.01431 0.01482 Eigenvalues --- 0.01745 0.01795 0.01890 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02113 0.02120 0.02130 Eigenvalues --- 0.02136 0.02150 0.02162 0.02175 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02272 0.02393 Eigenvalues --- 0.02447 0.02558 0.02958 0.03776 0.04601 Eigenvalues --- 0.04772 0.04909 0.05398 0.05513 0.05619 Eigenvalues --- 0.05690 0.05839 0.05936 0.06557 0.07261 Eigenvalues --- 0.07972 0.08208 0.08304 0.09420 0.12605 Eigenvalues --- 0.13969 0.15143 0.15528 0.15971 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16008 0.16019 Eigenvalues --- 0.16043 0.16080 0.16131 0.16224 0.17064 Eigenvalues --- 0.18136 0.18885 0.19600 0.20138 0.21976 Eigenvalues --- 0.22388 0.22728 0.23032 0.23859 0.23965 Eigenvalues --- 0.24040 0.24415 0.24884 0.24935 0.25000 Eigenvalues --- 0.25162 0.25467 0.25758 0.25978 0.26357 Eigenvalues --- 0.26759 0.28459 0.28770 0.29413 0.30650 Eigenvalues --- 0.31454 0.31775 0.33055 0.34430 0.34441 Eigenvalues --- 0.34554 0.34661 0.34721 0.34837 0.35042 Eigenvalues --- 0.35200 0.35436 0.35469 0.35490 0.35535 Eigenvalues --- 0.35631 0.35683 0.35698 0.35980 0.36072 Eigenvalues --- 0.36187 0.40804 0.41293 0.41396 0.41719 Eigenvalues --- 0.41934 0.42800 0.44059 0.44511 0.45140 Eigenvalues --- 0.45684 0.46147 0.46460 0.46792 0.47150 Eigenvalues --- 0.47190 0.48184 0.49277 0.49616 0.50693 Eigenvalues --- 0.51293 0.52999 0.53759 0.55038 0.59548 Eigenvalues --- 0.62295 0.64135 1.25436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.77225327D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.21395231D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 -0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12175 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 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-0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-3.092616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785098 2.573019 2 9 0 -3.575945 -1.125943 1.748586 3 9 0 -7.051386 -1.125032 -1.411084 4 8 0 -0.882148 0.266432 -1.285303 5 7 0 -2.115589 2.064146 0.705487 6 7 0 1.549895 -1.023392 0.242611 7 7 0 -1.794343 2.768364 -0.416014 8 7 0 -3.442148 3.817353 0.726038 9 7 0 8.661452 1.011320 -1.651981 10 6 0 -1.571929 -0.220249 -0.149368 11 6 0 -0.893978 -1.578997 0.258537 12 6 0 -1.436424 0.809751 1.008309 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817068 -2.549942 -0.934173 15 6 0 0.478253 -1.405636 0.870549 16 6 0 -3.986881 -0.904008 0.469166 17 6 0 -3.548264 -0.266495 -1.777161 18 6 0 2.663828 -0.995033 1.065038 19 6 0 -5.327198 -1.132319 0.191436 20 6 0 -4.886034 -0.481852 -2.108332 21 6 0 -3.098636 2.706288 1.366340 22 6 0 2.423532 -1.376950 2.363750 23 6 0 -5.753535 -0.911342 -1.112613 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620978 3.804828 -0.356659 26 6 0 5.141472 -0.594487 1.261473 27 6 0 4.024913 -0.131191 -0.833865 28 6 0 6.350358 -0.188804 0.714234 29 6 0 5.229238 0.276429 -1.392249 30 6 0 6.403531 0.251208 -0.620686 31 6 0 7.648659 0.670286 -1.189751 32 1 0 -1.535275 -2.019412 1.026518 33 1 0 -0.376972 1.023147 1.163574 34 1 0 -1.864326 0.423993 1.932564 35 1 0 -0.165980 -2.147817 -1.711258 36 1 0 -1.809390 -2.719940 -1.358763 37 1 0 -0.415365 -3.512147 -0.605484 38 1 0 -1.066907 1.224717 -1.353735 39 1 0 -2.850958 0.060736 -2.538581 40 1 0 -6.007419 -1.468677 0.964116 41 1 0 -5.253119 -0.322724 -3.115599 42 1 0 -3.519730 2.338884 2.291372 43 1 0 3.112715 -1.438317 3.192796 44 1 0 -2.623615 4.572569 -1.117881 45 1 0 5.124532 -0.935565 2.290746 46 1 0 3.116986 -0.112072 -1.424276 47 1 0 7.255045 -0.211864 1.311663 48 1 0 5.267160 0.615209 -2.421802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463828 0.000000 3 F 8.794692 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155654 3.660241 6.246025 2.952354 0.000000 6 N 2.575441 5.343474 8.759398 3.148492 4.814864 7 N 6.016608 4.798461 6.617039 2.801326 1.362676 8 N 7.243456 5.049721 6.482365 4.817482 2.198617 9 N 9.385264 12.879660 15.859234 9.579646 11.081999 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395888 2.406074 3.868409 12 C 3.743192 2.978669 6.412850 2.421378 1.458243 13 C 5.064397 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412841 2.838924 5.066009 15 C 1.767061 4.157607 7.872740 3.048639 4.335279 16 C 5.267601 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278467 10.026637 4.437267 5.686007 19 C 6.570214 2.343426 2.353921 4.888326 4.560271 20 C 7.450217 4.123955 2.364018 4.155528 4.698410 21 C 6.043809 3.880713 6.165820 4.230475 1.347388 22 C 1.724365 6.036154 10.202298 5.190743 5.932503 23 C 7.535930 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657023 11.188019 5.226916 6.624418 25 C 7.160307 5.445781 6.711471 4.050451 2.100844 26 C 4.724799 8.747176 12.493591 6.596306 7.748702 27 C 4.999352 8.088982 11.135767 4.943799 6.700364 28 C 6.102536 10.023951 13.601479 7.517615 8.760600 29 C 6.319480 9.453187 12.360347 6.112330 7.844929 30 C 6.795676 10.348910 13.548194 7.315946 8.810272 31 C 8.223335 11.741039 14.810924 8.540896 10.043670 32 H 2.778627 2.341795 6.096663 3.316048 4.137061 33 H 3.341917 3.897982 7.469360 2.612435 2.077573 34 H 3.490574 2.316418 6.362786 3.368110 2.063723 35 H 4.398456 4.964132 6.967424 2.554004 5.232807 36 H 4.789699 3.913714 5.479506 3.127873 5.219422 37 H 3.803958 4.607047 7.098174 3.867519 5.975321 38 H 5.274531 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883092 40 H 6.964487 2.577775 2.617161 5.859939 5.262516 41 H 8.406664 5.207530 2.604387 4.775194 5.490168 42 H 5.950938 3.507536 6.178955 4.903519 2.135913 43 H 2.456338 6.849927 11.162563 6.238467 6.766766 44 H 8.093221 6.449543 7.221757 4.647962 3.142443 45 H 4.454132 8.719432 12.727624 7.093175 7.995665 46 H 4.932210 7.475982 10.218710 4.019409 6.054061 47 H 6.799630 10.878271 14.591819 8.554935 9.662114 48 H 7.142310 9.930974 12.481849 6.263167 8.147658 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674196 12.650136 0.000000 10 C 3.247225 3.008716 4.535007 10.416174 0.000000 11 C 2.506285 4.490571 5.986011 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444370 1.555467 13 C 4.697321 3.474568 4.468206 11.870329 1.542534 14 C 3.052489 5.432120 7.084475 10.150871 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367732 4.759619 12.967192 2.584977 17 C 5.535666 3.760230 4.791146 12.277038 2.560811 18 C 1.384932 6.019298 7.781833 6.883250 4.474003 19 C 6.878146 5.297678 5.323389 14.271500 3.879441 20 C 6.873236 4.794413 5.348048 13.637162 3.858662 21 C 6.064826 2.209483 1.327574 12.258990 3.632192 22 C 2.321093 6.534614 8.004317 7.793688 4.859776 23 C 7.428948 5.449834 5.575276 14.552642 4.346410 24 C 2.463842 6.714885 8.607155 5.409099 5.579325 25 C 6.408355 1.327067 1.358938 11.695075 4.164699 26 C 3.757854 7.888489 9.665897 4.843251 6.870246 27 C 2.842629 6.515041 8.589604 4.844805 5.639247 28 C 4.895244 8.738332 10.580293 3.518583 7.969280 29 C 4.230824 7.516214 9.603032 3.519604 6.931617 30 C 5.091923 8.578059 10.557863 2.596063 8.003273 31 C 6.489617 9.704168 11.686757 1.164350 9.321732 32 H 3.335391 5.007076 6.147705 10.969637 2.149660 33 H 2.957923 2.747694 4.170651 9.466815 2.167435 34 H 4.075263 3.319155 3.931936 11.134896 2.198860 35 H 2.833048 5.338358 7.228897 9.375885 2.851616 36 H 4.089923 5.568706 7.053261 11.119659 2.787020 37 H 3.282593 6.432908 8.040892 10.195367 3.518846 38 H 3.801312 1.947134 4.085216 9.735269 1.947684 39 H 5.317694 3.599025 5.011927 11.585563 2.724557 40 H 7.604725 6.132478 5.880425 15.105301 4.740463 41 H 7.619023 5.367096 5.931106 14.054791 4.728656 42 H 6.418989 3.239036 2.154567 12.872205 4.037363 43 H 3.364248 7.402627 8.756323 7.762800 5.882146 44 H 7.112236 2.106055 2.154156 11.845695 5.001516 45 H 4.120753 8.301595 9.921016 5.643160 7.162990 46 H 2.462680 5.782271 7.942699 5.661711 4.860351 47 H 5.860903 9.682874 11.445850 3.501050 8.947075 48 H 4.858206 7.650103 9.798707 3.502963 7.255003 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511115 17 C 3.593322 3.657461 1.400548 3.658441 4.951853 18 C 3.694515 4.480237 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859827 5.851423 20 C 4.768889 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472463 22 C 3.934288 4.638765 6.242210 4.770083 2.452465 23 C 5.093241 5.108612 2.803936 5.204379 6.558387 24 C 4.961558 5.591964 7.085294 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196919 6.730876 8.383482 6.644461 4.749358 27 C 5.242612 5.839964 7.099689 5.413428 4.136186 28 C 7.390582 7.856052 9.488042 7.724261 5.998894 29 C 6.607684 7.104799 8.370355 6.689994 5.524623 30 C 7.574717 8.026861 9.489833 7.751243 6.330706 31 C 8.951730 9.348243 10.790281 9.061110 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591575 34 H 2.784944 1.089108 2.836167 4.261364 3.156437 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787131 3.891319 2.134659 3.677835 4.985585 40 H 5.163070 5.107561 3.433475 5.631375 6.486653 41 H 5.653771 5.732039 3.432499 5.421962 7.064750 42 H 5.135834 2.885250 3.971678 6.450515 5.658978 43 H 4.968226 5.524533 7.246712 5.806099 3.512021 44 H 6.536661 4.482065 5.098840 7.350341 7.022419 45 H 6.384853 6.909191 8.651818 6.950463 4.881172 46 H 4.590377 5.244117 6.256770 4.654050 3.728597 47 H 8.329748 8.756560 10.470771 8.698816 6.895258 48 H 7.068124 7.532698 8.616763 7.017766 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824675 4.349851 6.855402 4.591492 5.043052 22 C 6.701232 7.351368 1.374866 8.053111 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850347 1.474339 9.307500 9.221417 25 C 4.972003 4.410596 7.279358 5.656806 5.155042 26 C 9.167900 9.211536 2.517488 10.536949 10.579185 27 C 8.153771 7.632898 2.490905 9.461262 9.008452 28 C 10.364848 10.207635 3.789930 11.727269 11.589187 29 C 9.476031 8.802697 3.773090 10.767125 10.168899 30 C 10.511088 10.032133 4.287209 11.839920 11.410730 31 C 11.858170 11.251387 5.718907 13.173076 12.621004 32 H 2.750480 3.871106 4.322418 3.982835 4.839314 33 H 4.150612 4.513114 3.650921 5.485966 5.770791 34 H 2.900063 4.132129 4.823942 4.176735 5.126414 35 H 4.571716 3.870861 4.128504 5.593715 5.021157 36 H 3.373485 3.036138 5.372131 4.159162 3.877710 37 H 4.551153 4.660702 4.313692 5.515865 5.606079 38 H 4.047306 2.925771 4.969521 5.108155 4.250591 39 H 3.356723 1.083086 6.671850 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749002 4.831333 7.131289 4.441388 5.401919 43 H 7.622855 8.392991 2.219315 8.962920 9.643484 44 H 5.862602 4.970529 7.982504 6.447435 5.625540 45 H 9.291771 9.602756 2.749721 10.662293 10.943911 46 H 7.394404 6.676371 2.679860 8.657694 8.040709 47 H 11.294678 11.236339 4.664059 12.665504 12.616460 48 H 9.813408 8.882830 4.639856 11.050940 10.217101 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126495 8.897545 0.000000 24 C 7.829237 2.544865 9.850676 0.000000 25 C 2.098493 7.726482 5.711973 7.948386 0.000000 26 C 8.877246 3.035534 11.155172 1.407115 9.067963 27 C 7.977289 3.786962 9.813480 1.406565 7.738723 28 C 9.904053 4.421827 12.262286 2.431996 9.878298 29 C 9.103160 4.971236 11.050353 2.432367 8.668791 30 C 10.013334 5.234325 12.222429 2.813037 9.702561 31 C 11.233132 6.642327 13.495418 4.244750 10.769626 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878622 6.150667 4.666770 3.883867 34 H 2.655749 4.670657 5.116852 6.078345 4.152483 35 H 6.452474 4.889325 5.753957 4.937972 6.579965 36 H 6.207438 5.794683 4.346021 6.429293 6.650976 37 H 7.053862 4.629768 5.959650 5.384819 7.646226 38 H 3.704292 5.724643 5.156100 5.649562 3.172738 39 H 4.723208 7.343026 3.376873 7.483332 4.339573 40 H 5.104227 8.546831 2.165152 10.016717 6.404864 41 H 5.822756 9.490291 2.146821 9.898792 5.619305 42 H 1.080737 7.009638 5.209700 8.222029 3.157343 43 H 7.687300 1.079842 9.870393 2.952232 8.541923 44 H 3.143247 8.543549 6.314246 8.509135 1.081153 45 H 9.040913 2.737801 11.398061 2.167582 9.459018 46 H 7.373238 4.053386 8.911908 2.150086 7.028950 47 H 10.757198 5.080141 13.251020 3.414197 10.791337 48 H 9.418554 5.912396 11.202680 3.414756 8.755638 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751482 4.969794 6.850379 6.206401 7.053701 34 H 7.111179 6.530275 8.327117 7.835484 8.654849 35 H 6.278456 4.732884 7.223808 5.923438 7.078358 36 H 7.726427 6.404392 8.791214 7.649944 8.764962 37 H 6.548031 5.585615 7.652533 6.843527 7.788480 38 H 6.978022 5.294846 7.828816 6.367275 7.569183 39 H 8.874045 7.086643 9.762545 8.163956 9.453051 40 H 11.187064 10.279557 12.426390 11.612938 12.629382 41 H 11.281850 9.556405 12.219911 10.639960 11.934466 42 H 9.202271 8.531707 10.309957 9.714280 10.550336 43 H 2.925391 4.330668 4.264608 5.333167 5.312872 44 H 9.625818 8.149169 10.322767 8.955412 10.020516 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370986 3.258469 0.000000 34 H 10.015308 2.626675 1.778357 0.000000 35 H 8.323597 3.063800 4.285346 4.772424 0.000000 36 H 10.048726 2.501088 4.735473 4.551941 1.775492 37 H 9.102890 2.479090 4.868258 4.902487 1.773788 38 H 8.734723 4.050846 2.617917 3.475169 3.509057 39 H 10.603436 4.332201 4.555524 4.593097 3.573693 40 H 13.989381 4.506360 6.160431 4.656749 6.460748 41 H 13.082463 5.818784 6.625670 6.125802 5.584096 42 H 11.816741 4.953046 3.588875 2.556544 6.884706 43 H 6.650392 5.160838 4.728051 5.461440 5.941631 44 H 10.988748 7.016919 4.780255 5.205038 7.180227 45 H 4.589536 6.864840 5.947572 7.128873 6.743524 46 H 4.604688 5.593555 4.493710 6.030689 3.873562 47 H 2.681454 8.978767 7.732714 9.162574 8.243639 48 H 2.681888 8.068782 6.699071 8.357940 6.136627 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195151 4.736504 2.437530 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468420 7.229345 4.532606 5.381976 4.737903 43 H 6.825421 5.583463 6.725470 8.406025 9.388546 44 H 7.341776 8.396520 3.699605 4.735685 7.230594 45 H 8.036305 6.761464 7.502199 9.376752 11.223391 46 H 5.574445 4.970757 4.392829 6.073541 9.528880 47 H 9.776789 8.567526 8.855676 10.818040 13.326414 48 H 7.894987 7.254320 6.452338 8.137869 11.955047 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685646 0.000000 44 H 5.905002 4.173174 9.360458 0.000000 45 H 11.717499 9.243662 2.261385 10.099112 0.000000 46 H 8.541874 7.991197 4.803780 7.415810 4.302299 47 H 13.269028 11.115841 4.711872 11.241949 2.453860 48 H 10.584769 10.119017 6.354708 8.923297 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377395913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3259 508. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2411 727. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 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 0.000000578 -0.000002765 -0.000001961 2 9 0.000000398 -0.000002357 -0.000000649 3 9 -0.000000092 0.000000564 -0.000000115 4 8 -0.000000221 0.000001236 0.000000513 5 7 -0.000000387 -0.000001043 0.000002772 6 7 0.000000134 -0.000000117 -0.000001186 7 7 -0.000000280 0.000000352 0.000003234 8 7 -0.000000344 -0.000001437 0.000004792 9 7 -0.000000332 0.000002924 -0.000000077 10 6 -0.000000025 -0.000000130 0.000000031 11 6 0.000000236 -0.000000384 -0.000001452 12 6 0.000000059 -0.000001433 0.000001155 13 6 -0.000000039 0.000000102 0.000000079 14 6 0.000000194 0.000000889 -0.000002508 15 6 0.000000309 -0.000000806 -0.000001479 16 6 0.000000220 -0.000001036 -0.000000270 17 6 -0.000000179 0.000001436 0.000000349 18 6 0.000000295 -0.000000820 -0.000001443 19 6 0.000000170 -0.000000928 -0.000000364 20 6 -0.000000257 0.000001620 0.000000241 21 6 -0.000000220 -0.000001761 0.000003505 22 6 0.000000488 -0.000002175 -0.000001696 23 6 -0.000000056 0.000000409 0.000000006 24 6 0.000000162 -0.000000031 -0.000001051 25 6 -0.000000643 0.000000019 0.000004489 26 6 0.000000247 -0.000000679 -0.000001296 27 6 -0.000000088 0.000001420 -0.000000616 28 6 0.000000092 0.000000110 -0.000001130 29 6 -0.000000121 0.000002166 -0.000000298 30 6 -0.000000051 0.000001532 -0.000000599 31 6 -0.000000504 0.000002201 -0.000000158 32 1 0.000000401 -0.000001316 -0.000001847 33 1 0.000000044 -0.000001302 0.000001251 34 1 0.000000190 -0.000002333 0.000000832 35 1 0.000000028 0.000001798 -0.000002187 36 1 0.000000164 0.000001202 -0.000002571 37 1 0.000000371 0.000000583 -0.000003629 38 1 -0.000000373 0.000001328 0.000001562 39 1 -0.000000383 0.000002346 0.000000557 40 1 0.000000326 -0.000001847 -0.000000624 41 1 -0.000000412 0.000002647 0.000000491 42 1 0.000000059 -0.000002928 0.000003043 43 1 0.000000645 -0.000003037 -0.000001857 44 1 -0.000000770 0.000000840 0.000005393 45 1 0.000000444 -0.000001779 -0.000001624 46 1 -0.000000212 0.000001910 -0.000000479 47 1 0.000000186 -0.000000451 -0.000001149 48 1 -0.000000450 0.000003260 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005393 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000043 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 55 DE= 2.86D-11 DEPred=-3.09D-12 R=-9.26D+00 Trust test=-9.26D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00090 0.00239 0.00331 0.00346 0.00529 Eigenvalues --- 0.00733 0.00967 0.01334 0.01445 0.01486 Eigenvalues --- 0.01744 0.01801 0.01897 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02120 0.02130 Eigenvalues --- 0.02138 0.02150 0.02162 0.02179 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02272 0.02394 Eigenvalues --- 0.02447 0.02546 0.02963 0.03776 0.04472 Eigenvalues --- 0.04787 0.04919 0.05379 0.05513 0.05613 Eigenvalues --- 0.05627 0.05837 0.05959 0.06564 0.07250 Eigenvalues --- 0.07961 0.08244 0.08304 0.09420 0.12609 Eigenvalues --- 0.13952 0.15129 0.15520 0.15972 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16009 0.16019 Eigenvalues --- 0.16044 0.16081 0.16134 0.16224 0.17065 Eigenvalues --- 0.18130 0.18871 0.19539 0.20056 0.21975 Eigenvalues --- 0.22386 0.22727 0.23093 0.23864 0.23969 Eigenvalues --- 0.24077 0.24416 0.24874 0.24935 0.24998 Eigenvalues --- 0.25163 0.25467 0.25758 0.25980 0.26347 Eigenvalues --- 0.26800 0.28469 0.28738 0.29386 0.30694 Eigenvalues --- 0.31492 0.31769 0.32839 0.34423 0.34434 Eigenvalues --- 0.34554 0.34655 0.34728 0.34825 0.35039 Eigenvalues --- 0.35200 0.35436 0.35470 0.35491 0.35534 Eigenvalues --- 0.35629 0.35675 0.35701 0.35977 0.36073 Eigenvalues --- 0.36147 0.40758 0.41293 0.41483 0.41679 Eigenvalues --- 0.41945 0.42793 0.44029 0.44513 0.45106 Eigenvalues --- 0.45676 0.46153 0.46487 0.46794 0.47147 Eigenvalues --- 0.47204 0.48160 0.49298 0.49656 0.51017 Eigenvalues --- 0.51305 0.53058 0.53762 0.55039 0.59539 Eigenvalues --- 0.62195 0.64164 1.25410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.96315081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.23848 0.76152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 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2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 -0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 0.00000 2.62417 R46 2.04692 0.00000 -0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 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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 0.000019 0.000004 NO Predicted change in Energy=-1.272059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785101 2.573013 2 9 0 -3.575943 -1.125950 1.748583 3 9 0 -7.051387 -1.125028 -1.411082 4 8 0 -0.882150 0.266437 -1.285303 5 7 0 -2.115589 2.064144 0.705494 6 7 0 1.549895 -1.023392 0.242608 7 7 0 -1.794344 2.768366 -0.416005 8 7 0 -3.442150 3.817350 0.726051 9 7 0 8.661456 1.011312 -1.651980 10 6 0 -1.571929 -0.220248 -0.149369 11 6 0 -0.893978 -1.578997 0.258530 12 6 0 -1.436423 0.809748 1.008311 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817067 -2.549937 -0.934183 15 6 0 0.478253 -1.405637 0.870544 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548266 -0.266488 -1.777161 18 6 0 2.663828 -0.995033 1.065035 19 6 0 -5.327197 -1.132320 0.191435 20 6 0 -4.886037 -0.481844 -2.108330 21 6 0 -3.098636 2.706283 1.366349 22 6 0 2.423530 -1.376952 2.363747 23 6 0 -5.753536 -0.911338 -1.112612 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620981 3.804829 -0.356647 26 6 0 5.141466 -0.594453 1.261484 27 6 0 4.024921 -0.131225 -0.833877 28 6 0 6.350352 -0.188773 0.714245 29 6 0 5.229248 0.276392 -1.392261 30 6 0 6.403534 0.251204 -0.620686 31 6 0 7.648662 0.670280 -1.189751 32 1 0 -1.535274 -2.019415 1.026510 33 1 0 -0.376971 1.023144 1.163575 34 1 0 -1.864324 0.423987 1.932565 35 1 0 -0.165979 -2.147810 -1.711266 36 1 0 -1.809389 -2.719935 -1.358774 37 1 0 -0.415363 -3.512144 -0.605498 38 1 0 -1.066909 1.224723 -1.353733 39 1 0 -2.850962 0.060746 -2.538580 40 1 0 -6.007418 -1.468681 0.964115 41 1 0 -5.253123 -0.322712 -3.115596 42 1 0 -3.519730 2.338876 2.291381 43 1 0 3.112713 -1.438321 3.192794 44 1 0 -2.623619 4.572572 -1.117866 45 1 0 5.124520 -0.935501 2.290767 46 1 0 3.116999 -0.112132 -1.424297 47 1 0 7.255034 -0.211806 1.311684 48 1 0 5.267175 0.615145 -2.421822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155650 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814865 7 N 6.016605 4.798461 6.617038 2.801326 1.362676 8 N 7.243452 5.049721 6.482362 4.817482 2.198617 9 N 9.385264 12.879660 15.859238 9.579650 11.082005 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743189 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043804 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190743 5.932499 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624418 25 C 7.160304 5.445780 6.711469 4.050451 2.100844 26 C 4.724800 8.747169 12.493590 6.596302 7.748684 27 C 4.999352 8.088987 11.135772 4.943811 6.700386 28 C 6.102536 10.023945 13.601478 7.517612 8.760586 29 C 6.319481 9.453192 12.360353 6.112341 7.844951 30 C 6.795676 10.348910 13.548197 7.315950 8.810276 31 C 8.223335 11.741039 14.810927 8.540900 10.043675 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341914 3.897981 7.469360 2.612435 2.077573 34 H 3.490569 2.316418 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479509 3.127873 5.219423 37 H 3.803960 4.607047 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950932 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162561 6.238468 6.766762 44 H 8.093219 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719420 12.727620 7.093166 7.995632 46 H 4.932210 7.475993 10.218719 4.019431 6.054103 47 H 6.799630 10.878262 14.591816 8.554929 9.662090 48 H 7.142310 9.930983 12.481857 6.263183 8.147693 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674204 12.650145 0.000000 10 C 3.247226 3.008717 4.535006 10.416177 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444374 1.555467 13 C 4.697322 3.474569 4.468205 11.870332 1.542534 14 C 3.052489 5.432121 7.084475 10.150868 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781832 6.883250 4.474003 19 C 6.878146 5.297678 5.323387 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064826 2.209483 1.327574 12.258997 3.632192 22 C 2.321093 6.534611 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714886 8.607156 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695085 4.164699 26 C 3.757855 7.888471 9.665876 4.843251 6.870241 27 C 2.842628 6.515067 8.589632 4.844805 5.639256 28 C 4.895244 8.738319 10.580277 3.518583 7.969276 29 C 4.230824 7.516239 9.603060 3.519604 6.931626 30 C 5.091923 8.578065 10.557869 2.596063 8.003275 31 C 6.489617 9.704175 11.686765 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957923 2.747693 4.170651 9.466819 2.167435 34 H 4.075262 3.319155 3.931936 11.134899 2.198860 35 H 2.833048 5.338358 7.228897 9.375883 2.851616 36 H 4.089923 5.568706 7.053261 11.119656 2.787020 37 H 3.282592 6.432908 8.040892 10.195363 3.518846 38 H 3.801314 1.947134 4.085216 9.735275 1.947684 39 H 5.317697 3.599024 5.011925 11.585568 2.724557 40 H 7.604724 6.132478 5.880424 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054796 4.728656 42 H 6.418989 3.239036 2.154567 12.872211 4.037363 43 H 3.364248 7.402625 8.756320 7.762801 5.882145 44 H 7.112239 2.106055 2.154156 11.845707 5.001516 45 H 4.120755 8.301561 9.920976 5.643160 7.162980 46 H 2.462677 5.782319 7.942749 5.661710 4.860368 47 H 5.860904 9.682850 11.445821 3.501050 8.947068 48 H 4.858205 7.650145 9.798753 3.502963 7.255016 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591963 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730862 8.383478 6.644470 4.749359 27 C 5.242611 5.839981 7.099697 5.413417 4.136186 28 C 7.390583 7.856042 9.488039 7.724267 5.998894 29 C 6.607683 7.104814 8.370363 6.689985 5.524623 30 C 7.574717 8.026863 9.489836 7.751241 6.330706 31 C 8.951730 9.348246 10.790283 9.061108 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384856 6.909165 8.651810 6.950479 4.881174 46 H 4.590375 5.244149 6.256784 4.654029 3.728596 47 H 8.329750 8.756542 10.470766 8.698826 6.895259 48 H 7.068122 7.532723 8.616774 7.017750 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855401 4.591490 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279358 5.656805 5.155040 26 C 9.167895 9.211534 2.517488 10.536945 10.579184 27 C 8.153777 7.632906 2.490905 9.461268 9.008459 28 C 10.364844 10.207634 3.789930 11.727266 11.589187 29 C 9.476036 8.802705 3.773090 10.767130 10.168906 30 C 10.511089 10.032136 4.287209 11.839921 11.410734 31 C 11.858172 11.251391 5.718907 13.173078 12.621008 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571718 3.870863 4.128505 5.593717 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131287 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291762 9.602751 2.749722 10.662285 10.943907 46 H 7.394415 6.676384 2.679860 8.657704 8.040720 47 H 11.294672 11.236336 4.664060 12.665498 12.616458 48 H 9.813418 8.882841 4.639856 11.050949 10.217111 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829237 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711972 7.948388 0.000000 26 C 8.877225 3.035533 11.155170 1.407115 9.067944 27 C 7.977313 3.786963 9.813486 1.406565 7.738753 28 C 9.904038 4.421827 12.262284 2.431996 9.878283 29 C 9.103183 4.971237 11.050360 2.432367 8.668821 30 C 10.013339 5.234325 12.222432 2.813037 9.702568 31 C 11.233137 6.642327 13.495421 4.244750 10.769635 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878618 6.150667 4.666769 3.883867 34 H 2.655749 4.670652 5.116851 6.078344 4.152483 35 H 6.452474 4.889326 5.753959 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959652 5.384819 7.646226 38 H 3.704292 5.724642 5.156100 5.649564 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339572 40 H 5.104226 8.546828 2.165152 10.016716 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209697 8.222028 3.157343 43 H 7.687295 1.079842 9.870390 2.952233 8.541920 44 H 3.143247 8.543546 6.314245 8.509137 1.081153 45 H 9.040875 2.737800 11.398056 2.167582 9.458980 46 H 7.373282 4.053387 8.911918 2.150086 7.029003 47 H 10.757170 5.080140 13.251017 3.414197 10.791309 48 H 9.418593 5.912397 11.202690 3.414756 8.755686 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751465 4.969813 6.850366 6.206418 7.053703 34 H 7.111165 6.530289 8.327106 7.835497 8.654850 35 H 6.278466 4.732872 7.223815 5.923428 7.078356 36 H 7.726435 6.404382 8.791220 7.649934 8.764960 37 H 6.548045 5.585597 7.652543 6.843510 7.788477 38 H 6.978013 5.294864 7.828810 6.367292 7.569188 39 H 8.874044 7.086652 9.762546 8.163965 9.453056 40 H 11.187060 10.279562 12.426386 11.612942 12.629383 41 H 11.281850 9.556413 12.219912 10.639967 11.934471 42 H 9.202250 8.531729 10.309941 9.714302 10.550340 43 H 2.925391 4.330670 4.264608 5.333169 5.312874 44 H 9.625799 8.149200 10.322752 8.955444 10.020524 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370989 3.258469 0.000000 34 H 10.015310 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285345 4.772423 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102886 2.479090 4.868258 4.902487 1.773788 38 H 8.734728 4.050846 2.617917 3.475170 3.509057 39 H 10.603441 4.332202 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160430 4.656749 6.460750 41 H 13.082468 5.818784 6.625669 6.125802 5.584099 42 H 11.816745 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728048 5.461435 5.941633 44 H 10.988759 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864843 5.947542 7.128847 6.743541 46 H 4.604688 5.593553 4.493747 6.030716 3.873536 47 H 2.681454 8.978768 7.732693 9.162555 8.243650 48 H 2.681888 8.068780 6.699099 8.357961 6.136609 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583465 6.725470 8.406025 9.388542 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036320 6.761490 7.502182 9.376748 11.223383 46 H 5.574426 4.970724 4.392863 6.073555 9.528889 47 H 9.776799 8.567543 8.855664 10.818038 13.326408 48 H 7.894972 7.254294 6.452365 8.137882 11.955055 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.905000 4.173174 9.360456 0.000000 45 H 11.717497 9.243624 2.261382 10.099075 0.000000 46 H 8.541884 7.991237 4.803782 7.415865 4.302299 47 H 13.269028 11.115814 4.711871 11.241921 2.453859 48 H 10.584780 10.119052 6.354710 8.923349 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377106863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1467 486. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000624 -0.000002672 -0.000001935 2 9 0.000000400 -0.000002374 -0.000000568 3 9 -0.000000054 0.000000570 -0.000000098 4 8 -0.000000238 0.000001264 0.000000514 5 7 -0.000000101 -0.000001040 0.000002504 6 7 0.000000181 -0.000000055 -0.000001258 7 7 -0.000000498 0.000000141 0.000003457 8 7 -0.000000456 -0.000001142 0.000004651 9 7 -0.000000372 0.000002915 -0.000000054 10 6 0.000000001 -0.000000043 0.000000106 11 6 0.000000231 -0.000000410 -0.000001488 12 6 -0.000000007 -0.000001226 0.000001178 13 6 0.000000003 0.000000096 0.000000023 14 6 0.000000189 0.000000879 -0.000002526 15 6 0.000000266 -0.000000896 -0.000001449 16 6 0.000000162 -0.000001044 -0.000000332 17 6 -0.000000250 0.000001424 0.000000311 18 6 0.000000278 -0.000000827 -0.000001282 19 6 0.000000147 -0.000000927 -0.000000368 20 6 -0.000000250 0.000001602 0.000000301 21 6 -0.000000117 -0.000001983 0.000003463 22 6 0.000000502 -0.000002232 -0.000001740 23 6 -0.000000034 0.000000429 -0.000000071 24 6 0.000000113 -0.000000030 -0.000001096 25 6 -0.000000533 -0.000000014 0.000004561 26 6 0.000000279 -0.000000692 -0.000001260 27 6 -0.000000106 0.000001429 -0.000000639 28 6 0.000000130 0.000000067 -0.000001045 29 6 -0.000000231 0.000002181 -0.000000336 30 6 -0.000000118 0.000001504 -0.000000543 31 6 -0.000000304 0.000002268 -0.000000258 32 1 0.000000401 -0.000001324 -0.000001850 33 1 0.000000009 -0.000001325 0.000001254 34 1 0.000000214 -0.000002345 0.000000825 35 1 0.000000033 0.000001808 -0.000002191 36 1 0.000000153 0.000001208 -0.000002568 37 1 0.000000370 0.000000579 -0.000003617 38 1 -0.000000359 0.000001293 0.000001566 39 1 -0.000000384 0.000002336 0.000000577 40 1 0.000000324 -0.000001847 -0.000000618 41 1 -0.000000409 0.000002641 0.000000510 42 1 -0.000000017 -0.000002952 0.000003159 43 1 0.000000626 -0.000003036 -0.000001907 44 1 -0.000000782 0.000000854 0.000005389 45 1 0.000000437 -0.000001809 -0.000001635 46 1 -0.000000205 0.000001937 -0.000000463 47 1 0.000000195 -0.000000473 -0.000001166 48 1 -0.000000445 0.000003294 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000017 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 56 DE= -3.87D-11 DEPred=-1.27D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00240 0.00336 0.00375 0.00528 Eigenvalues --- 0.00731 0.00966 0.01330 0.01430 0.01482 Eigenvalues --- 0.01745 0.01798 0.01891 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02113 0.02120 0.02130 Eigenvalues --- 0.02136 0.02150 0.02162 0.02176 0.02192 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02394 Eigenvalues --- 0.02447 0.02561 0.02958 0.03776 0.04604 Eigenvalues --- 0.04772 0.04908 0.05395 0.05513 0.05619 Eigenvalues --- 0.05677 0.05841 0.05924 0.06559 0.07257 Eigenvalues --- 0.07971 0.08208 0.08304 0.09420 0.12602 Eigenvalues --- 0.13947 0.15137 0.15526 0.15971 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16008 0.16019 Eigenvalues --- 0.16045 0.16080 0.16132 0.16224 0.17061 Eigenvalues --- 0.18134 0.18886 0.19615 0.20175 0.21976 Eigenvalues --- 0.22392 0.22733 0.23033 0.23863 0.23967 Eigenvalues --- 0.24038 0.24415 0.24887 0.24940 0.25006 Eigenvalues --- 0.25164 0.25468 0.25759 0.25975 0.26354 Eigenvalues --- 0.26762 0.28459 0.28761 0.29439 0.30640 Eigenvalues --- 0.31457 0.31785 0.33126 0.34431 0.34435 Eigenvalues --- 0.34554 0.34665 0.34721 0.34836 0.35041 Eigenvalues --- 0.35203 0.35436 0.35468 0.35489 0.35535 Eigenvalues --- 0.35630 0.35680 0.35699 0.35983 0.36070 Eigenvalues --- 0.36213 0.40808 0.41280 0.41439 0.41714 Eigenvalues --- 0.41931 0.42811 0.44082 0.44511 0.45125 Eigenvalues --- 0.45671 0.46143 0.46442 0.46797 0.47147 Eigenvalues --- 0.47190 0.48189 0.49275 0.49593 0.50555 Eigenvalues --- 0.51287 0.52970 0.53762 0.55016 0.59529 Eigenvalues --- 0.62295 0.64150 1.25422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.80573346D-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: 0.73721 0.26279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 -0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 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3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 0.00000 0.00000 -0.00179 D100 3.13825 -0.00000 -0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D102 0.00816 0.00000 0.00000 -0.00000 0.00000 0.00816 D103 0.00267 -0.00000 0.00000 -0.00000 0.00000 0.00267 D104 -3.13408 0.00000 0.00000 -0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 -0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 -0.00000 0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.286773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785100 2.573015 2 9 0 -3.575943 -1.125948 1.748584 3 9 0 -7.051387 -1.125029 -1.411082 4 8 0 -0.882149 0.266436 -1.285303 5 7 0 -2.115589 2.064145 0.705492 6 7 0 1.549895 -1.023392 0.242609 7 7 0 -1.794344 2.768366 -0.416007 8 7 0 -3.442150 3.817350 0.726048 9 7 0 8.661455 1.011314 -1.651980 10 6 0 -1.571929 -0.220248 -0.149369 11 6 0 -0.893978 -1.578997 0.258532 12 6 0 -1.436424 0.809749 1.008310 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817067 -2.549938 -0.934181 15 6 0 0.478253 -1.405636 0.870545 16 6 0 -3.986880 -0.904010 0.469165 17 6 0 -3.548266 -0.266490 -1.777161 18 6 0 2.663828 -0.995033 1.065036 19 6 0 -5.327197 -1.132320 0.191436 20 6 0 -4.886036 -0.481846 -2.108330 21 6 0 -3.098636 2.706284 1.366346 22 6 0 2.423530 -1.376951 2.363748 23 6 0 -5.753536 -0.911340 -1.112612 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620981 3.804828 -0.356651 26 6 0 5.141468 -0.594462 1.261481 27 6 0 4.024919 -0.131216 -0.833873 28 6 0 6.350354 -0.188781 0.714242 29 6 0 5.229245 0.276402 -1.392258 30 6 0 6.403533 0.251205 -0.620686 31 6 0 7.648661 0.670281 -1.189751 32 1 0 -1.535274 -2.019414 1.026512 33 1 0 -0.376971 1.023145 1.163575 34 1 0 -1.864325 0.423989 1.932565 35 1 0 -0.165979 -2.147812 -1.711264 36 1 0 -1.809389 -2.719936 -1.358771 37 1 0 -0.415363 -3.512145 -0.605494 38 1 0 -1.066909 1.224721 -1.353733 39 1 0 -2.850961 0.060743 -2.538580 40 1 0 -6.007418 -1.468680 0.964116 41 1 0 -5.253123 -0.322715 -3.115596 42 1 0 -3.519730 2.338878 2.291378 43 1 0 3.112714 -1.438320 3.192795 44 1 0 -2.623619 4.572571 -1.117871 45 1 0 5.124523 -0.935518 2.290762 46 1 0 3.116996 -0.112116 -1.424291 47 1 0 7.255037 -0.211822 1.311679 48 1 0 5.267171 0.615162 -2.421817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463824 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155651 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759399 3.148494 4.814865 7 N 6.016606 4.798461 6.617039 2.801326 1.362676 8 N 7.243454 5.049721 6.482363 4.817481 2.198617 9 N 9.385264 12.879660 15.859237 9.579649 11.082004 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743190 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267598 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686006 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043806 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190743 5.932500 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188020 5.226918 6.624419 25 C 7.160305 5.445780 6.711469 4.050451 2.100844 26 C 4.724800 8.747170 12.493590 6.596303 7.748689 27 C 4.999352 8.088985 11.135771 4.943808 6.700380 28 C 6.102536 10.023947 13.601478 7.517613 8.760590 29 C 6.319481 9.453191 12.360352 6.112339 7.844946 30 C 6.795676 10.348910 13.548196 7.315949 8.810275 31 C 8.223335 11.741039 14.810927 8.540899 10.043674 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341915 3.897981 7.469360 2.612435 2.077573 34 H 3.490571 2.316417 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219422 37 H 3.803959 4.607047 7.098176 3.867519 5.975321 38 H 5.274531 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950934 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238468 6.766763 44 H 8.093220 6.449543 7.221756 4.647962 3.142443 45 H 4.454132 8.719422 12.727621 7.093169 7.995641 46 H 4.932210 7.475990 10.218717 4.019426 6.054092 47 H 6.799630 10.878264 14.591817 8.554931 9.662097 48 H 7.142310 9.930980 12.481855 6.263179 8.147684 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674202 12.650143 0.000000 10 C 3.247226 3.008717 4.535006 10.416176 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444373 1.555467 13 C 4.697322 3.474569 4.468205 11.870332 1.542534 14 C 3.052489 5.432120 7.084475 10.150868 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967193 2.584977 17 C 5.535668 3.760230 4.791144 12.277041 2.560811 18 C 1.384932 6.019298 7.781832 6.883250 4.474003 19 C 6.878146 5.297678 5.323387 14.271501 3.879441 20 C 6.873238 4.794413 5.348046 13.637166 3.858662 21 C 6.064826 2.209483 1.327574 12.258995 3.632192 22 C 2.321093 6.534612 8.004314 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552645 4.346410 24 C 2.463842 6.714886 8.607156 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695083 4.164699 26 C 3.757855 7.888476 9.665882 4.843251 6.870242 27 C 2.842628 6.515060 8.589625 4.844805 5.639254 28 C 4.895244 8.738322 10.580282 3.518583 7.969277 29 C 4.230824 7.516233 9.603053 3.519604 6.931624 30 C 5.091923 8.578064 10.557868 2.596063 8.003275 31 C 6.489617 9.704174 11.686763 1.164350 9.321734 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957923 2.747693 4.170651 9.466818 2.167435 34 H 4.075262 3.319155 3.931936 11.134898 2.198860 35 H 2.833048 5.338358 7.228896 9.375883 2.851616 36 H 4.089923 5.568706 7.053261 11.119657 2.787020 37 H 3.282592 6.432908 8.040892 10.195364 3.518846 38 H 3.801314 1.947134 4.085216 9.735274 1.947685 39 H 5.317697 3.599024 5.011925 11.585567 2.724557 40 H 7.604724 6.132478 5.880424 15.105302 4.740463 41 H 7.619025 5.367095 5.931103 14.054795 4.728656 42 H 6.418989 3.239036 2.154567 12.872209 4.037363 43 H 3.364248 7.402626 8.756321 7.762801 5.882145 44 H 7.112238 2.106055 2.154156 11.845705 5.001516 45 H 4.120755 8.301570 9.920987 5.643160 7.162983 46 H 2.462678 5.782307 7.942736 5.661710 4.860364 47 H 5.860904 9.682856 11.445829 3.501049 8.947070 48 H 4.858205 7.650134 9.798742 3.502963 7.255013 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658442 4.951854 18 C 3.694515 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638762 6.242209 4.770084 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591963 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730866 8.383479 6.644468 4.749358 27 C 5.242611 5.839976 7.099695 5.413419 4.136186 28 C 7.390583 7.856045 9.488040 7.724266 5.998894 29 C 6.607683 7.104810 8.370361 6.689987 5.524623 30 C 7.574717 8.026863 9.489835 7.751242 6.330706 31 C 8.951730 9.348246 10.790283 9.061108 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384856 6.909172 8.651812 6.950475 4.881174 46 H 4.590375 5.244141 6.256780 4.654034 3.728597 47 H 8.329749 8.756547 10.470767 8.698823 6.895258 48 H 7.068123 7.532716 8.616771 7.017754 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221419 25 C 4.972002 4.410594 7.279358 5.656805 5.155040 26 C 9.167896 9.211535 2.517488 10.536946 10.579184 27 C 8.153775 7.632904 2.490905 9.461266 9.008458 28 C 10.364845 10.207634 3.789930 11.727267 11.589187 29 C 9.476035 8.802703 3.773090 10.767129 10.168905 30 C 10.511089 10.032136 4.287209 11.839921 11.410733 31 C 11.858171 11.251390 5.718907 13.173077 12.621008 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128504 5.593716 5.021159 36 H 3.373486 3.036139 5.372131 4.159164 3.877711 37 H 4.551153 4.660703 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401917 43 H 7.622852 8.392991 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291764 9.602753 2.749721 10.662287 10.943908 46 H 7.394412 6.676381 2.679860 8.657701 8.040717 47 H 11.294673 11.236337 4.664059 12.665499 12.616459 48 H 9.813415 8.882838 4.639856 11.050947 10.217109 21 22 23 24 25 21 C 0.000000 22 C 6.939881 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829237 2.544865 9.850677 0.000000 25 C 2.098493 7.726481 5.711972 7.948387 0.000000 26 C 8.877231 3.035534 11.155171 1.407115 9.067949 27 C 7.977307 3.786962 9.813484 1.406565 7.738745 28 C 9.904042 4.421827 12.262285 2.431996 9.878288 29 C 9.103177 4.971236 11.050358 2.432367 8.668813 30 C 10.013338 5.234325 12.222431 2.813037 9.702567 31 C 11.233136 6.642327 13.495420 4.244750 10.769633 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666769 3.883867 34 H 2.655749 4.670654 5.116851 6.078344 4.152483 35 H 6.452473 4.889326 5.753958 4.937973 6.579965 36 H 6.207438 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384819 7.646226 38 H 3.704292 5.724643 5.156101 5.649564 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339572 40 H 5.104226 8.546828 2.165152 10.016716 6.404863 41 H 5.822754 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009634 5.209698 8.222028 3.157344 43 H 7.687296 1.079842 9.870391 2.952233 8.541921 44 H 3.143247 8.543547 6.314245 8.509137 1.081153 45 H 9.040886 2.737801 11.398057 2.167582 9.458991 46 H 7.373271 4.053386 8.911915 2.150086 7.028989 47 H 10.757178 5.080141 13.251018 3.414197 10.791317 48 H 9.418583 5.912397 11.202687 3.414756 8.755674 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751470 4.969808 6.850370 6.206414 7.053703 34 H 7.111169 6.530286 8.327109 7.835494 8.654850 35 H 6.278463 4.732875 7.223813 5.923430 7.078357 36 H 7.726433 6.404384 8.791219 7.649937 8.764960 37 H 6.548041 5.585602 7.652540 6.843514 7.788477 38 H 6.978016 5.294859 7.828812 6.367287 7.569187 39 H 8.874045 7.086650 9.762546 8.163964 9.453055 40 H 11.187061 10.279560 12.426387 11.612941 12.629382 41 H 11.281851 9.556411 12.219913 10.639966 11.934470 42 H 9.202256 8.531723 10.309945 9.714296 10.550339 43 H 2.925391 4.330669 4.264608 5.333168 5.312874 44 H 9.625804 8.149192 10.322756 8.955436 10.020522 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370988 3.258469 0.000000 34 H 10.015310 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285345 4.772423 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102886 2.479090 4.868258 4.902487 1.773788 38 H 8.734727 4.050846 2.617917 3.475170 3.509057 39 H 10.603441 4.332201 4.555524 4.593097 3.573695 40 H 13.989381 4.506359 6.160430 4.656748 6.460749 41 H 13.082467 5.818784 6.625670 6.125802 5.584098 42 H 11.816744 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728049 5.461436 5.941632 44 H 10.988757 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864842 5.947550 7.128854 6.743536 46 H 4.604688 5.593553 4.493737 6.030709 3.873543 47 H 2.681454 8.978768 7.732698 9.162560 8.243647 48 H 2.681888 8.068781 6.699091 8.357955 6.136614 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437530 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583464 6.725470 8.406026 9.388542 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036316 6.761483 7.502187 9.376750 11.223384 46 H 5.574431 4.970733 4.392854 6.073552 9.528886 47 H 9.776796 8.567539 8.855668 10.818039 13.326409 48 H 7.894976 7.254301 6.452358 8.137879 11.955053 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685642 0.000000 44 H 5.905000 4.173174 9.360457 0.000000 45 H 11.717498 9.243635 2.261383 10.099085 0.000000 46 H 8.541882 7.991227 4.803781 7.415851 4.302299 47 H 13.269028 11.115821 4.711872 11.241929 2.453860 48 H 10.584778 10.119043 6.354710 8.923336 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377301811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3460 3165. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1352 327. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000705 -0.000002649 -0.000001968 2 9 0.000000409 -0.000002386 -0.000000515 3 9 -0.000000041 0.000000573 -0.000000090 4 8 -0.000000266 0.000001293 0.000000519 5 7 0.000000048 -0.000000950 0.000002212 6 7 0.000000219 -0.000000018 -0.000001375 7 7 -0.000000654 0.000000008 0.000003782 8 7 -0.000000617 -0.000000886 0.000004615 9 7 -0.000000325 0.000002927 -0.000000075 10 6 0.000000004 -0.000000003 0.000000146 11 6 0.000000211 -0.000000396 -0.000001526 12 6 -0.000000090 -0.000001073 0.000001185 13 6 0.000000035 0.000000089 -0.000000023 14 6 0.000000191 0.000000858 -0.000002534 15 6 0.000000181 -0.000000954 -0.000001354 16 6 0.000000146 -0.000001042 -0.000000373 17 6 -0.000000283 0.000001422 0.000000307 18 6 0.000000293 -0.000000869 -0.000001093 19 6 0.000000111 -0.000000932 -0.000000385 20 6 -0.000000252 0.000001593 0.000000338 21 6 0.000000059 -0.000002250 0.000003486 22 6 0.000000461 -0.000002239 -0.000001753 23 6 -0.000000001 0.000000442 -0.000000107 24 6 0.000000073 -0.000000026 -0.000001127 25 6 -0.000000381 -0.000000114 0.000004458 26 6 0.000000379 -0.000000663 -0.000001230 27 6 -0.000000060 0.000001447 -0.000000728 28 6 0.000000159 0.000000142 -0.000001197 29 6 -0.000000090 0.000002162 -0.000000264 30 6 -0.000000069 0.000001516 -0.000000554 31 6 -0.000000548 0.000002189 -0.000000149 32 1 0.000000404 -0.000001330 -0.000001842 33 1 -0.000000010 -0.000001350 0.000001255 34 1 0.000000229 -0.000002357 0.000000820 35 1 0.000000039 0.000001814 -0.000002195 36 1 0.000000151 0.000001210 -0.000002566 37 1 0.000000373 0.000000575 -0.000003614 38 1 -0.000000347 0.000001269 0.000001559 39 1 -0.000000388 0.000002335 0.000000588 40 1 0.000000325 -0.000001849 -0.000000613 41 1 -0.000000404 0.000002641 0.000000523 42 1 -0.000000071 -0.000002953 0.000003232 43 1 0.000000602 -0.000003030 -0.000001943 44 1 -0.000000806 0.000000894 0.000005382 45 1 0.000000421 -0.000001795 -0.000001613 46 1 -0.000000220 0.000001914 -0.000000470 47 1 0.000000152 -0.000000459 -0.000001163 48 1 -0.000000461 0.000003262 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005382 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000055 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 57 DE= -2.46D-11 DEPred=-1.29D-12 R= 1.91D+01 Trust test= 1.91D+01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00238 0.00334 0.00352 0.00540 Eigenvalues --- 0.00734 0.00967 0.01333 0.01446 0.01487 Eigenvalues --- 0.01744 0.01799 0.01900 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02120 0.02130 Eigenvalues --- 0.02138 0.02150 0.02162 0.02179 0.02192 Eigenvalues --- 0.02201 0.02228 0.02235 0.02272 0.02394 Eigenvalues --- 0.02447 0.02552 0.02963 0.03777 0.04504 Eigenvalues --- 0.04780 0.04916 0.05401 0.05514 0.05619 Eigenvalues --- 0.05671 0.05835 0.05950 0.06566 0.07257 Eigenvalues --- 0.07958 0.08215 0.08304 0.09426 0.12623 Eigenvalues --- 0.13920 0.15125 0.15584 0.15975 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16018 Eigenvalues --- 0.16061 0.16079 0.16134 0.16225 0.17079 Eigenvalues --- 0.18128 0.18878 0.19544 0.20048 0.21977 Eigenvalues --- 0.22386 0.22731 0.23068 0.23853 0.23962 Eigenvalues --- 0.24034 0.24409 0.24894 0.24956 0.25033 Eigenvalues --- 0.25176 0.25466 0.25764 0.25973 0.26350 Eigenvalues --- 0.26795 0.28473 0.28755 0.29401 0.30589 Eigenvalues --- 0.31436 0.31770 0.32836 0.34371 0.34432 Eigenvalues --- 0.34554 0.34647 0.34724 0.34816 0.35045 Eigenvalues --- 0.35209 0.35436 0.35477 0.35492 0.35534 Eigenvalues --- 0.35628 0.35676 0.35699 0.35997 0.36066 Eigenvalues --- 0.36172 0.40760 0.41271 0.41527 0.41753 Eigenvalues --- 0.41948 0.42828 0.44140 0.44480 0.45095 Eigenvalues --- 0.45670 0.46146 0.46463 0.46817 0.47137 Eigenvalues --- 0.47214 0.48214 0.49207 0.49492 0.50391 Eigenvalues --- 0.51274 0.52953 0.53862 0.55014 0.59487 Eigenvalues --- 0.62031 0.64306 1.25425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.61429561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.31655 0.68345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 -0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 -0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 -0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 -0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 -0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 -0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 -0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 -0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 -0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 -0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 -0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 -0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 -0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 0.00000 1.96313 A7 1.79258 0.00000 -0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 -0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 -0.00000 0.00000 0.00000 1.90413 A11 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 0.00000 1.90979 A14 1.92837 0.00000 -0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 -0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 -0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 -0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 -0.00000 0.00000 0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 -0.00000 0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 -0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 -0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 -0.00000 0.00000 2.08119 A40 2.04048 -0.00000 -0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 -0.00000 0.00000 0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 0.00000 -0.00000 0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 -0.00000 0.00000 0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 -0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 -0.00000 -0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 -0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 -0.00000 0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 0.00000 -0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 -0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 -0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 -0.00000 0.00000 0.00000 2.12309 A68 2.15669 -0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 0.00000 2.10064 A71 2.07131 0.00000 -0.00000 0.00000 -0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 0.00000 2.11115 A73 2.07465 -0.00000 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0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.587312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785101 2.573015 2 9 0 -3.575944 -1.125951 1.748583 3 9 0 -7.051386 -1.125029 -1.411085 4 8 0 -0.882149 0.266437 -1.285301 5 7 0 -2.115589 2.064145 0.705494 6 7 0 1.549895 -1.023392 0.242609 7 7 0 -1.794343 2.768366 -0.416004 8 7 0 -3.442150 3.817351 0.726050 9 7 0 8.661455 1.011312 -1.651983 10 6 0 -1.571929 -0.220247 -0.149368 11 6 0 -0.893978 -1.578997 0.258532 12 6 0 -1.436425 0.809748 1.008312 13 6 0 -3.058003 -0.467619 -0.480733 14 6 0 -0.817067 -2.549937 -0.934181 15 6 0 0.478253 -1.405636 0.870545 16 6 0 -3.986881 -0.904011 0.469164 17 6 0 -3.548265 -0.266488 -1.777161 18 6 0 2.663828 -0.995033 1.065036 19 6 0 -5.327198 -1.132321 0.191434 20 6 0 -4.886035 -0.481844 -2.108331 21 6 0 -3.098637 2.706284 1.366348 22 6 0 2.423531 -1.376951 2.363748 23 6 0 -5.753535 -0.911339 -1.112614 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620980 3.804829 -0.356648 26 6 0 5.141467 -0.594456 1.261482 27 6 0 4.024920 -0.131223 -0.833876 28 6 0 6.350353 -0.188775 0.714243 29 6 0 5.229246 0.276395 -1.392261 30 6 0 6.403533 0.251204 -0.620688 31 6 0 7.648661 0.670280 -1.189753 32 1 0 -1.535274 -2.019415 1.026512 33 1 0 -0.376972 1.023144 1.163578 34 1 0 -1.864327 0.423988 1.932566 35 1 0 -0.165979 -2.147810 -1.711264 36 1 0 -1.809389 -2.719935 -1.358771 37 1 0 -0.415363 -3.512144 -0.605495 38 1 0 -1.066908 1.224723 -1.353731 39 1 0 -2.850960 0.060746 -2.538580 40 1 0 -6.007418 -1.468682 0.964113 41 1 0 -5.253121 -0.322712 -3.115597 42 1 0 -3.519732 2.338877 2.291379 43 1 0 3.112714 -1.438321 3.192794 44 1 0 -2.623617 4.572572 -1.117867 45 1 0 5.124522 -0.935506 2.290765 46 1 0 3.116997 -0.112127 -1.424295 47 1 0 7.255035 -0.211811 1.311681 48 1 0 5.267172 0.615150 -2.421821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463825 0.000000 3 F 8.794691 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155651 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343473 8.759399 3.148493 4.814865 7 N 6.016605 4.798462 6.617039 2.801325 1.362676 8 N 7.243453 5.049723 6.482364 4.817481 2.198617 9 N 9.385264 12.879661 15.859235 9.579648 11.082005 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743190 2.978670 6.412849 2.421378 1.458243 13 C 5.064396 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157606 7.872740 3.048639 4.335279 16 C 5.267599 1.361999 3.602135 3.753326 3.516750 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026637 4.437268 5.686006 19 C 6.570212 2.343426 2.353921 4.888326 4.560272 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043806 3.880715 6.165819 4.230475 1.347388 22 C 1.724365 6.036151 10.202298 5.190742 5.932500 23 C 7.535929 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657022 11.188020 5.226918 6.624419 25 C 7.160304 5.445782 6.711471 4.050450 2.100844 26 C 4.724800 8.747171 12.493590 6.596301 7.748686 27 C 4.999352 8.088987 11.135771 4.943809 6.700385 28 C 6.102536 10.023947 13.601478 7.517611 8.760588 29 C 6.319481 9.453192 12.360351 6.112339 7.844950 30 C 6.795676 10.348911 13.548195 7.315949 8.810276 31 C 8.223335 11.741040 14.810925 8.540898 10.043675 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341913 3.897981 7.469360 2.612435 2.077573 34 H 3.490571 2.316418 6.362786 3.368110 2.063723 35 H 4.398457 4.964131 6.967425 2.554004 5.232807 36 H 4.789700 3.913714 5.479507 3.127873 5.219423 37 H 3.803960 4.607046 7.098176 3.867519 5.975321 38 H 5.274530 4.630905 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964485 2.577775 2.617161 5.859939 5.262517 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950935 3.507537 6.178954 4.903519 2.135913 43 H 2.456338 6.849924 11.162562 6.238467 6.766763 44 H 8.093218 6.449545 7.221757 4.647961 3.142443 45 H 4.454133 8.719423 12.727621 7.093166 7.995636 46 H 4.932210 7.475992 10.218717 4.019428 6.054100 47 H 6.799630 10.878264 14.591816 8.554928 9.662093 48 H 7.142310 9.930982 12.481855 6.263181 8.147690 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674202 12.650144 0.000000 10 C 3.247226 3.008716 4.535006 10.416177 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444375 1.555467 13 C 4.697322 3.474569 4.468206 11.870331 1.542534 14 C 3.052488 5.432120 7.084475 10.150867 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759619 12.967194 2.584977 17 C 5.535667 3.760230 4.791144 12.277040 2.560811 18 C 1.384932 6.019297 7.781832 6.883250 4.474003 19 C 6.878146 5.297679 5.323389 14.271501 3.879441 20 C 6.873238 4.794413 5.348046 13.637165 3.858662 21 C 6.064827 2.209483 1.327574 12.258997 3.632192 22 C 2.321093 6.534611 8.004314 7.793689 4.859775 23 C 7.428949 5.449835 5.575275 14.552644 4.346410 24 C 2.463842 6.714885 8.607156 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695082 4.164698 26 C 3.757855 7.888472 9.665878 4.843251 6.870241 27 C 2.842628 6.515064 8.589630 4.844805 5.639255 28 C 4.895244 8.738319 10.580279 3.518583 7.969276 29 C 4.230824 7.516236 9.603058 3.519604 6.931625 30 C 5.091923 8.578064 10.557868 2.596063 8.003275 31 C 6.489617 9.704174 11.686764 1.164350 9.321734 32 H 3.335391 5.007076 6.147706 10.969636 2.149660 33 H 2.957924 2.747693 4.170652 9.466820 2.167434 34 H 4.075264 3.319155 3.931936 11.134901 2.198860 35 H 2.833048 5.338357 7.228896 9.375882 2.851616 36 H 4.089922 5.568706 7.053261 11.119656 2.787020 37 H 3.282591 6.432907 8.040892 10.195362 3.518846 38 H 3.801313 1.947133 4.085215 9.735273 1.947685 39 H 5.317696 3.599024 5.011925 11.585565 2.724557 40 H 7.604725 6.132479 5.880426 15.105302 4.740463 41 H 7.619024 5.367095 5.931103 14.054793 4.728656 42 H 6.418990 3.239036 2.154567 12.872212 4.037363 43 H 3.364248 7.402625 8.756321 7.762802 5.882145 44 H 7.112237 2.106055 2.154156 11.845704 5.001516 45 H 4.120755 8.301564 9.920980 5.643160 7.162981 46 H 2.462677 5.782314 7.942745 5.661710 4.860366 47 H 5.860904 9.682851 11.445824 3.501049 8.947068 48 H 4.858205 7.650140 9.798749 3.502963 7.255015 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837469 4.511114 17 C 3.593322 3.657460 1.400548 3.658442 4.951854 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638762 6.242209 4.770084 2.452465 23 C 5.093241 5.108612 2.803936 5.204379 6.558387 24 C 4.961558 5.591965 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196920 6.730865 8.383478 6.644469 4.749359 27 C 5.242611 5.839980 7.099696 5.413417 4.136186 28 C 7.390583 7.856044 9.488039 7.724266 5.998895 29 C 6.607683 7.104814 8.370361 6.689985 5.524623 30 C 7.574717 8.026864 9.489835 7.751241 6.330706 31 C 8.951730 9.348247 10.790282 9.061108 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156437 35 H 2.175690 4.213939 3.563853 1.090633 2.762535 36 H 2.180685 4.266246 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135834 2.885250 3.971677 6.450515 5.658978 43 H 4.968225 5.524531 7.246711 5.806100 3.512021 44 H 6.536661 4.482065 5.098840 7.350341 7.022418 45 H 6.384856 6.909169 8.651811 6.950478 4.881174 46 H 4.590375 5.244148 6.256782 4.654030 3.728596 47 H 8.329750 8.756545 10.470766 8.698825 6.895259 48 H 7.068122 7.532722 8.616772 7.017750 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824676 4.349849 6.855402 4.591492 5.043050 22 C 6.701231 7.351367 1.374866 8.053110 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850348 1.474339 9.307500 9.221419 25 C 4.972004 4.410594 7.279358 5.656807 5.155040 26 C 9.167896 9.211534 2.517488 10.536946 10.579183 27 C 8.153776 7.632904 2.490905 9.461267 9.008457 28 C 10.364845 10.207633 3.789930 11.727267 11.589186 29 C 9.476036 8.802703 3.773090 10.767129 10.168904 30 C 10.511089 10.032135 4.287209 11.839921 11.410732 31 C 11.858171 11.251389 5.718907 13.173077 12.621006 32 H 2.750480 3.871106 4.322418 3.982835 4.839315 33 H 4.150611 4.513114 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823941 4.176735 5.126413 35 H 4.571716 3.870862 4.128504 5.593715 5.021158 36 H 3.373485 3.036140 5.372131 4.159163 3.877711 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047307 2.925771 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671851 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978184 3.405497 1.083817 42 H 3.749002 4.831331 7.131289 4.441387 5.401917 43 H 7.622853 8.392991 2.219315 8.962919 9.643483 44 H 5.862603 4.970528 7.982504 6.447436 5.625539 45 H 9.291764 9.602752 2.749722 10.662287 10.943907 46 H 7.394413 6.676381 2.679860 8.657702 8.040717 47 H 11.294673 11.236335 4.664060 12.665499 12.616457 48 H 9.813416 8.882838 4.639856 11.050947 10.217108 21 22 23 24 25 21 C 0.000000 22 C 6.939881 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829238 2.544865 9.850677 0.000000 25 C 2.098493 7.726479 5.711973 7.948387 0.000000 26 C 8.877228 3.035534 11.155170 1.407115 9.067945 27 C 7.977311 3.786963 9.813484 1.406565 7.738749 28 C 9.904040 4.421828 12.262284 2.431996 9.878284 29 C 9.103182 4.971237 11.050358 2.432367 8.668817 30 C 10.013339 5.234326 12.222431 2.813037 9.702567 31 C 11.233138 6.642327 13.495419 4.244750 10.769633 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666771 3.883867 34 H 2.655749 4.670655 5.116851 6.078346 4.152483 35 H 6.452473 4.889326 5.753957 4.937972 6.579964 36 H 6.207439 5.794684 4.346022 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384818 7.646225 38 H 3.704292 5.724642 5.156101 5.649563 3.172737 39 H 4.723206 7.343027 3.376873 7.483334 4.339571 40 H 5.104228 8.546829 2.165152 10.016717 6.404865 41 H 5.822753 9.490291 2.146821 9.898793 5.619303 42 H 1.080737 7.009635 5.209698 8.222030 3.157344 43 H 7.687297 1.079842 9.870391 2.952233 8.541920 44 H 3.143247 8.543546 6.314246 8.509136 1.081153 45 H 9.040880 2.737801 11.398057 2.167582 9.458983 46 H 7.373279 4.053387 8.911916 2.150086 7.028997 47 H 10.757174 5.080141 13.251017 3.414197 10.791311 48 H 9.418590 5.912397 11.202687 3.414756 8.755680 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751468 4.969813 6.850369 6.206419 7.053705 34 H 7.111169 6.530290 8.327109 7.835498 8.654852 35 H 6.278465 4.732872 7.223814 5.923428 7.078356 36 H 7.726434 6.404382 8.791219 7.649934 8.764960 37 H 6.548043 5.585598 7.652542 6.843511 7.788476 38 H 6.978013 5.294861 7.828809 6.367289 7.569186 39 H 8.874043 7.086649 9.762544 8.163963 9.453054 40 H 11.187061 10.279561 12.426387 11.612942 12.629383 41 H 11.281849 9.556410 12.219911 10.639964 11.934468 42 H 9.202255 8.531728 10.309944 9.714301 10.550341 43 H 2.925391 4.330670 4.264608 5.333169 5.312874 44 H 9.625799 8.149195 10.322751 8.955439 10.020521 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258468 0.000000 34 H 10.015312 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285346 4.772424 0.000000 36 H 10.048723 2.501088 4.735473 4.551942 1.775492 37 H 9.102885 2.479090 4.868258 4.902487 1.773788 38 H 8.734726 4.050846 2.617917 3.475170 3.509057 39 H 10.603439 4.332202 4.555524 4.593097 3.573694 40 H 13.989382 4.506359 6.160430 4.656749 6.460748 41 H 13.082465 5.818785 6.625669 6.125801 5.584097 42 H 11.816747 4.953047 3.588875 2.556544 6.884706 43 H 6.650394 5.160837 4.728048 5.461438 5.941633 44 H 10.988756 7.016918 4.780255 5.205038 7.180226 45 H 4.589535 6.864843 5.947546 7.128852 6.743539 46 H 4.604688 5.593552 4.493746 6.030715 3.873538 47 H 2.681454 8.978768 7.732696 9.162559 8.243649 48 H 2.681888 8.068780 6.699098 8.357961 6.136610 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736506 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737903 43 H 6.825422 5.583464 6.725469 8.406025 9.388544 44 H 7.341775 8.396520 3.699604 4.735682 7.230595 45 H 8.036319 6.761487 7.502183 9.376748 11.223385 46 H 5.574427 4.970726 4.392859 6.073552 9.528887 47 H 9.776798 8.567541 8.855664 10.818037 13.326409 48 H 7.894972 7.254295 6.452362 8.137879 11.955053 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685643 0.000000 44 H 5.905000 4.173174 9.360456 0.000000 45 H 11.717497 9.243630 2.261382 10.099077 0.000000 46 H 8.541881 7.991235 4.803782 7.415859 4.302299 47 H 13.269026 11.115818 4.711872 11.241921 2.453859 48 H 10.584776 10.119050 6.354710 8.923343 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376866496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000584 -0.000002683 -0.000001918 2 9 0.000000399 -0.000002370 -0.000000578 3 9 -0.000000055 0.000000570 -0.000000098 4 8 -0.000000235 0.000001237 0.000000499 5 7 -0.000000160 -0.000001045 0.000002586 6 7 0.000000188 -0.000000061 -0.000001219 7 7 -0.000000424 0.000000188 0.000003319 8 7 -0.000000368 -0.000001270 0.000004660 9 7 -0.000000455 0.000002887 -0.000000015 10 6 0.000000020 -0.000000068 0.000000085 11 6 0.000000232 -0.000000400 -0.000001476 12 6 0.000000018 -0.000001289 0.000001170 13 6 0.000000001 0.000000111 0.000000030 14 6 0.000000199 0.000000876 -0.000002535 15 6 0.000000319 -0.000000897 -0.000001465 16 6 0.000000146 -0.000001048 -0.000000304 17 6 -0.000000250 0.000001428 0.000000296 18 6 0.000000273 -0.000000806 -0.000001357 19 6 0.000000161 -0.000000925 -0.000000360 20 6 -0.000000258 0.000001600 0.000000294 21 6 -0.000000218 -0.000001878 0.000003492 22 6 0.000000508 -0.000002230 -0.000001755 23 6 -0.000000041 0.000000426 -0.000000069 24 6 0.000000129 -0.000000026 -0.000001084 25 6 -0.000000613 0.000000045 0.000004610 26 6 0.000000195 -0.000000707 -0.000001277 27 6 -0.000000150 0.000001405 -0.000000581 28 6 0.000000094 0.000000002 -0.000000870 29 6 -0.000000386 0.000002177 -0.000000411 30 6 -0.000000203 0.000001479 -0.000000511 31 6 0.000000036 0.000002381 -0.000000415 32 1 0.000000402 -0.000001324 -0.000001846 33 1 0.000000031 -0.000001313 0.000001258 34 1 0.000000203 -0.000002349 0.000000824 35 1 0.000000028 0.000001807 -0.000002180 36 1 0.000000153 0.000001209 -0.000002566 37 1 0.000000366 0.000000585 -0.000003615 38 1 -0.000000369 0.000001309 0.000001584 39 1 -0.000000371 0.000002339 0.000000574 40 1 0.000000327 -0.000001846 -0.000000619 41 1 -0.000000412 0.000002641 0.000000504 42 1 0.000000010 -0.000002941 0.000003114 43 1 0.000000640 -0.000003034 -0.000001890 44 1 -0.000000772 0.000000827 0.000005399 45 1 0.000000446 -0.000001801 -0.000001649 46 1 -0.000000184 0.000001937 -0.000000460 47 1 0.000000240 -0.000000464 -0.000001160 48 1 -0.000000423 0.000003306 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005399 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000025 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 58 DE= 5.14D-11 DEPred=-2.59D-12 R=-1.99D+01 Trust test=-1.99D+01 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00240 0.00333 0.00375 0.00528 Eigenvalues --- 0.00731 0.00966 0.01329 0.01431 0.01482 Eigenvalues --- 0.01745 0.01797 0.01892 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02113 0.02121 0.02130 Eigenvalues --- 0.02136 0.02150 0.02162 0.02176 0.02192 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02394 Eigenvalues --- 0.02447 0.02560 0.02958 0.03777 0.04601 Eigenvalues --- 0.04770 0.04908 0.05393 0.05513 0.05618 Eigenvalues --- 0.05661 0.05842 0.05930 0.06560 0.07256 Eigenvalues --- 0.07970 0.08195 0.08305 0.09420 0.12604 Eigenvalues --- 0.13934 0.15120 0.15535 0.15968 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16008 0.16022 Eigenvalues --- 0.16047 0.16080 0.16130 0.16225 0.17061 Eigenvalues --- 0.18126 0.18874 0.19600 0.20170 0.21976 Eigenvalues --- 0.22387 0.22723 0.23022 0.23849 0.23955 Eigenvalues --- 0.24051 0.24411 0.24875 0.24935 0.25007 Eigenvalues --- 0.25172 0.25463 0.25761 0.25966 0.26347 Eigenvalues --- 0.26750 0.28470 0.28791 0.29445 0.30652 Eigenvalues --- 0.31474 0.31794 0.33046 0.34426 0.34436 Eigenvalues --- 0.34554 0.34652 0.34724 0.34841 0.35043 Eigenvalues --- 0.35195 0.35436 0.35467 0.35491 0.35534 Eigenvalues --- 0.35630 0.35682 0.35698 0.35984 0.36069 Eigenvalues --- 0.36154 0.40860 0.41290 0.41471 0.41746 Eigenvalues --- 0.41926 0.42816 0.44111 0.44500 0.45150 Eigenvalues --- 0.45681 0.46138 0.46417 0.46798 0.47148 Eigenvalues --- 0.47184 0.48186 0.49265 0.49493 0.50688 Eigenvalues --- 0.51284 0.52943 0.53787 0.55020 0.59521 Eigenvalues --- 0.62133 0.64130 1.25470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.10692077D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.44086938D-04 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 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 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1.87647 A3 2.10094 0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 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D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-3.392366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785097 2.573021 2 9 0 -3.575945 -1.125941 1.748587 3 9 0 -7.051386 -1.125034 -1.411082 4 8 0 -0.882148 0.266430 -1.285303 5 7 0 -2.115588 2.064147 0.705484 6 7 0 1.549894 -1.023392 0.242613 7 7 0 -1.794342 2.768363 -0.416018 8 7 0 -3.442147 3.817354 0.726032 9 7 0 8.661451 1.011324 -1.651980 10 6 0 -1.571929 -0.220249 -0.149368 11 6 0 -0.893979 -1.578997 0.258539 12 6 0 -1.436424 0.809752 1.008308 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817068 -2.549943 -0.934170 15 6 0 0.478253 -1.405635 0.870551 16 6 0 -3.986881 -0.904007 0.469167 17 6 0 -3.548264 -0.266498 -1.777161 18 6 0 2.663828 -0.995033 1.065039 19 6 0 -5.327198 -1.132319 0.191437 20 6 0 -4.886034 -0.481855 -2.108331 21 6 0 -3.098635 2.706290 1.366336 22 6 0 2.423532 -1.376950 2.363751 23 6 0 -5.753535 -0.911344 -1.112612 24 6 0 3.958284 -0.571921 0.500206 25 6 0 -2.620977 3.804827 -0.356665 26 6 0 5.141475 -0.594500 1.261469 27 6 0 4.024910 -0.131177 -0.833859 28 6 0 6.350360 -0.188817 0.714230 29 6 0 5.229235 0.276444 -1.392244 30 6 0 6.403530 0.251210 -0.620685 31 6 0 7.648658 0.670289 -1.189750 32 1 0 -1.535275 -2.019411 1.026520 33 1 0 -0.376971 1.023148 1.163572 34 1 0 -1.864326 0.423995 1.932563 35 1 0 -0.165980 -2.147820 -1.711255 36 1 0 -1.809390 -2.719942 -1.358760 37 1 0 -0.415365 -3.512149 -0.605480 38 1 0 -1.066907 1.224715 -1.353737 39 1 0 -2.850958 0.060732 -2.538582 40 1 0 -6.007419 -1.468675 0.964118 41 1 0 -5.253119 -0.322728 -3.115598 42 1 0 -3.519730 2.338888 2.291369 43 1 0 3.112716 -1.438315 3.192798 44 1 0 -2.623614 4.572567 -1.117888 45 1 0 5.124537 -0.935591 2.290738 46 1 0 3.116980 -0.112048 -1.424267 47 1 0 7.255049 -0.211888 1.311656 48 1 0 5.267154 0.615236 -2.421793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463828 0.000000 3 F 8.794693 4.697042 0.000000 4 O 4.668652 4.289491 6.325463 0.000000 5 N 5.155656 3.660241 6.246025 2.952354 0.000000 6 N 2.575441 5.343473 8.759398 3.148492 4.814863 7 N 6.016609 4.798461 6.617039 2.801325 1.362676 8 N 7.243458 5.049721 6.482366 4.817482 2.198617 9 N 9.385264 12.879659 15.859233 9.579645 11.081996 10 C 3.912038 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101362 6.395887 2.406074 3.868409 12 C 3.743194 2.978669 6.412850 2.421378 1.458243 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412841 2.838924 5.066009 15 C 1.767061 4.157607 7.872740 3.048639 4.335279 16 C 5.267601 1.361999 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762989 3.694319 18 C 2.553012 6.278466 10.026637 4.437267 5.686007 19 C 6.570214 2.343426 2.353921 4.888326 4.560271 20 C 7.450217 4.123955 2.364018 4.155528 4.698410 21 C 6.043811 3.880713 6.165820 4.230475 1.347388 22 C 1.724365 6.036154 10.202298 5.190743 5.932504 23 C 7.535930 3.602001 1.348764 5.014717 5.039214 24 C 3.998642 7.657022 11.188019 5.226916 6.624418 25 C 7.160309 5.445780 6.711471 4.050450 2.100844 26 C 4.724799 8.747178 12.493592 6.596308 7.748709 27 C 4.999351 8.088979 11.135765 4.943795 6.700354 28 C 6.102536 10.023953 13.601479 7.517616 8.760605 29 C 6.319480 9.453184 12.360345 6.112327 7.844920 30 C 6.795676 10.348909 13.548193 7.315946 8.810269 31 C 8.223335 11.741038 14.810923 8.540895 10.043667 32 H 2.778627 2.341795 6.096662 3.316048 4.137061 33 H 3.341918 3.897981 7.469360 2.612435 2.077573 34 H 3.490576 2.316417 6.362786 3.368110 2.063723 35 H 4.398456 4.964132 6.967424 2.554004 5.232807 36 H 4.789699 3.913715 5.479506 3.127873 5.219422 37 H 3.803956 4.607047 7.098174 3.867519 5.975321 38 H 5.274532 4.630904 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507869 2.342911 3.883092 40 H 6.964487 2.577775 2.617161 5.859939 5.262516 41 H 8.406664 5.207530 2.604387 4.775194 5.490168 42 H 5.950940 3.507536 6.178956 4.903519 2.135913 43 H 2.456338 6.849927 11.162563 6.238468 6.766767 44 H 8.093223 6.449543 7.221758 4.647961 3.142443 45 H 4.454132 8.719435 12.727626 7.093180 7.995678 46 H 4.932210 7.475977 10.218707 4.019401 6.054043 47 H 6.799630 10.878274 14.591820 8.554938 9.662123 48 H 7.142310 9.930970 12.481846 6.263161 8.147642 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674192 12.650131 0.000000 10 C 3.247224 3.008716 4.535007 10.416173 0.000000 11 C 2.506285 4.490570 5.986011 10.082960 1.572323 12 C 3.586754 2.448054 3.626056 10.444368 1.555467 13 C 4.697321 3.474568 4.468206 11.870328 1.542534 14 C 3.052489 5.432120 7.084475 10.150872 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542694 4.367732 4.759619 12.967191 2.584977 17 C 5.535666 3.760230 4.791147 12.277037 2.560811 18 C 1.384932 6.019298 7.781833 6.883250 4.474003 19 C 6.878145 5.297678 5.323389 14.271499 3.879441 20 C 6.873236 4.794414 5.348049 13.637162 3.858662 21 C 6.064825 2.209483 1.327574 12.258986 3.632192 22 C 2.321093 6.534615 8.004318 7.793688 4.859777 23 C 7.428948 5.449834 5.575277 14.552642 4.346410 24 C 2.463842 6.714884 8.607155 5.409099 5.579325 25 C 6.408354 1.327067 1.358938 11.695070 4.164699 26 C 3.757854 7.888496 9.665905 4.843251 6.870248 27 C 2.842629 6.515030 8.589593 4.844805 5.639243 28 C 4.895243 8.738338 10.580300 3.518583 7.969281 29 C 4.230825 7.516203 9.603020 3.519605 6.931614 30 C 5.091923 8.578057 10.557860 2.596063 8.003272 31 C 6.489618 9.704165 11.686753 1.164350 9.321731 32 H 3.335391 5.007076 6.147706 10.969637 2.149660 33 H 2.957923 2.747694 4.170651 9.466813 2.167434 34 H 4.075262 3.319155 3.931936 11.134894 2.198860 35 H 2.833048 5.338357 7.228897 9.375886 2.851616 36 H 4.089923 5.568705 7.053261 11.119660 2.787020 37 H 3.282593 6.432907 8.040892 10.195369 3.518846 38 H 3.801312 1.947133 4.085215 9.735267 1.947684 39 H 5.317694 3.599025 5.011928 11.585562 2.724557 40 H 7.604724 6.132478 5.880426 15.105300 4.740463 41 H 7.619023 5.367096 5.931107 14.054790 4.728656 42 H 6.418989 3.239036 2.154567 12.872201 4.037364 43 H 3.364248 7.402628 8.756325 7.762800 5.882147 44 H 7.112235 2.106055 2.154156 11.845690 5.001516 45 H 4.120752 8.301608 9.921032 5.643161 7.162994 46 H 2.462680 5.782250 7.942679 5.661711 4.860344 47 H 5.860903 9.682883 11.445862 3.501050 8.947078 48 H 4.858207 7.650086 9.798688 3.502963 7.254998 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511115 17 C 3.593322 3.657461 1.400549 3.658441 4.951853 18 C 3.694515 4.480238 5.950371 4.304790 2.232299 19 C 4.456171 4.424595 2.458227 4.859827 5.851423 20 C 4.768889 4.825091 2.447648 4.712974 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472464 22 C 3.934288 4.638766 6.242210 4.770083 2.452465 23 C 5.093241 5.108612 2.803936 5.204378 6.558387 24 C 4.961558 5.591963 7.085294 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196919 6.730881 8.383483 6.644458 4.749358 27 C 5.242612 5.839956 7.099686 5.413432 4.136186 28 C 7.390582 7.856056 9.488043 7.724258 5.998894 29 C 6.607684 7.104792 8.370352 6.689998 5.524623 30 C 7.574717 8.026859 9.489832 7.751244 6.330706 31 C 8.951730 9.348241 10.790280 9.061111 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591575 34 H 2.784944 1.089108 2.836166 4.261364 3.156437 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787131 3.891319 2.134659 3.677835 4.985585 40 H 5.163069 5.107561 3.433475 5.631375 6.486653 41 H 5.653770 5.732039 3.432499 5.421961 7.064750 42 H 5.135834 2.885250 3.971678 6.450515 5.658979 43 H 4.968226 5.524534 7.246712 5.806099 3.512021 44 H 6.536661 4.482065 5.098840 7.350341 7.022419 45 H 6.384852 6.909201 8.651821 6.950456 4.881171 46 H 4.590378 5.244104 6.256765 4.654059 3.728598 47 H 8.329748 8.756567 10.470774 8.698811 6.895258 48 H 7.068125 7.532687 8.616759 7.017773 6.152806 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870149 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824675 4.349851 6.855403 4.591492 5.043052 22 C 6.701233 7.351368 1.374866 8.053112 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850347 1.474339 9.307500 9.221417 25 C 4.972003 4.410596 7.279359 5.656806 5.155042 26 C 9.167901 9.211537 2.517488 10.536950 10.579186 27 C 8.153768 7.632895 2.490905 9.461260 9.008450 28 C 10.364849 10.207636 3.789930 11.727270 11.589188 29 C 9.476028 8.802695 3.773090 10.767123 10.168897 30 C 10.511087 10.032132 4.287209 11.839919 11.410729 31 C 11.858169 11.251386 5.718907 13.173075 12.621003 32 H 2.750480 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513114 3.650921 5.485966 5.770792 34 H 2.900062 4.132128 4.823942 4.176735 5.126414 35 H 4.571717 3.870861 4.128503 5.593715 5.021157 36 H 3.373485 3.036138 5.372131 4.159162 3.877709 37 H 4.551153 4.660702 4.313691 5.515865 5.606079 38 H 4.047306 2.925771 4.969521 5.108155 4.250591 39 H 3.356723 1.083086 6.671850 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749002 4.831333 7.131290 4.441388 5.401920 43 H 7.622855 8.392991 2.219315 8.962920 9.643484 44 H 5.862602 4.970530 7.982505 6.447435 5.625540 45 H 9.291774 9.602759 2.749721 10.662295 10.943913 46 H 7.394399 6.676367 2.679860 8.657690 8.040705 47 H 11.294681 11.236341 4.664059 12.665505 12.616461 48 H 9.813404 8.882826 4.639856 11.050937 10.217098 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126495 8.897545 0.000000 24 C 7.829237 2.544864 9.850675 0.000000 25 C 2.098493 7.726484 5.711974 7.948385 0.000000 26 C 8.877253 3.035534 11.155173 1.407115 9.067971 27 C 7.977278 3.786961 9.813478 1.406565 7.738711 28 C 9.904059 4.421827 12.262286 2.431996 9.878304 29 C 9.103149 4.971235 11.050351 2.432367 8.668779 30 C 10.013332 5.234325 12.222429 2.813037 9.702558 31 C 11.233128 6.642327 13.495417 4.244750 10.769622 32 H 4.989170 4.227659 4.857717 5.705385 6.083889 33 H 3.206483 3.878623 6.150667 4.666769 3.883867 34 H 2.655749 4.670659 5.116852 6.078345 4.152483 35 H 6.452474 4.889324 5.753957 4.937972 6.579965 36 H 6.207438 5.794683 4.346020 6.429293 6.650976 37 H 7.053862 4.629767 5.959650 5.384820 7.646226 38 H 3.704292 5.724644 5.156100 5.649562 3.172738 39 H 4.723209 7.343027 3.376873 7.483332 4.339574 40 H 5.104228 8.546831 2.165152 10.016716 6.404864 41 H 5.822756 9.490291 2.146821 9.898792 5.619306 42 H 1.080737 7.009640 5.209700 8.222029 3.157344 43 H 7.687301 1.079842 9.870393 2.952232 8.541924 44 H 3.143247 8.543550 6.314247 8.509134 1.081153 45 H 9.040928 2.737802 11.398063 2.167582 9.459033 46 H 7.373219 4.053385 8.911905 2.150086 7.028929 47 H 10.757208 5.080141 13.251022 3.414197 10.791348 48 H 9.418537 5.912395 11.202677 3.414756 8.755618 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831146 6.159716 8.101348 7.541881 8.419836 33 H 5.751488 4.969785 6.850384 6.206393 7.053699 34 H 7.111184 6.530269 8.327121 7.835478 8.654847 35 H 6.278453 4.732888 7.223805 5.923442 7.078358 36 H 7.726424 6.404395 8.791212 7.649947 8.764962 37 H 6.548026 5.585622 7.652529 6.843533 7.788481 38 H 6.978026 5.294839 7.828819 6.367268 7.569182 39 H 8.874046 7.086640 9.762546 8.163954 9.453051 40 H 11.187065 10.279555 12.426391 11.612936 12.629381 41 H 11.281851 9.556403 12.219912 10.639958 11.934466 42 H 9.202278 8.531697 10.309962 9.714270 10.550334 43 H 2.925392 4.330667 4.264608 5.333166 5.312872 44 H 9.625826 8.149156 10.322773 8.955399 10.020513 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877346 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370983 3.258469 0.000000 34 H 10.015306 2.626675 1.778357 0.000000 35 H 8.323598 3.063800 4.285346 4.772424 0.000000 36 H 10.048726 2.501088 4.735473 4.551941 1.775492 37 H 9.102891 2.479090 4.868258 4.902487 1.773788 38 H 8.734721 4.050846 2.617917 3.475169 3.509057 39 H 10.603435 4.332201 4.555524 4.593097 3.573692 40 H 13.989380 4.506359 6.160431 4.656749 6.460748 41 H 13.082462 5.818784 6.625670 6.125802 5.584096 42 H 11.816738 4.953047 3.588875 2.556544 6.884706 43 H 6.650392 5.160838 4.728052 5.461441 5.941631 44 H 10.988744 7.016918 4.780255 5.205038 7.180226 45 H 4.589536 6.864839 5.947584 7.128883 6.743517 46 H 4.604688 5.593556 4.493694 6.030677 3.873572 47 H 2.681454 8.978766 7.732722 9.162580 8.243634 48 H 2.681888 8.068783 6.699058 8.357930 6.136635 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195151 4.736504 2.437530 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548888 6.314821 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381976 4.737903 43 H 6.825421 5.583462 6.725471 8.406025 9.388546 44 H 7.341775 8.396520 3.699604 4.735685 7.230594 45 H 8.036298 6.761453 7.502207 9.376754 11.223393 46 H 5.574453 4.970771 4.392815 6.073536 9.528876 47 H 9.776784 8.567519 8.855682 10.818042 13.326416 48 H 7.894993 7.254331 6.452328 8.137865 11.955043 41 42 43 44 45 41 H 0.000000 42 H 6.270896 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360459 0.000000 45 H 11.717501 9.243677 2.261386 10.099128 0.000000 46 H 8.541871 7.991180 4.803779 7.415788 4.302299 47 H 13.269029 11.115851 4.711873 11.241961 2.453860 48 H 10.584766 10.119001 6.354707 8.923276 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691307 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377768683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1457 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2831 2638. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000540 -0.000002767 -0.000001970 2 9 0.000000371 -0.000002348 -0.000000691 3 9 -0.000000131 0.000000561 -0.000000126 4 8 -0.000000203 0.000001230 0.000000524 5 7 -0.000000465 -0.000001025 0.000002889 6 7 0.000000093 -0.000000117 -0.000001120 7 7 -0.000000275 0.000000383 0.000003171 8 7 -0.000000338 -0.000001501 0.000004844 9 7 -0.000000401 0.000002901 -0.000000046 10 6 -0.000000059 -0.000000162 0.000000041 11 6 0.000000232 -0.000000363 -0.000001433 12 6 0.000000097 -0.000001476 0.000001154 13 6 -0.000000088 0.000000092 0.000000057 14 6 0.000000199 0.000000896 -0.000002511 15 6 0.000000349 -0.000000813 -0.000001526 16 6 0.000000268 -0.000001032 -0.000000257 17 6 -0.000000127 0.000001441 0.000000404 18 6 0.000000303 -0.000000809 -0.000001531 19 6 0.000000192 -0.000000929 -0.000000335 20 6 -0.000000252 0.000001627 0.000000208 21 6 -0.000000213 -0.000001768 0.000003485 22 6 0.000000505 -0.000002176 -0.000001674 23 6 -0.000000058 0.000000400 0.000000026 24 6 0.000000208 -0.000000029 -0.000001034 25 6 -0.000000616 0.000000057 0.000004439 26 6 0.000000189 -0.000000674 -0.000001336 27 6 -0.000000111 0.000001398 -0.000000559 28 6 0.000000053 0.000000067 -0.000001018 29 6 -0.000000209 0.000002164 -0.000000346 30 6 -0.000000133 0.000001506 -0.000000562 31 6 -0.000000275 0.000002277 -0.000000263 32 1 0.000000413 -0.000001311 -0.000001849 33 1 0.000000045 -0.000001294 0.000001252 34 1 0.000000190 -0.000002324 0.000000820 35 1 0.000000022 0.000001795 -0.000002183 36 1 0.000000168 0.000001202 -0.000002571 37 1 0.000000371 0.000000580 -0.000003631 38 1 -0.000000369 0.000001337 0.000001551 39 1 -0.000000388 0.000002346 0.000000557 40 1 0.000000320 -0.000001847 -0.000000625 41 1 -0.000000421 0.000002646 0.000000481 42 1 0.000000074 -0.000002914 0.000003011 43 1 0.000000657 -0.000003035 -0.000001844 44 1 -0.000000773 0.000000842 0.000005396 45 1 0.000000458 -0.000001782 -0.000001634 46 1 -0.000000201 0.000001921 -0.000000481 47 1 0.000000218 -0.000000452 -0.000001158 48 1 -0.000000431 0.000003279 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005396 RMS 0.000001478 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 0.000000043 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 DE= -3.14D-11 DEPred=-3.39D-12 R= 9.25D+00 Trust test= 9.25D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00089 0.00240 0.00340 0.00354 0.00527 Eigenvalues --- 0.00731 0.00967 0.01334 0.01440 0.01484 Eigenvalues --- 0.01744 0.01799 0.01893 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02113 0.02120 0.02130 Eigenvalues --- 0.02138 0.02150 0.02162 0.02178 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02272 0.02394 Eigenvalues --- 0.02447 0.02552 0.02962 0.03775 0.04488 Eigenvalues --- 0.04782 0.04915 0.05378 0.05513 0.05609 Eigenvalues --- 0.05624 0.05840 0.05933 0.06567 0.07240 Eigenvalues --- 0.07961 0.08229 0.08304 0.09418 0.12602 Eigenvalues --- 0.13920 0.15102 0.15506 0.15969 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16009 0.16022 Eigenvalues --- 0.16047 0.16080 0.16129 0.16226 0.17055 Eigenvalues --- 0.18123 0.18860 0.19577 0.20064 0.21973 Eigenvalues --- 0.22384 0.22721 0.23068 0.23858 0.23960 Eigenvalues --- 0.24078 0.24416 0.24866 0.24929 0.24998 Eigenvalues --- 0.25174 0.25464 0.25759 0.25963 0.26335 Eigenvalues --- 0.26776 0.28474 0.28728 0.29384 0.30695 Eigenvalues --- 0.31513 0.31791 0.32787 0.34425 0.34437 Eigenvalues --- 0.34555 0.34653 0.34729 0.34830 0.35037 Eigenvalues --- 0.35193 0.35436 0.35469 0.35492 0.35534 Eigenvalues --- 0.35629 0.35677 0.35702 0.35974 0.36070 Eigenvalues --- 0.36126 0.40836 0.41308 0.41482 0.41715 Eigenvalues --- 0.41934 0.42804 0.44048 0.44483 0.45115 Eigenvalues --- 0.45685 0.46148 0.46454 0.46791 0.47149 Eigenvalues --- 0.47199 0.48164 0.49327 0.49554 0.51029 Eigenvalues --- 0.51292 0.52989 0.53778 0.55028 0.59508 Eigenvalues --- 0.62120 0.64142 1.25481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.07339211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.90730911D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 -0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07130 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11305 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13550 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71820 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 1.10063 0.00000 0.00000 -0.00000 -0.00000 1.10063 D12 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D13 2.12956 -0.00000 0.00000 -0.00001 -0.00001 2.12955 D14 -2.06334 0.00000 0.00000 -0.00001 -0.00001 -2.06334 D15 -0.00690 -0.00000 0.00000 -0.00001 -0.00001 -0.00691 D16 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00299 D17 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D18 -3.12414 0.00000 0.00000 0.00001 0.00001 -3.12414 D19 0.02357 0.00000 0.00000 0.00000 0.00000 0.02357 D20 -0.00768 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D21 -3.11203 -0.00000 0.00000 -0.00000 -0.00000 -3.11204 D22 0.00500 -0.00000 0.00000 0.00000 0.00000 0.00501 D23 -3.13434 0.00000 0.00000 -0.00000 -0.00000 -3.13435 D24 0.00611 0.00000 0.00000 0.00000 0.00000 0.00611 D25 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D26 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92236 -0.00000 0.00000 0.00000 0.00000 -0.92236 D31 1.25291 0.00000 0.00000 0.00001 0.00001 1.25291 D32 -2.98310 -0.00000 0.00000 0.00000 0.00000 -2.98310 D33 -2.99005 -0.00000 0.00000 0.00000 0.00000 -2.99005 D34 -0.81478 0.00000 0.00000 0.00001 0.00001 -0.81477 D35 1.23240 -0.00000 0.00000 0.00000 0.00000 1.23240 D36 1.17194 0.00000 0.00000 0.00000 0.00000 1.17194 D37 -2.93598 0.00000 0.00000 0.00001 0.00001 -2.93597 D38 -0.88880 0.00000 0.00000 0.00000 0.00000 -0.88880 D39 1.14987 0.00000 0.00000 0.00000 0.00000 1.14987 D40 -0.93642 0.00000 0.00000 0.00000 0.00000 -0.93642 D41 -3.03654 0.00000 0.00000 0.00000 0.00000 -3.03653 D42 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08645 D43 1.11043 -0.00000 0.00000 0.00000 0.00000 1.11044 D44 -0.98968 0.00000 0.00000 0.00000 0.00000 -0.98967 D45 -0.97639 0.00000 0.00000 0.00000 0.00000 -0.97639 D46 -3.06268 -0.00000 0.00000 0.00000 0.00000 -3.06268 D47 1.12039 0.00000 0.00000 0.00000 0.00000 1.12039 D48 -3.10015 0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12105 0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96328 -0.00000 0.00000 -0.00001 -0.00001 1.96327 D64 -1.21808 -0.00000 0.00000 -0.00001 -0.00001 -1.21809 D65 -2.13020 -0.00000 0.00000 -0.00001 -0.00001 -2.13021 D66 0.97163 -0.00000 0.00000 -0.00001 -0.00001 0.97162 D67 -0.07371 -0.00000 0.00000 -0.00001 -0.00001 -0.07372 D68 3.02812 -0.00000 0.00000 -0.00001 -0.00001 3.02811 D69 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D70 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D71 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D72 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D73 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D74 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12971 -0.00000 0.00000 -0.00000 -0.00000 -3.12971 D77 -3.13884 -0.00000 0.00000 -0.00000 -0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D80 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D81 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D82 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D83 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13865 D87 3.13922 0.00000 0.00000 0.00001 0.00001 3.13922 D88 0.00051 -0.00000 0.00000 -0.00001 -0.00001 0.00050 D89 -3.07694 -0.00000 0.00000 -0.00008 -0.00008 -3.07702 D90 0.06531 -0.00000 0.00000 -0.00008 -0.00008 0.06523 D91 0.06720 -0.00000 0.00000 -0.00009 -0.00009 0.06711 D92 -3.07374 -0.00000 0.00000 -0.00009 -0.00009 -3.07383 D93 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D102 0.00816 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00001 0.00001 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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 0.000054 0.000004 NO Predicted change in Energy=-1.551940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785103 2.573004 2 9 0 -3.575936 -1.125958 1.748580 3 9 0 -7.051390 -1.125024 -1.411075 4 8 0 -0.882154 0.266447 -1.285306 5 7 0 -2.115590 2.064143 0.705504 6 7 0 1.549897 -1.023393 0.242601 7 7 0 -1.794348 2.768372 -0.415991 8 7 0 -3.442160 3.817342 0.726070 9 7 0 8.661466 1.011293 -1.651978 10 6 0 -1.571930 -0.220244 -0.149373 11 6 0 -0.893977 -1.578996 0.258519 12 6 0 -1.436422 0.809746 1.008312 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817063 -2.549928 -0.934200 15 6 0 0.478253 -1.405637 0.870535 16 6 0 -3.986878 -0.904012 0.469164 17 6 0 -3.548271 -0.266478 -1.777159 18 6 0 2.663827 -0.995032 1.065031 19 6 0 -5.327196 -1.132322 0.191437 20 6 0 -4.886042 -0.481834 -2.108326 21 6 0 -3.098639 2.706274 1.366363 22 6 0 2.423526 -1.376950 2.363743 23 6 0 -5.753539 -0.911335 -1.112608 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620991 3.804830 -0.356629 26 6 0 5.141457 -0.594406 1.261500 27 6 0 4.024935 -0.131275 -0.833893 28 6 0 6.350345 -0.188731 0.714263 29 6 0 5.229263 0.276338 -1.392277 30 6 0 6.403539 0.251195 -0.620685 31 6 0 7.648670 0.670266 -1.189749 32 1 0 -1.535273 -2.019419 1.026495 33 1 0 -0.376969 1.023143 1.163573 34 1 0 -1.864318 0.423980 1.932567 35 1 0 -0.165976 -2.147795 -1.711281 36 1 0 -1.809384 -2.719926 -1.358792 37 1 0 -0.415357 -3.512136 -0.605521 38 1 0 -1.066916 1.224732 -1.353732 39 1 0 -2.850969 0.060760 -2.538579 40 1 0 -6.007413 -1.468688 0.964117 41 1 0 -5.253131 -0.322697 -3.115590 42 1 0 -3.519730 2.338861 2.291393 43 1 0 3.112707 -1.438324 3.192791 44 1 0 -2.623634 4.572577 -1.117845 45 1 0 5.124501 -0.935410 2.290798 46 1 0 3.117021 -0.112217 -1.424327 47 1 0 7.255018 -0.211728 1.311715 48 1 0 5.267200 0.615051 -2.421851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463812 0.000000 3 F 8.794683 4.697042 0.000000 4 O 4.668650 4.289490 6.325463 0.000000 5 N 5.155642 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343469 8.759402 3.148501 4.814868 7 N 6.016600 4.798461 6.617039 2.801328 1.362676 8 N 7.243444 5.049716 6.482354 4.817481 2.198617 9 N 9.385265 12.879660 15.859247 9.579662 11.082019 10 C 3.912033 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743181 2.978669 6.412849 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103217 6.412846 2.838922 5.066010 15 C 1.767061 4.157600 7.872739 3.048642 4.335277 16 C 5.267589 1.361999 3.602135 3.753325 3.516748 17 C 6.308914 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278458 10.026637 4.437273 5.686004 19 C 6.570202 2.343426 2.353921 4.888325 4.560271 20 C 7.450211 4.123955 2.364019 4.155527 4.698409 21 C 6.043794 3.880709 6.165813 4.230475 1.347388 22 C 1.724365 6.036139 10.202292 5.190745 5.932491 23 C 7.535921 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657017 11.188023 5.226926 6.624420 25 C 7.160299 5.445777 6.711464 4.050451 2.100844 26 C 4.724799 8.747156 12.493587 6.596300 7.748660 27 C 4.999353 8.088993 11.135783 4.943832 6.700422 28 C 6.102536 10.023935 13.601478 7.517613 8.760569 29 C 6.319482 9.453199 12.360365 6.112361 7.844986 30 C 6.795677 10.348908 13.548203 7.315960 8.810285 31 C 8.223336 11.741039 14.810936 8.540911 10.043687 32 H 2.778626 2.341792 6.096658 3.316047 4.137062 33 H 3.341909 3.897981 7.469359 2.612434 2.077573 34 H 3.490557 2.316419 6.362788 3.368110 2.063723 35 H 4.398461 4.964134 6.967432 2.554003 5.232807 36 H 4.789702 3.913720 5.479514 3.127871 5.219425 37 H 3.803964 4.607049 7.098180 3.867518 5.975321 38 H 5.274530 4.630903 6.429508 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964473 2.577776 2.617161 5.859939 5.262515 41 H 8.406659 5.207530 2.604388 4.775194 5.490167 42 H 5.950920 3.507531 6.178948 4.903518 2.135913 43 H 2.456337 6.849910 11.162554 6.238470 6.766754 44 H 8.093214 6.449540 7.221749 4.647962 3.142443 45 H 4.454133 8.719399 12.727614 7.093157 7.995586 46 H 4.932211 7.476008 10.218735 4.019467 6.054167 47 H 6.799630 10.878247 14.591813 8.554925 9.662059 48 H 7.142311 9.930995 12.481874 6.263211 8.147748 6 7 8 9 10 6 N 0.000000 7 N 5.098549 0.000000 8 N 6.970444 2.262725 0.000000 9 N 7.635691 10.674223 12.650169 0.000000 10 C 3.247229 3.008718 4.535004 10.416184 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586755 2.448054 3.626056 10.444381 1.555467 13 C 4.697325 3.474570 4.468200 11.870340 1.542534 14 C 3.052486 5.432122 7.084473 10.150862 2.571615 15 C 1.299551 4.923639 6.532229 8.897729 2.578491 16 C 5.542695 4.367733 4.759611 12.967198 2.584976 17 C 5.535673 3.760231 4.791138 12.277053 2.560810 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878146 5.297678 5.323380 14.271507 3.879441 20 C 6.873242 4.794414 5.348038 13.637179 3.858661 21 C 6.064829 2.209483 1.327574 12.259013 3.632191 22 C 2.321093 6.534607 8.004306 7.793690 4.859773 23 C 7.428952 5.449835 5.575266 14.552655 4.346410 24 C 2.463842 6.714892 8.607162 5.409099 5.579329 25 C 6.408363 1.327067 1.358938 11.695110 4.164698 26 C 3.757856 7.888450 9.665851 4.843252 6.870234 27 C 2.842627 6.515110 8.589678 4.844805 5.639271 28 C 4.895245 8.738304 10.580260 3.518584 7.969272 29 C 4.230823 7.516282 9.603108 3.519605 6.931640 30 C 5.091923 8.578079 10.557885 2.596063 8.003280 31 C 6.489618 9.704193 11.686786 1.164350 9.321741 32 H 3.335391 5.007078 6.147703 10.969636 2.149660 33 H 2.957924 2.747692 4.170653 9.466825 2.167434 34 H 4.075260 3.319155 3.931936 11.134901 2.198861 35 H 2.833047 5.338359 7.228895 9.375878 2.851616 36 H 4.089921 5.568708 7.053260 11.119651 2.787021 37 H 3.282586 6.432909 8.040890 10.195351 3.518847 38 H 3.801322 1.947137 4.085216 9.735292 1.947684 39 H 5.317704 3.599026 5.011920 11.585583 2.724557 40 H 7.604723 6.132478 5.880417 15.105306 4.740463 41 H 7.619030 5.367096 5.931096 14.054810 4.728656 42 H 6.418989 3.239035 2.154567 12.872223 4.037361 43 H 3.364248 7.402620 8.756312 7.762804 5.882142 44 H 7.112247 2.106055 2.154156 11.845738 5.001515 45 H 4.120758 8.301517 9.920923 5.643160 7.162966 46 H 2.462675 5.782394 7.942826 5.661711 4.860395 47 H 5.860905 9.682820 11.445785 3.501050 8.947059 48 H 4.858203 7.650211 9.798827 3.502963 7.255038 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837473 4.511111 17 C 3.593322 3.657460 1.400549 3.658445 4.951854 18 C 3.694516 4.480232 5.950371 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859832 5.851420 20 C 4.768889 4.825090 2.447648 4.712980 6.205053 21 C 4.944835 2.547153 3.672465 6.174613 5.472460 22 C 3.934287 4.638753 6.242205 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204384 6.558385 24 C 4.961558 5.591963 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296530 6.631040 6.185484 26 C 6.196922 6.730842 8.383473 6.644481 4.749360 27 C 5.242609 5.840005 7.099710 5.413399 4.136185 28 C 7.390584 7.856027 9.488036 7.724275 5.998895 29 C 6.607682 7.104837 8.370376 6.689968 5.524623 30 C 7.574717 8.026867 9.489841 7.751237 6.330707 31 C 8.951730 9.348252 10.790290 9.061103 7.743967 32 H 1.093170 2.830950 2.645476 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166674 2.591572 34 H 2.784944 1.089108 2.836168 4.261365 3.156430 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720835 1.092648 3.454061 37 H 2.170869 4.725007 4.033394 1.093271 2.722979 38 H 3.238850 2.426520 2.755104 3.806112 3.775413 39 H 3.787133 3.891319 2.134660 3.677839 4.985589 40 H 5.163068 5.107561 3.433475 5.631379 6.486648 41 H 5.653771 5.732039 3.432499 5.421967 7.064752 42 H 5.135831 2.885249 3.971673 6.450513 5.658972 43 H 4.968225 5.524522 7.246706 5.806102 3.512021 44 H 6.536661 4.482065 5.098836 7.350340 7.022421 45 H 6.384860 6.909128 8.651799 6.950501 4.881176 46 H 4.590372 5.244196 6.256806 4.653996 3.728595 47 H 8.329752 8.756517 10.470759 8.698840 6.895260 48 H 7.068120 7.532760 8.616794 7.017724 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824670 4.349846 6.855398 4.591486 5.043046 22 C 6.701223 7.351366 1.374866 8.053102 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850355 1.474339 9.307500 9.221425 25 C 4.971999 4.410590 7.279361 5.656800 5.155035 26 C 9.167887 9.211534 2.517488 10.536939 10.579184 27 C 8.153786 7.632921 2.490904 9.461277 9.008473 28 C 10.364839 10.207636 3.789930 11.727262 11.589189 29 C 9.476046 8.802721 3.773090 10.767140 10.168921 30 C 10.511092 10.032146 4.287210 11.839924 11.410743 31 C 11.858176 11.251401 5.718908 13.173082 12.621019 32 H 2.750476 3.871103 4.322418 3.982831 4.839310 33 H 4.150611 4.513113 3.650915 5.485966 5.770790 34 H 2.900064 4.132130 4.823931 4.176737 5.126415 35 H 4.571721 3.870867 4.128506 5.593721 5.021165 36 H 3.373492 3.036143 5.372132 4.159170 3.877716 37 H 4.551156 4.660706 4.313691 5.515870 5.606084 38 H 4.047305 2.925769 4.969528 5.108154 4.250589 39 H 3.356723 1.083086 6.671858 3.874033 2.149662 40 H 2.155551 3.873924 8.684754 1.082992 3.416323 41 H 3.846009 2.168203 8.978188 3.405497 1.083817 42 H 3.748996 4.831327 7.131282 4.441381 5.401913 43 H 7.622844 8.392989 2.219316 8.962908 9.643480 44 H 5.862598 4.970523 7.982509 6.447429 5.625532 45 H 9.291748 9.602746 2.749723 10.662273 10.943903 46 H 7.394432 6.676407 2.679860 8.657719 8.040739 47 H 11.294662 11.236334 4.664060 12.665490 12.616457 48 H 9.813434 8.882863 4.639856 11.050964 10.217132 21 22 23 24 25 21 C 0.000000 22 C 6.939870 0.000000 23 C 5.126489 8.897539 0.000000 24 C 7.829239 2.544865 9.850680 0.000000 25 C 2.098493 7.726475 5.711967 7.948396 0.000000 26 C 8.877199 3.035533 11.155167 1.407115 9.067922 27 C 7.977351 3.786964 9.813497 1.406565 7.738801 28 C 9.904019 4.421827 12.262284 2.431996 9.878269 29 C 9.103222 4.971238 11.050372 2.432367 8.668871 30 C 10.013350 5.234326 12.222439 2.813037 9.702587 31 C 11.233152 6.642328 13.495429 4.244750 10.769658 32 H 4.989169 4.227658 4.857713 5.705385 6.083888 33 H 3.206485 3.878612 6.150667 4.666768 3.883868 34 H 2.655749 4.670640 5.116853 6.078339 4.152483 35 H 6.452472 4.889330 5.753964 4.937973 6.579964 36 H 6.207439 5.794685 4.346028 6.429292 6.650975 37 H 7.053861 4.629773 5.959655 5.384815 7.646225 38 H 3.704293 5.724644 5.156099 5.649574 3.172739 39 H 4.723204 7.343029 3.376873 7.483344 4.339568 40 H 5.104222 8.546819 2.165152 10.016714 6.404858 41 H 5.822749 9.490290 2.146821 9.898801 5.619297 42 H 1.080736 7.009620 5.209692 8.222027 3.157344 43 H 7.687285 1.079842 9.870384 2.952234 8.541916 44 H 3.143247 8.543544 6.314239 8.509148 1.081153 45 H 9.040823 2.737799 11.398048 2.167582 9.458932 46 H 7.373349 4.053388 8.911935 2.150086 7.029084 47 H 10.757135 5.080140 13.251013 3.414197 10.791278 48 H 9.418654 5.912398 11.202707 3.414756 8.755763 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101351 7.541877 8.419836 33 H 5.751441 4.969840 6.850348 6.206443 7.053706 34 H 7.111141 6.530307 8.327087 7.835514 8.654849 35 H 6.278478 4.732853 7.223824 5.923411 7.078353 36 H 7.726445 6.404367 8.791228 7.649920 8.764957 37 H 6.548060 5.585568 7.652553 6.843482 7.788468 38 H 6.978007 5.294897 7.828808 6.367324 7.569203 39 H 8.874047 7.086670 9.762551 8.163984 9.453069 40 H 11.187051 10.279569 12.426380 11.612950 12.629384 41 H 11.281853 9.556427 12.219917 10.639983 11.934482 42 H 9.202222 8.531762 10.309919 9.714335 10.550347 43 H 2.925390 4.330672 4.264608 5.333172 5.312876 44 H 9.625779 8.149253 10.322740 8.955500 10.020547 45 H 1.084447 3.408720 2.132062 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370994 3.258473 0.000000 34 H 10.015311 2.626678 1.778357 0.000000 35 H 8.323591 3.063800 4.285342 4.772423 0.000000 36 H 10.048720 2.501088 4.735473 4.551945 1.775492 37 H 9.102875 2.479090 4.868256 4.902488 1.773788 38 H 8.734745 4.050846 2.617917 3.475171 3.509056 39 H 10.603456 4.332200 4.555523 4.593099 3.573699 40 H 13.989385 4.506355 6.160431 4.656750 6.460753 41 H 13.082481 5.818780 6.625668 6.125803 5.584104 42 H 11.816756 4.953044 3.588877 2.556543 6.884704 43 H 6.650396 5.160836 4.728042 5.461421 5.941636 44 H 10.988787 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864847 5.947499 7.128806 6.743565 46 H 4.604688 5.593549 4.493800 6.030753 3.873499 47 H 2.681454 8.978771 7.732663 9.162526 8.243666 48 H 2.681888 8.068777 6.699138 8.357991 6.136582 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195155 4.736508 2.437527 0.000000 40 H 4.958322 6.157154 6.085676 4.956938 0.000000 41 H 4.548894 6.314826 4.798237 2.500073 4.304213 42 H 6.468420 7.229343 4.532606 5.381971 4.737896 43 H 6.825423 5.583467 6.725472 8.406027 9.388531 44 H 7.341774 8.396520 3.699605 4.735679 7.230588 45 H 8.036340 6.761524 7.502163 9.376746 11.223368 46 H 5.574398 4.970672 4.392920 6.073581 9.528902 47 H 9.776812 8.567563 8.855654 10.818041 13.326398 48 H 7.894948 7.254252 6.452411 8.137907 11.955068 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536961 7.685627 0.000000 44 H 5.904994 4.173174 9.360454 0.000000 45 H 11.717496 9.243570 2.261378 10.099028 0.000000 46 H 8.541904 7.991296 4.803785 7.415952 4.302299 47 H 13.269030 11.115776 4.711871 11.241890 2.453859 48 H 10.584801 10.119107 6.354714 8.923435 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376789439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3433 3236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 665. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000002440 -0.000001868 2 9 0.000000343 -0.000002381 -0.000000570 3 9 -0.000000103 0.000000568 -0.000000108 4 8 -0.000000136 0.000001261 0.000000444 5 7 0.000000025 -0.000001059 0.000002751 6 7 0.000000044 0.000000137 -0.000001068 7 7 -0.000000659 -0.000000059 0.000002979 8 7 -0.000000316 -0.000001160 0.000004503 9 7 -0.000000443 0.000002900 -0.000000000 10 6 0.000000027 -0.000000042 0.000000289 11 6 0.000000195 -0.000000323 -0.000001435 12 6 0.000000158 -0.000001160 0.000001176 13 6 -0.000000059 0.000000116 -0.000000189 14 6 0.000000197 0.000000814 -0.000002616 15 6 0.000000520 -0.000001163 -0.000001662 16 6 0.000000124 -0.000001103 -0.000000178 17 6 -0.000000335 0.000001423 0.000000248 18 6 0.000000239 -0.000000814 -0.000001284 19 6 0.000000084 -0.000000916 -0.000000397 20 6 -0.000000302 0.000001571 0.000000357 21 6 -0.000000231 -0.000002016 0.000003262 22 6 0.000000554 -0.000002423 -0.000001721 23 6 0.000000137 0.000000471 -0.000000128 24 6 0.000000117 -0.000000023 -0.000001141 25 6 -0.000000540 0.000000189 0.000004982 26 6 0.000000381 -0.000000667 -0.000001269 27 6 -0.000000137 0.000001464 -0.000000730 28 6 0.000000050 0.000000001 -0.000000949 29 6 -0.000000275 0.000002165 -0.000000260 30 6 -0.000000130 0.000001504 -0.000000548 31 6 -0.000000193 0.000002306 -0.000000364 32 1 0.000000445 -0.000001318 -0.000001848 33 1 -0.000000015 -0.000001296 0.000001278 34 1 0.000000184 -0.000002383 0.000000799 35 1 0.000000023 0.000001836 -0.000002161 36 1 0.000000124 0.000001224 -0.000002571 37 1 0.000000339 0.000000591 -0.000003599 38 1 -0.000000330 0.000001319 0.000001633 39 1 -0.000000353 0.000002313 0.000000630 40 1 0.000000336 -0.000001853 -0.000000600 41 1 -0.000000430 0.000002634 0.000000529 42 1 -0.000000088 -0.000002965 0.000003221 43 1 0.000000679 -0.000003015 -0.000001957 44 1 -0.000000768 0.000000817 0.000005389 45 1 0.000000417 -0.000001834 -0.000001619 46 1 -0.000000179 0.000001947 -0.000000447 47 1 0.000000220 -0.000000469 -0.000001168 48 1 -0.000000447 0.000003310 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001480 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 0.000000062 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= 1.27D-11 DEPred=-1.55D-11 R=-8.20D-01 Trust test=-8.20D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00083 0.00240 0.00334 0.00393 0.00527 Eigenvalues --- 0.00730 0.00966 0.01330 0.01429 0.01482 Eigenvalues --- 0.01746 0.01789 0.01887 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02113 0.02120 0.02130 Eigenvalues --- 0.02137 0.02150 0.02162 0.02177 0.02192 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02394 Eigenvalues --- 0.02447 0.02557 0.02958 0.03776 0.04651 Eigenvalues --- 0.04764 0.04900 0.05407 0.05513 0.05620 Eigenvalues --- 0.05723 0.05836 0.05924 0.06565 0.07261 Eigenvalues --- 0.07968 0.08188 0.08304 0.09418 0.12576 Eigenvalues --- 0.13928 0.15116 0.15441 0.15971 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16009 0.16021 Eigenvalues --- 0.16044 0.16081 0.16127 0.16229 0.17066 Eigenvalues --- 0.18123 0.18832 0.19600 0.20195 0.21977 Eigenvalues --- 0.22390 0.22732 0.22970 0.23855 0.23958 Eigenvalues --- 0.24023 0.24414 0.24896 0.24926 0.25003 Eigenvalues --- 0.25158 0.25470 0.25757 0.25960 0.26335 Eigenvalues --- 0.26712 0.28464 0.28754 0.29362 0.30636 Eigenvalues --- 0.31486 0.31806 0.33029 0.34431 0.34452 Eigenvalues --- 0.34554 0.34666 0.34722 0.34838 0.35039 Eigenvalues --- 0.35206 0.35436 0.35461 0.35492 0.35535 Eigenvalues --- 0.35630 0.35682 0.35698 0.35993 0.36069 Eigenvalues --- 0.36182 0.40831 0.41274 0.41434 0.41734 Eigenvalues --- 0.41925 0.42811 0.44099 0.44525 0.45166 Eigenvalues --- 0.45681 0.46141 0.46433 0.46791 0.47146 Eigenvalues --- 0.47182 0.48182 0.49302 0.49510 0.50719 Eigenvalues --- 0.51274 0.52930 0.53758 0.55026 0.59446 Eigenvalues --- 0.62180 0.64159 1.25417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.27217347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42895 0.57105 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 -0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05812 0.00000 -0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 0.00000 -0.00000 2.59812 R33 2.78610 0.00000 -0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 -0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 -0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 -0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 -0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 -0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 -0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 -0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 -0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 -0.00000 0.00000 1.91940 A13 1.90979 -0.00000 -0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 -0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 -0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 -0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 -0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 -0.00000 0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 -0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 0.00000 -0.00000 1.91817 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 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3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? 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=-2.190379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785103 2.573013 2 9 0 -3.575942 -1.125948 1.748585 3 9 0 -7.051388 -1.125027 -1.411079 4 8 0 -0.882150 0.266435 -1.285305 5 7 0 -2.115587 2.064145 0.705491 6 7 0 1.549895 -1.023392 0.242608 7 7 0 -1.794343 2.768365 -0.416008 8 7 0 -3.442148 3.817350 0.726047 9 7 0 8.661455 1.011317 -1.651978 10 6 0 -1.571929 -0.220249 -0.149370 11 6 0 -0.893978 -1.578998 0.258531 12 6 0 -1.436422 0.809748 1.008309 13 6 0 -3.058004 -0.467620 -0.480733 14 6 0 -0.817067 -2.549939 -0.934182 15 6 0 0.478253 -1.405638 0.870544 16 6 0 -3.986880 -0.904009 0.469165 17 6 0 -3.548267 -0.266490 -1.777160 18 6 0 2.663827 -0.995034 1.065036 19 6 0 -5.327198 -1.132319 0.191437 20 6 0 -4.886037 -0.481846 -2.108329 21 6 0 -3.098634 2.706285 1.366346 22 6 0 2.423530 -1.376953 2.363747 23 6 0 -5.753537 -0.911339 -1.112610 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620979 3.804828 -0.356651 26 6 0 5.141467 -0.594460 1.261482 27 6 0 4.024919 -0.131217 -0.833873 28 6 0 6.350353 -0.188779 0.714244 29 6 0 5.229245 0.276402 -1.392257 30 6 0 6.403533 0.251206 -0.620685 31 6 0 7.648661 0.670284 -1.189749 32 1 0 -1.535275 -2.019415 1.026511 33 1 0 -0.376970 1.023144 1.163573 34 1 0 -1.864323 0.423988 1.932564 35 1 0 -0.165979 -2.147813 -1.711265 36 1 0 -1.809389 -2.719936 -1.358772 37 1 0 -0.415364 -3.512146 -0.605495 38 1 0 -1.066909 1.224720 -1.353735 39 1 0 -2.850962 0.060743 -2.538581 40 1 0 -6.007417 -1.468678 0.964118 41 1 0 -5.253124 -0.322715 -3.115595 42 1 0 -3.519727 2.338878 2.291378 43 1 0 3.112713 -1.438323 3.192794 44 1 0 -2.623618 4.572571 -1.117871 45 1 0 5.124522 -0.935515 2.290763 46 1 0 3.116996 -0.112118 -1.424292 47 1 0 7.255035 -0.211818 1.311681 48 1 0 5.267171 0.615161 -2.421816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668651 4.289490 6.325463 0.000000 5 N 5.155652 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343471 8.759400 3.148494 4.814863 7 N 6.016607 4.798461 6.617038 2.801326 1.362676 8 N 7.243454 5.049721 6.482362 4.817482 2.198617 9 N 9.385264 12.879659 15.859238 9.579649 11.082001 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743190 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335278 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437269 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364019 4.155528 4.698409 21 C 6.043806 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190744 5.932500 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657020 11.188021 5.226919 6.624417 25 C 7.160306 5.445780 6.711469 4.050451 2.100844 26 C 4.724799 8.747169 12.493590 6.596303 7.748686 27 C 4.999352 8.088985 11.135772 4.943809 6.700379 28 C 6.102536 10.023945 13.601478 7.517613 8.760587 29 C 6.319481 9.453190 12.360352 6.112339 7.844944 30 C 6.795676 10.348909 13.548197 7.315950 8.810272 31 C 8.223336 11.741038 14.810928 8.540899 10.043671 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341916 3.897981 7.469360 2.612435 2.077573 34 H 3.490571 2.316417 6.362786 3.368110 2.063723 35 H 4.398457 4.964133 6.967428 2.554003 5.232807 36 H 4.789700 3.913716 5.479509 3.127872 5.219423 37 H 3.803958 4.607047 7.098176 3.867519 5.975321 38 H 5.274532 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950934 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162560 6.238469 6.766763 44 H 8.093221 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719421 12.727621 7.093169 7.995638 46 H 4.932210 7.475989 10.218718 4.019426 6.054092 47 H 6.799630 10.878262 14.591817 8.554931 9.662093 48 H 7.142310 9.930980 12.481857 6.263179 8.147683 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674200 12.650140 0.000000 10 C 3.247225 3.008717 4.535006 10.416176 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586753 2.448054 3.626056 10.444371 1.555467 13 C 4.697322 3.474569 4.468205 11.870332 1.542534 14 C 3.052489 5.432120 7.084475 10.150870 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759617 12.967193 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781831 6.883251 4.474003 19 C 6.878145 5.297678 5.323387 14.271501 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064825 2.209483 1.327574 12.258992 3.632192 22 C 2.321093 6.534612 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714884 8.607154 5.409099 5.579325 25 C 6.408356 1.327067 1.358938 11.695080 4.164699 26 C 3.757855 7.888474 9.665878 4.843251 6.870241 27 C 2.842628 6.515060 8.589624 4.844805 5.639254 28 C 4.895244 8.738320 10.580278 3.518583 7.969276 29 C 4.230824 7.516231 9.603051 3.519605 6.931623 30 C 5.091923 8.578062 10.557865 2.596063 8.003274 31 C 6.489618 9.704172 11.686760 1.164350 9.321734 32 H 3.335391 5.007077 6.147705 10.969637 2.149660 33 H 2.957921 2.747693 4.170651 9.466815 2.167435 34 H 4.075260 3.319155 3.931936 11.134895 2.198860 35 H 2.833049 5.338358 7.228897 9.375884 2.851616 36 H 4.089923 5.568706 7.053261 11.119658 2.787020 37 H 3.282593 6.432908 8.040892 10.195366 3.518846 38 H 3.801313 1.947134 4.085216 9.735273 1.947685 39 H 5.317697 3.599024 5.011926 11.585569 2.724557 40 H 7.604724 6.132478 5.880424 15.105302 4.740463 41 H 7.619025 5.367095 5.931104 14.054797 4.728656 42 H 6.418987 3.239036 2.154567 12.872206 4.037363 43 H 3.364248 7.402627 8.756321 7.762801 5.882146 44 H 7.112237 2.106055 2.154156 11.845702 5.001516 45 H 4.120755 8.301568 9.920983 5.643160 7.162982 46 H 2.462678 5.782307 7.942736 5.661711 4.860364 47 H 5.860904 9.682854 11.445825 3.501050 8.947069 48 H 4.858205 7.650133 9.798740 3.502963 7.255013 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638762 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591962 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730863 8.383479 6.644469 4.749358 27 C 5.242611 5.839975 7.099695 5.413420 4.136186 28 C 7.390583 7.856042 9.488039 7.724267 5.998894 29 C 6.607683 7.104808 8.370361 6.689988 5.524623 30 C 7.574717 8.026860 9.489835 7.751243 6.330706 31 C 8.951730 9.348243 10.790283 9.061110 7.743967 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806113 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486651 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658976 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022420 45 H 6.384856 6.909169 8.651811 6.950476 4.881173 46 H 4.590375 5.244140 6.256781 4.654034 3.728597 47 H 8.329750 8.756544 10.470767 8.698825 6.895258 48 H 7.068123 7.532715 8.616772 7.017754 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349850 6.855400 4.591490 5.043050 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307499 9.221420 25 C 4.972002 4.410594 7.279358 5.656805 5.155040 26 C 9.167895 9.211535 2.517488 10.536945 10.579185 27 C 8.153775 7.632905 2.490905 9.461266 9.008459 28 C 10.364844 10.207635 3.789930 11.727266 11.589188 29 C 9.476035 8.802704 3.773090 10.767129 10.168906 30 C 10.511088 10.032136 4.287209 11.839920 11.410734 31 C 11.858171 11.251391 5.718908 13.173077 12.621009 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823938 4.176735 5.126413 35 H 4.571718 3.870864 4.128505 5.593718 5.021161 36 H 3.373487 3.036139 5.372132 4.159165 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131286 4.441386 5.401918 43 H 7.622852 8.392991 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291763 9.602753 2.749721 10.662286 10.943908 46 H 7.394412 6.676382 2.679860 8.657702 8.040718 47 H 11.294672 11.236337 4.664059 12.665498 12.616459 48 H 9.813415 8.882840 4.639856 11.050947 10.217110 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829235 2.544865 9.850677 0.000000 25 C 2.098493 7.726481 5.711972 7.948386 0.000000 26 C 8.877228 3.035533 11.155170 1.407115 9.067947 27 C 7.977305 3.786962 9.813485 1.406565 7.738744 28 C 9.904038 4.421827 12.262285 2.431996 9.878285 29 C 9.103175 4.971236 11.050359 2.432367 8.668812 30 C 10.013335 5.234325 12.222432 2.813037 9.702565 31 C 11.233133 6.642327 13.495421 4.244750 10.769630 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666767 3.883867 34 H 2.655749 4.670653 5.116851 6.078342 4.152483 35 H 6.452474 4.889326 5.753960 4.937973 6.579965 36 H 6.207439 5.794684 4.346024 6.429293 6.650976 37 H 7.053862 4.629770 5.959652 5.384820 7.646226 38 H 3.704292 5.724643 5.156100 5.649564 3.172738 39 H 4.723207 7.343028 3.376873 7.483335 4.339572 40 H 5.104226 8.546827 2.165152 10.016715 6.404863 41 H 5.822754 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209698 8.222026 3.157343 43 H 7.687296 1.079842 9.870390 2.952233 8.541922 44 H 3.143247 8.543548 6.314245 8.509136 1.081153 45 H 9.040882 2.737800 11.398057 2.167582 9.458988 46 H 7.373270 4.053386 8.911916 2.150086 7.028989 47 H 10.757173 5.080140 13.251017 3.414197 10.791314 48 H 9.418581 5.912397 11.202688 3.414756 8.755673 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751467 4.969806 6.850367 6.206411 7.053700 34 H 7.111166 6.530284 8.327105 7.835492 8.654847 35 H 6.278464 4.732875 7.223814 5.923431 7.078358 36 H 7.726434 6.404385 8.791220 7.649937 8.764961 37 H 6.548042 5.585602 7.652542 6.843515 7.788479 38 H 6.978015 5.294859 7.828811 6.367287 7.569187 39 H 8.874045 7.086651 9.762547 8.163965 9.453056 40 H 11.187059 10.279560 12.426386 11.612941 12.629382 41 H 11.281851 9.556412 12.219913 10.639967 11.934472 42 H 9.202252 8.531721 10.309941 9.714294 10.550335 43 H 2.925391 4.330669 4.264608 5.333168 5.312874 44 H 9.625802 8.149191 10.322754 8.955435 10.020521 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370985 3.258470 0.000000 34 H 10.015307 2.626676 1.778357 0.000000 35 H 8.323596 3.063800 4.285345 4.772423 0.000000 36 H 10.048725 2.501089 4.735473 4.551942 1.775492 37 H 9.102888 2.479090 4.868258 4.902487 1.773788 38 H 8.734727 4.050846 2.617917 3.475169 3.509057 39 H 10.603442 4.332201 4.555524 4.593097 3.573696 40 H 13.989381 4.506358 6.160430 4.656748 6.460750 41 H 13.082469 5.818783 6.625670 6.125802 5.584100 42 H 11.816741 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728049 5.461435 5.941632 44 H 10.988755 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864842 5.947547 7.128851 6.743537 46 H 4.604688 5.593553 4.493736 6.030708 3.873543 47 H 2.681454 8.978768 7.732695 9.162557 8.243648 48 H 2.681888 8.068781 6.699089 8.357954 6.136614 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736506 2.437530 0.000000 40 H 4.958317 6.157151 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737901 43 H 6.825421 5.583464 6.725471 8.406026 9.388541 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036317 6.761485 7.502186 9.376750 11.223383 46 H 5.574431 4.970733 4.392855 6.073553 9.528887 47 H 9.776797 8.567541 8.855667 10.818040 13.326408 48 H 7.894976 7.254302 6.452358 8.137881 11.955053 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.905000 4.173174 9.360458 0.000000 45 H 11.717499 9.243630 2.261382 10.099083 0.000000 46 H 8.541883 7.991226 4.803782 7.415852 4.302299 47 H 13.269029 11.115816 4.711872 11.241926 2.453860 48 H 10.584779 10.119041 6.354710 8.923335 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377574052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2266 2099. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000583 -0.000002681 -0.000001923 2 9 0.000000379 -0.000002361 -0.000000644 3 9 -0.000000073 0.000000569 -0.000000107 4 8 -0.000000223 0.000001259 0.000000518 5 7 -0.000000326 -0.000000977 0.000002729 6 7 0.000000156 -0.000000081 -0.000001222 7 7 -0.000000375 0.000000235 0.000003228 8 7 -0.000000455 -0.000001359 0.000004857 9 7 -0.000000367 0.000002911 -0.000000057 10 6 -0.000000029 -0.000000059 0.000000043 11 6 0.000000241 -0.000000435 -0.000001484 12 6 0.000000055 -0.000001335 0.000001188 13 6 -0.000000047 0.000000092 0.000000060 14 6 0.000000194 0.000000887 -0.000002529 15 6 0.000000316 -0.000000876 -0.000001479 16 6 0.000000215 -0.000001044 -0.000000276 17 6 -0.000000191 0.000001430 0.000000350 18 6 0.000000275 -0.000000786 -0.000001391 19 6 0.000000189 -0.000000925 -0.000000344 20 6 -0.000000242 0.000001616 0.000000249 21 6 -0.000000188 -0.000001867 0.000003453 22 6 0.000000511 -0.000002246 -0.000001707 23 6 -0.000000076 0.000000409 -0.000000036 24 6 0.000000171 -0.000000029 -0.000001046 25 6 -0.000000483 -0.000000009 0.000004488 26 6 0.000000212 -0.000000688 -0.000001273 27 6 -0.000000115 0.000001404 -0.000000608 28 6 0.000000106 0.000000065 -0.000001006 29 6 -0.000000216 0.000002177 -0.000000362 30 6 -0.000000119 0.000001514 -0.000000575 31 6 -0.000000308 0.000002269 -0.000000251 32 1 0.000000399 -0.000001320 -0.000001849 33 1 0.000000028 -0.000001311 0.000001252 34 1 0.000000208 -0.000002336 0.000000824 35 1 0.000000023 0.000001802 -0.000002179 36 1 0.000000163 0.000001210 -0.000002563 37 1 0.000000367 0.000000587 -0.000003619 38 1 -0.000000370 0.000001294 0.000001573 39 1 -0.000000385 0.000002342 0.000000566 40 1 0.000000318 -0.000001848 -0.000000625 41 1 -0.000000418 0.000002643 0.000000498 42 1 0.000000033 -0.000002927 0.000003064 43 1 0.000000636 -0.000003037 -0.000001891 44 1 -0.000000780 0.000000859 0.000005380 45 1 0.000000443 -0.000001786 -0.000001649 46 1 -0.000000206 0.000001924 -0.000000475 47 1 0.000000211 -0.000000455 -0.000001160 48 1 -0.000000439 0.000003277 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005380 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000022 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 19 20 61 DE= -4.37D-11 DEPred=-2.19D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00080 0.00239 0.00336 0.00355 0.00530 Eigenvalues --- 0.00732 0.00966 0.01333 0.01443 0.01486 Eigenvalues --- 0.01744 0.01805 0.01894 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02120 0.02130 Eigenvalues --- 0.02138 0.02150 0.02162 0.02180 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02271 0.02395 Eigenvalues --- 0.02447 0.02557 0.02961 0.03776 0.04535 Eigenvalues --- 0.04784 0.04918 0.05390 0.05514 0.05619 Eigenvalues --- 0.05652 0.05838 0.05971 0.06568 0.07251 Eigenvalues --- 0.07963 0.08233 0.08305 0.09419 0.12613 Eigenvalues --- 0.13923 0.15109 0.15539 0.15972 0.15997 Eigenvalues --- 0.16002 0.16002 0.16006 0.16009 0.16021 Eigenvalues --- 0.16048 0.16081 0.16126 0.16230 0.17065 Eigenvalues --- 0.18120 0.18880 0.19580 0.20048 0.21975 Eigenvalues --- 0.22384 0.22724 0.23091 0.23861 0.23968 Eigenvalues --- 0.24088 0.24419 0.24875 0.24932 0.24999 Eigenvalues --- 0.25173 0.25467 0.25758 0.25960 0.26324 Eigenvalues --- 0.26757 0.28490 0.28721 0.29379 0.30681 Eigenvalues --- 0.31548 0.31797 0.32761 0.34431 0.34456 Eigenvalues --- 0.34555 0.34658 0.34731 0.34834 0.35037 Eigenvalues --- 0.35203 0.35436 0.35474 0.35493 0.35534 Eigenvalues --- 0.35629 0.35677 0.35702 0.35979 0.36069 Eigenvalues --- 0.36130 0.40825 0.41311 0.41447 0.41723 Eigenvalues --- 0.41937 0.42810 0.44040 0.44492 0.45131 Eigenvalues --- 0.45690 0.46148 0.46469 0.46801 0.47147 Eigenvalues --- 0.47209 0.48182 0.49314 0.49572 0.51118 Eigenvalues --- 0.51301 0.52986 0.53756 0.55068 0.59621 Eigenvalues --- 0.62106 0.64162 1.25493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.21070382D-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: 0.68211 0.31789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 0.00000 -0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 -0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 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-0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.555957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785102 2.573011 2 9 0 -3.575942 -1.125951 1.748583 3 9 0 -7.051388 -1.125027 -1.411081 4 8 0 -0.882150 0.266440 -1.285303 5 7 0 -2.115590 2.064144 0.705496 6 7 0 1.549896 -1.023392 0.242606 7 7 0 -1.794346 2.768367 -0.416002 8 7 0 -3.442153 3.817348 0.726056 9 7 0 8.661458 1.011308 -1.651980 10 6 0 -1.571929 -0.220247 -0.149370 11 6 0 -0.893978 -1.578997 0.258528 12 6 0 -1.436424 0.809748 1.008311 13 6 0 -3.058004 -0.467618 -0.480733 14 6 0 -0.817066 -2.549935 -0.934186 15 6 0 0.478253 -1.405637 0.870542 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548267 -0.266486 -1.777161 18 6 0 2.663828 -0.995032 1.065034 19 6 0 -5.327197 -1.132321 0.191435 20 6 0 -4.886037 -0.481842 -2.108330 21 6 0 -3.098637 2.706282 1.366353 22 6 0 2.423530 -1.376952 2.363746 23 6 0 -5.753536 -0.911338 -1.112612 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620984 3.804829 -0.356643 26 6 0 5.141464 -0.594443 1.261487 27 6 0 4.024925 -0.131236 -0.833880 28 6 0 6.350351 -0.188764 0.714249 29 6 0 5.229251 0.276380 -1.392265 30 6 0 6.403535 0.251202 -0.620686 31 6 0 7.648664 0.670277 -1.189751 32 1 0 -1.535274 -2.019416 1.026507 33 1 0 -0.376971 1.023145 1.163575 34 1 0 -1.864324 0.423986 1.932566 35 1 0 -0.165978 -2.147807 -1.711269 36 1 0 -1.809388 -2.719932 -1.358777 37 1 0 -0.415362 -3.512142 -0.605502 38 1 0 -1.066910 1.224725 -1.353732 39 1 0 -2.850963 0.060748 -2.538580 40 1 0 -6.007417 -1.468682 0.964115 41 1 0 -5.253124 -0.322709 -3.115595 42 1 0 -3.519730 2.338873 2.291384 43 1 0 3.112713 -1.438323 3.192793 44 1 0 -2.623623 4.572573 -1.117861 45 1 0 5.124516 -0.935481 2.290774 46 1 0 3.117004 -0.112150 -1.424303 47 1 0 7.255031 -0.211790 1.311690 48 1 0 5.267180 0.615125 -2.421828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668650 4.289490 6.325464 0.000000 5 N 5.155649 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343472 8.759400 3.148495 4.814866 7 N 6.016605 4.798461 6.617037 2.801326 1.362676 8 N 7.243451 5.049720 6.482361 4.817482 2.198617 9 N 9.385265 12.879661 15.859240 9.579653 11.082009 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743188 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157604 7.872740 3.048640 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437269 5.686006 19 C 6.570209 2.343426 2.353921 4.888326 4.560270 20 C 7.450215 4.123955 2.364019 4.155528 4.698409 21 C 6.043802 3.880712 6.165817 4.230475 1.347388 22 C 1.724365 6.036148 10.202296 5.190743 5.932499 23 C 7.535926 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226920 6.624420 25 C 7.160304 5.445779 6.711468 4.050451 2.100844 26 C 4.724799 8.747167 12.493589 6.596301 7.748680 27 C 4.999352 8.088989 11.135774 4.943815 6.700395 28 C 6.102536 10.023944 13.601478 7.517612 8.760583 29 C 6.319481 9.453194 12.360355 6.112345 7.844960 30 C 6.795677 10.348910 13.548198 7.315952 8.810279 31 C 8.223336 11.741040 14.810929 8.540902 10.043679 32 H 2.778626 2.341794 6.096661 3.316048 4.137061 33 H 3.341913 3.897981 7.469360 2.612435 2.077573 34 H 3.490567 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967428 2.554004 5.232807 36 H 4.789700 3.913716 5.479509 3.127872 5.219422 37 H 3.803961 4.607047 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964481 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950930 3.507535 6.178953 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238468 6.766762 44 H 8.093218 6.449542 7.221754 4.647962 3.142443 45 H 4.454132 8.719416 12.727619 7.093164 7.995623 46 H 4.932211 7.475996 10.218722 4.019439 6.054118 47 H 6.799630 10.878259 14.591816 8.554928 9.662084 48 H 7.142311 9.930986 12.481861 6.263189 8.147706 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674210 12.650151 0.000000 10 C 3.247226 3.008717 4.535006 10.416179 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586755 2.448054 3.626055 10.444376 1.555467 13 C 4.697323 3.474568 4.468204 11.870334 1.542534 14 C 3.052488 5.432121 7.084475 10.150867 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759616 12.967195 2.584976 17 C 5.535669 3.760229 4.791144 12.277045 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878146 5.297677 5.323386 14.271503 3.879441 20 C 6.873239 4.794412 5.348045 13.637170 3.858662 21 C 6.064827 2.209483 1.327574 12.259001 3.632192 22 C 2.321093 6.534612 8.004312 7.793689 4.859775 23 C 7.428950 5.449833 5.575273 14.552648 4.346410 24 C 2.463842 6.714888 8.607158 5.409099 5.579327 25 C 6.408358 1.327067 1.358938 11.695092 4.164699 26 C 3.757855 7.888468 9.665871 4.843251 6.870239 27 C 2.842628 6.515078 8.589643 4.844805 5.639260 28 C 4.895244 8.738317 10.580274 3.518583 7.969275 29 C 4.230823 7.516250 9.603071 3.519605 6.931629 30 C 5.091923 8.578070 10.557873 2.596063 8.003276 31 C 6.489618 9.704181 11.686770 1.164350 9.321736 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957924 2.747693 4.170652 9.466821 2.167435 34 H 4.075262 3.319155 3.931936 11.134900 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089922 5.568706 7.053261 11.119656 2.787020 37 H 3.282591 6.432908 8.040892 10.195361 3.518846 38 H 3.801315 1.947134 4.085216 9.735279 1.947684 39 H 5.317698 3.599024 5.011925 11.585571 2.724557 40 H 7.604724 6.132477 5.880422 15.105304 4.740463 41 H 7.619026 5.367094 5.931103 14.054799 4.728656 42 H 6.418989 3.239036 2.154567 12.872214 4.037363 43 H 3.364248 7.402626 8.756319 7.762802 5.882145 44 H 7.112240 2.106055 2.154156 11.845715 5.001516 45 H 4.120756 8.301553 9.920965 5.643160 7.162977 46 H 2.462677 5.782337 7.942767 5.661711 4.860374 47 H 5.860904 9.682845 11.445814 3.501050 8.947066 48 H 4.858205 7.650160 9.798770 3.502963 7.255021 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944836 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591964 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185484 26 C 6.196921 6.730858 8.383477 6.644472 4.749359 27 C 5.242611 5.839987 7.099700 5.413413 4.136185 28 C 7.390583 7.856039 9.488039 7.724269 5.998895 29 C 6.607683 7.104820 8.370365 6.689981 5.524623 30 C 7.574717 8.026865 9.489837 7.751241 6.330706 31 C 8.951730 9.348249 10.790285 9.061108 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156434 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486651 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658976 43 H 4.968225 5.524529 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098838 7.350341 7.022420 45 H 6.384857 6.909158 8.651808 6.950484 4.881174 46 H 4.590374 5.244160 6.256789 4.654022 3.728596 47 H 8.329750 8.756538 10.470764 8.698829 6.895259 48 H 7.068122 7.532731 8.616779 7.017745 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349850 6.855401 4.591490 5.043050 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850350 1.474339 9.307500 9.221421 25 C 4.972001 4.410593 7.279359 5.656804 5.155039 26 C 9.167893 9.211534 2.517488 10.536944 10.579184 27 C 8.153779 7.632909 2.490905 9.461270 9.008462 28 C 10.364843 10.207634 3.789930 11.727266 11.589187 29 C 9.476039 8.802708 3.773090 10.767133 10.168909 30 C 10.511090 10.032138 4.287209 11.839922 11.410736 31 C 11.858173 11.251393 5.718908 13.173079 12.621011 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823938 4.176735 5.126414 35 H 4.571718 3.870864 4.128505 5.593717 5.021161 36 H 3.373487 3.036139 5.372132 4.159165 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969523 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131286 4.441386 5.401918 43 H 7.622851 8.392990 2.219315 8.962916 9.643483 44 H 5.862601 4.970527 7.982506 6.447432 5.625537 45 H 9.291759 9.602750 2.749722 10.662283 10.943906 46 H 7.394419 6.676389 2.679860 8.657707 8.040724 47 H 11.294670 11.236335 4.664060 12.665497 12.616458 48 H 9.813421 8.882846 4.639856 11.050952 10.217116 21 22 23 24 25 21 C 0.000000 22 C 6.939879 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829238 2.544865 9.850678 0.000000 25 C 2.098493 7.726480 5.711970 7.948390 0.000000 26 C 8.877220 3.035533 11.155169 1.407115 9.067940 27 C 7.977322 3.786963 9.813488 1.406565 7.738764 28 C 9.904034 4.421827 12.262284 2.431996 9.878281 29 C 9.103192 4.971237 11.050362 2.432367 8.668832 30 C 10.013342 5.234326 12.222433 2.813037 9.702573 31 C 11.233141 6.642328 13.495423 4.244750 10.769641 32 H 4.989170 4.227658 4.857716 5.705385 6.083888 33 H 3.206483 3.878618 6.150667 4.666770 3.883867 34 H 2.655749 4.670651 5.116852 6.078343 4.152483 35 H 6.452474 4.889327 5.753960 4.937973 6.579965 36 H 6.207438 5.794684 4.346023 6.429293 6.650975 37 H 7.053862 4.629771 5.959652 5.384819 7.646226 38 H 3.704293 5.724643 5.156100 5.649566 3.172739 39 H 4.723207 7.343028 3.376873 7.483337 4.339571 40 H 5.104225 8.546826 2.165152 10.016716 6.404861 41 H 5.822754 9.490291 2.146821 9.898796 5.619302 42 H 1.080736 7.009631 5.209698 8.222028 3.157343 43 H 7.687294 1.079842 9.870390 2.952233 8.541921 44 H 3.143247 8.543547 6.314243 8.509141 1.081153 45 H 9.040865 2.737800 11.398054 2.167582 9.458971 46 H 7.373297 4.053387 8.911921 2.150086 7.029021 47 H 10.757163 5.080140 13.251016 3.414197 10.791303 48 H 9.418607 5.912397 11.202693 3.414756 8.755703 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159713 8.101349 7.541879 8.419836 33 H 5.751461 4.969820 6.850363 6.206425 7.053705 34 H 7.111161 6.530294 8.327102 7.835502 8.654851 35 H 6.278468 4.732868 7.223817 5.923424 7.078356 36 H 7.726437 6.404379 8.791222 7.649931 8.764960 37 H 6.548048 5.585591 7.652546 6.843505 7.788476 38 H 6.978012 5.294871 7.828809 6.367299 7.569191 39 H 8.874045 7.086655 9.762547 8.163969 9.453059 40 H 11.187058 10.279563 12.426385 11.612944 12.629383 41 H 11.281851 9.556415 12.219913 10.639971 11.934473 42 H 9.202245 8.531736 10.309937 9.714310 10.550342 43 H 2.925390 4.330670 4.264608 5.333169 5.312874 44 H 9.625796 8.149212 10.322750 8.955457 10.020530 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370991 3.258470 0.000000 34 H 10.015311 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285345 4.772423 0.000000 36 H 10.048723 2.501088 4.735473 4.551942 1.775492 37 H 9.102884 2.479090 4.868258 4.902487 1.773788 38 H 8.734732 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332201 4.555524 4.593097 3.573696 40 H 13.989383 4.506358 6.160430 4.656749 6.460750 41 H 13.082471 5.818783 6.625669 6.125802 5.584100 42 H 11.816748 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728048 5.461433 5.941633 44 H 10.988766 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864844 5.947533 7.128839 6.743546 46 H 4.604688 5.593552 4.493759 6.030724 3.873529 47 H 2.681454 8.978769 7.732687 9.162550 8.243653 48 H 2.681888 8.068780 6.699108 8.357968 6.136604 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381975 4.737901 43 H 6.825422 5.583465 6.725471 8.406026 9.388540 44 H 7.341775 8.396520 3.699606 4.735683 7.230591 45 H 8.036324 6.761497 7.502178 9.376747 11.223380 46 H 5.574420 4.970714 4.392875 6.073560 9.528892 47 H 9.776802 8.567548 8.855662 10.818039 13.326406 48 H 7.894967 7.254286 6.452375 8.137887 11.955058 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685638 0.000000 44 H 5.904999 4.173174 9.360458 0.000000 45 H 11.717497 9.243613 2.261380 10.099066 0.000000 46 H 8.541888 7.991250 4.803783 7.415885 4.302299 47 H 13.269028 11.115806 4.711871 11.241915 2.453859 48 H 10.584784 10.119065 6.354711 8.923369 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376578924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1457 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000595 -0.000002678 -0.000001921 2 9 0.000000385 -0.000002369 -0.000000595 3 9 -0.000000062 0.000000570 -0.000000101 4 8 -0.000000234 0.000001252 0.000000505 5 7 -0.000000201 -0.000001057 0.000002644 6 7 0.000000143 -0.000000072 -0.000001231 7 7 -0.000000441 0.000000210 0.000003319 8 7 -0.000000430 -0.000001250 0.000004727 9 7 -0.000000327 0.000002929 -0.000000075 10 6 0.000000004 -0.000000055 0.000000102 11 6 0.000000231 -0.000000408 -0.000001474 12 6 0.000000031 -0.000001288 0.000001173 13 6 -0.000000013 0.000000103 0.000000023 14 6 0.000000199 0.000000883 -0.000002534 15 6 0.000000317 -0.000000890 -0.000001491 16 6 0.000000175 -0.000001049 -0.000000288 17 6 -0.000000243 0.000001428 0.000000308 18 6 0.000000265 -0.000000811 -0.000001343 19 6 0.000000152 -0.000000925 -0.000000368 20 6 -0.000000248 0.000001604 0.000000287 21 6 -0.000000161 -0.000001899 0.000003440 22 6 0.000000492 -0.000002249 -0.000001706 23 6 -0.000000035 0.000000424 -0.000000059 24 6 0.000000135 -0.000000022 -0.000001088 25 6 -0.000000537 0.000000006 0.000004548 26 6 0.000000308 -0.000000685 -0.000001265 27 6 -0.000000092 0.000001438 -0.000000660 28 6 0.000000128 0.000000094 -0.000001119 29 6 -0.000000136 0.000002182 -0.000000286 30 6 -0.000000071 0.000001528 -0.000000581 31 6 -0.000000503 0.000002200 -0.000000166 32 1 0.000000406 -0.000001325 -0.000001849 33 1 0.000000018 -0.000001315 0.000001256 34 1 0.000000210 -0.000002342 0.000000821 35 1 0.000000027 0.000001805 -0.000002183 36 1 0.000000157 0.000001209 -0.000002564 37 1 0.000000368 0.000000584 -0.000003617 38 1 -0.000000365 0.000001297 0.000001573 39 1 -0.000000377 0.000002338 0.000000577 40 1 0.000000325 -0.000001846 -0.000000619 41 1 -0.000000413 0.000002640 0.000000506 42 1 0.000000005 -0.000002942 0.000003119 43 1 0.000000641 -0.000003031 -0.000001896 44 1 -0.000000779 0.000000848 0.000005391 45 1 0.000000437 -0.000001814 -0.000001638 46 1 -0.000000210 0.000001939 -0.000000462 47 1 0.000000184 -0.000000479 -0.000001168 48 1 -0.000000457 0.000003292 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005391 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000021 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 DE= 3.96D-11 DEPred=-3.56D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00082 0.00240 0.00335 0.00378 0.00524 Eigenvalues --- 0.00731 0.00967 0.01330 0.01432 0.01482 Eigenvalues --- 0.01745 0.01799 0.01889 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02113 0.02120 0.02130 Eigenvalues --- 0.02137 0.02150 0.02162 0.02178 0.02192 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02395 Eigenvalues --- 0.02447 0.02562 0.02958 0.03776 0.04617 Eigenvalues --- 0.04773 0.04910 0.05398 0.05513 0.05620 Eigenvalues --- 0.05683 0.05841 0.05932 0.06562 0.07255 Eigenvalues --- 0.07975 0.08208 0.08304 0.09417 0.12598 Eigenvalues --- 0.13921 0.15115 0.15506 0.15972 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16009 0.16021 Eigenvalues --- 0.16048 0.16081 0.16127 0.16230 0.17057 Eigenvalues --- 0.18123 0.18871 0.19622 0.20146 0.21977 Eigenvalues --- 0.22392 0.22731 0.23036 0.23864 0.23971 Eigenvalues --- 0.24049 0.24420 0.24886 0.24931 0.25002 Eigenvalues --- 0.25164 0.25467 0.25757 0.25959 0.26330 Eigenvalues --- 0.26727 0.28477 0.28746 0.29398 0.30662 Eigenvalues --- 0.31516 0.31807 0.33028 0.34432 0.34467 Eigenvalues --- 0.34556 0.34669 0.34727 0.34844 0.35040 Eigenvalues --- 0.35205 0.35436 0.35462 0.35494 0.35535 Eigenvalues --- 0.35628 0.35675 0.35700 0.35986 0.36071 Eigenvalues --- 0.36180 0.40778 0.41268 0.41489 0.41705 Eigenvalues --- 0.41932 0.42811 0.44076 0.44516 0.45129 Eigenvalues --- 0.45673 0.46150 0.46475 0.46797 0.47145 Eigenvalues --- 0.47199 0.48185 0.49315 0.49557 0.50879 Eigenvalues --- 0.51285 0.52933 0.53730 0.55035 0.59596 Eigenvalues --- 0.62212 0.64095 1.25391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.83450758D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.24627397D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 -0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 -0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 -0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11305 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00001 -0.00001 3.13550 D5 -2.79576 -0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 -0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 -0.00000 0.00000 0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D13 2.12956 0.00000 0.00000 0.00000 0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 0.00000 0.00000 -2.06334 D15 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D16 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D19 0.02357 0.00000 0.00000 -0.00000 -0.00000 0.02357 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00500 0.00000 0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13434 D24 0.00611 -0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 -0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 0.00000 0.00000 -0.00000 -0.00000 -0.92236 D31 1.25291 -0.00000 0.00000 -0.00000 -0.00000 1.25291 D32 -2.98310 0.00000 0.00000 -0.00000 -0.00000 -2.98310 D33 -2.99005 0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 0.00000 -0.00000 -0.00000 1.23240 D36 1.17194 0.00000 0.00000 -0.00000 -0.00000 1.17194 D37 -2.93597 -0.00000 0.00000 -0.00000 -0.00000 -2.93598 D38 -0.88880 0.00000 0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 0.00000 0.00000 1.14987 D40 -0.93642 0.00000 0.00000 0.00000 0.00000 -0.93642 D41 -3.03653 -0.00000 0.00000 0.00000 0.00000 -3.03653 D42 -3.08645 -0.00000 0.00000 0.00000 0.00000 -3.08645 D43 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D44 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D45 -0.97639 -0.00000 0.00000 0.00000 0.00000 -0.97639 D46 -3.06268 0.00000 0.00000 0.00000 0.00000 -3.06268 D47 1.12039 -0.00000 0.00000 0.00000 0.00000 1.12039 D48 -3.10015 0.00000 0.00000 0.00000 0.00000 -3.10014 D49 0.04647 0.00000 0.00000 0.00000 0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 D54 1.12803 0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 -0.00000 0.00000 0.00000 0.00000 -1.08109 D58 3.09719 -0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 -0.00000 0.00000 0.00000 0.00000 1.01030 D60 -3.12105 0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96327 0.00000 0.00000 0.00000 0.00000 1.96328 D64 -1.21808 0.00000 0.00000 0.00000 0.00000 -1.21808 D65 -2.13020 0.00000 0.00000 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-0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D87 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07699 0.00000 0.00000 0.00006 0.00006 -3.07693 D90 0.06526 0.00000 0.00000 0.00006 0.00006 0.06532 D91 0.06714 0.00000 0.00000 0.00006 0.00006 0.06721 D92 -3.07380 0.00000 0.00000 0.00006 0.00006 -3.07373 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00816 0.00000 0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13407 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00001 -0.00001 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.819034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785094 2.573022 2 9 0 -3.575945 -1.125938 1.748588 3 9 0 -7.051385 -1.125036 -1.411082 4 8 0 -0.882148 0.266430 -1.285304 5 7 0 -2.115589 2.064148 0.705483 6 7 0 1.549895 -1.023391 0.242613 7 7 0 -1.794344 2.768363 -0.416020 8 7 0 -3.442149 3.817354 0.726031 9 7 0 8.661451 1.011323 -1.651979 10 6 0 -1.571929 -0.220249 -0.149368 11 6 0 -0.893978 -1.578997 0.258539 12 6 0 -1.436423 0.809753 1.008307 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817068 -2.549943 -0.934169 15 6 0 0.478253 -1.405634 0.870551 16 6 0 -3.986881 -0.904006 0.469167 17 6 0 -3.548264 -0.266499 -1.777161 18 6 0 2.663828 -0.995032 1.065039 19 6 0 -5.327198 -1.132318 0.191438 20 6 0 -4.886034 -0.481857 -2.108332 21 6 0 -3.098635 2.706291 1.366335 22 6 0 2.423532 -1.376948 2.363752 23 6 0 -5.753535 -0.911345 -1.112612 24 6 0 3.958284 -0.571921 0.500206 25 6 0 -2.620980 3.804827 -0.356667 26 6 0 5.141477 -0.594508 1.261466 27 6 0 4.024909 -0.131169 -0.833857 28 6 0 6.350362 -0.188825 0.714228 29 6 0 5.229234 0.276452 -1.392241 30 6 0 6.403531 0.251209 -0.620685 31 6 0 7.648658 0.670288 -1.189750 32 1 0 -1.535275 -2.019410 1.026521 33 1 0 -0.376971 1.023150 1.163570 34 1 0 -1.864324 0.423997 1.932563 35 1 0 -0.165980 -2.147821 -1.711254 36 1 0 -1.809390 -2.719942 -1.358759 37 1 0 -0.415365 -3.512148 -0.605478 38 1 0 -1.066908 1.224715 -1.353739 39 1 0 -2.850958 0.060729 -2.538582 40 1 0 -6.007419 -1.468673 0.964119 41 1 0 -5.253119 -0.322732 -3.115599 42 1 0 -3.519729 2.338888 2.291368 43 1 0 3.112716 -1.438312 3.192798 44 1 0 -2.623618 4.572566 -1.117891 45 1 0 5.124540 -0.935606 2.290734 46 1 0 3.116979 -0.112035 -1.424263 47 1 0 7.255052 -0.211902 1.311652 48 1 0 5.267152 0.615249 -2.421788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463828 0.000000 3 F 8.794692 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155655 3.660240 6.246025 2.952354 0.000000 6 N 2.575441 5.343473 8.759398 3.148492 4.814864 7 N 6.016610 4.798459 6.617038 2.801326 1.362676 8 N 7.243457 5.049719 6.482365 4.817482 2.198617 9 N 9.385263 12.879659 15.859234 9.579645 11.081997 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395887 2.406074 3.868409 12 C 3.743193 2.978669 6.412850 2.421378 1.458244 13 C 5.064397 2.381493 4.152692 2.433210 2.950442 14 C 3.921299 4.103216 6.412840 2.838924 5.066009 15 C 1.767061 4.157607 7.872740 3.048639 4.335279 16 C 5.267601 1.361998 3.602135 3.753326 3.516748 17 C 6.308919 3.629092 3.625322 2.762989 3.694319 18 C 2.553012 6.278467 10.026637 4.437268 5.686008 19 C 6.570214 2.343426 2.353921 4.888326 4.560271 20 C 7.450217 4.123955 2.364019 4.155527 4.698410 21 C 6.043809 3.880711 6.165820 4.230476 1.347388 22 C 1.724365 6.036154 10.202298 5.190744 5.932505 23 C 7.535930 3.602001 1.348764 5.014717 5.039214 24 C 3.998642 7.657023 11.188019 5.226917 6.624419 25 C 7.160309 5.445778 6.711470 4.050451 2.100844 26 C 4.724799 8.747179 12.493593 6.596310 7.748714 27 C 4.999352 8.088978 11.135765 4.943794 6.700351 28 C 6.102536 10.023954 13.601480 7.517618 8.760610 29 C 6.319480 9.453184 12.360345 6.112326 7.844917 30 C 6.795676 10.348910 13.548194 7.315946 8.810270 31 C 8.223335 11.741038 14.810924 8.540895 10.043668 32 H 2.778627 2.341796 6.096662 3.316048 4.137061 33 H 3.341919 3.897982 7.469360 2.612435 2.077573 34 H 3.490574 2.316418 6.362788 3.368110 2.063723 35 H 4.398456 4.964133 6.967424 2.554004 5.232807 36 H 4.789699 3.913716 5.479506 3.127873 5.219422 37 H 3.803957 4.607048 7.098174 3.867519 5.975321 38 H 5.274533 4.630904 6.429509 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883093 40 H 6.964487 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490169 42 H 5.950938 3.507534 6.178956 4.903519 2.135913 43 H 2.456338 6.849927 11.162563 6.238468 6.766767 44 H 8.093223 6.449541 7.221756 4.647962 3.142443 45 H 4.454132 8.719437 12.727627 7.093182 7.995687 46 H 4.932210 7.475975 10.218707 4.019398 6.054035 47 H 6.799630 10.878275 14.591821 8.554941 9.662130 48 H 7.142310 9.930969 12.481846 6.263159 8.147637 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674195 12.650134 0.000000 10 C 3.247225 3.008716 4.535007 10.416174 0.000000 11 C 2.506285 4.490571 5.986011 10.082959 1.572323 12 C 3.586753 2.448054 3.626055 10.444368 1.555467 13 C 4.697321 3.474568 4.468206 11.870329 1.542534 14 C 3.052489 5.432120 7.084475 10.150872 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367731 4.759617 12.967191 2.584977 17 C 5.535666 3.760230 4.791147 12.277037 2.560811 18 C 1.384932 6.019300 7.781834 6.883250 4.474003 19 C 6.878145 5.297676 5.323387 14.271499 3.879441 20 C 6.873236 4.794413 5.348049 13.637162 3.858662 21 C 6.064826 2.209483 1.327574 12.258987 3.632192 22 C 2.321093 6.534617 8.004318 7.793688 4.859777 23 C 7.428948 5.449833 5.575276 14.552642 4.346410 24 C 2.463842 6.714886 8.607156 5.409098 5.579325 25 C 6.408356 1.327067 1.358938 11.695073 4.164699 26 C 3.757854 7.888502 9.665912 4.843251 6.870250 27 C 2.842630 6.515027 8.589589 4.844805 5.639242 28 C 4.895243 8.738344 10.580306 3.518583 7.969283 29 C 4.230825 7.516201 9.603018 3.519604 6.931613 30 C 5.091923 8.578059 10.557862 2.596063 8.003272 31 C 6.489617 9.704168 11.686755 1.164350 9.321731 32 H 3.335391 5.007076 6.147705 10.969637 2.149660 33 H 2.957923 2.747694 4.170651 9.466812 2.167434 34 H 4.075262 3.319155 3.931936 11.134893 2.198860 35 H 2.833048 5.338358 7.228897 9.375886 2.851616 36 H 4.089923 5.568705 7.053261 11.119660 2.787020 37 H 3.282592 6.432908 8.040892 10.195369 3.518846 38 H 3.801312 1.947134 4.085216 9.735269 1.947684 39 H 5.317694 3.599025 5.011929 11.585563 2.724556 40 H 7.604725 6.132476 5.880424 15.105301 4.740463 41 H 7.619022 5.367096 5.931108 14.054791 4.728656 42 H 6.418988 3.239036 2.154567 12.872202 4.037363 43 H 3.364248 7.402630 8.756325 7.762799 5.882147 44 H 7.112237 2.106055 2.154156 11.845695 5.001516 45 H 4.120752 8.301618 9.921042 5.643160 7.162997 46 H 2.462681 5.782243 7.942670 5.661710 4.860341 47 H 5.860903 9.682892 11.445871 3.501049 8.947080 48 H 4.858207 7.650081 9.798682 3.502963 7.254996 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511115 17 C 3.593321 3.657461 1.400548 3.658440 4.951853 18 C 3.694515 4.480238 5.950371 4.304790 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768889 4.825091 2.447648 4.712974 6.205052 21 C 4.944837 2.547153 3.672469 6.174614 5.472463 22 C 3.934288 4.638766 6.242210 4.770083 2.452465 23 C 5.093241 5.108613 2.803936 5.204378 6.558386 24 C 4.961558 5.591964 7.085295 5.364139 3.597617 25 C 5.687405 3.498113 4.296534 6.631041 6.185484 26 C 6.196918 6.730885 8.383485 6.644456 4.749357 27 C 5.242613 5.839953 7.099686 5.413434 4.136187 28 C 7.390581 7.856059 9.488044 7.724257 5.998894 29 C 6.607685 7.104789 8.370352 6.690000 5.524624 30 C 7.574717 8.026859 9.489833 7.751244 6.330706 31 C 8.951730 9.348241 10.790280 9.061111 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591575 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722979 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787131 3.891319 2.134659 3.677834 4.985585 40 H 5.163070 5.107561 3.433475 5.631375 6.486653 41 H 5.653770 5.732040 3.432499 5.421960 7.064750 42 H 5.135833 2.885249 3.971678 6.450515 5.658978 43 H 4.968226 5.524533 7.246712 5.806099 3.512022 44 H 6.536661 4.482065 5.098839 7.350341 7.022420 45 H 6.384852 6.909207 8.651823 6.950452 4.881171 46 H 4.590379 5.244097 6.256763 4.654064 3.728598 47 H 8.329747 8.756572 10.470775 8.698808 6.895257 48 H 7.068125 7.532683 8.616758 7.017776 6.152806 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824674 4.349852 6.855403 4.591491 5.043053 22 C 6.701233 7.351368 1.374866 8.053111 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850347 1.474339 9.307500 9.221417 25 C 4.972002 4.410596 7.279360 5.656804 5.155042 26 C 9.167902 9.211538 2.517488 10.536951 10.579187 27 C 8.153768 7.632895 2.490905 9.461259 9.008450 28 C 10.364850 10.207637 3.789930 11.727271 11.589189 29 C 9.476028 8.802695 3.773090 10.767123 10.168897 30 C 10.511087 10.032132 4.287209 11.839919 11.410730 31 C 11.858169 11.251386 5.718907 13.173075 12.621004 32 H 2.750480 3.871105 4.322418 3.982835 4.839313 33 H 4.150612 4.513114 3.650921 5.485967 5.770792 34 H 2.900063 4.132129 4.823941 4.176736 5.126415 35 H 4.571717 3.870860 4.128503 5.593715 5.021157 36 H 3.373485 3.036137 5.372130 4.159163 3.877708 37 H 4.551153 4.660701 4.313691 5.515865 5.606078 38 H 4.047305 2.925770 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671850 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749001 4.831334 7.131289 4.441387 5.401921 43 H 7.622855 8.392991 2.219315 8.962920 9.643484 44 H 5.862601 4.970530 7.982507 6.447433 5.625540 45 H 9.291775 9.602760 2.749720 10.662296 10.943914 46 H 7.394398 6.676365 2.679861 8.657689 8.040704 47 H 11.294682 11.236342 4.664059 12.665507 12.616463 48 H 9.813403 8.882825 4.639856 11.050936 10.217098 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126495 8.897545 0.000000 24 C 7.829238 2.544864 9.850676 0.000000 25 C 2.098493 7.726485 5.711973 7.948388 0.000000 26 C 8.877258 3.035534 11.155174 1.407115 9.067978 27 C 7.977274 3.786961 9.813478 1.406565 7.738709 28 C 9.904064 4.421827 12.262287 2.431996 9.878312 29 C 9.103146 4.971235 11.050352 2.432367 8.668778 30 C 10.013333 5.234324 12.222429 2.813036 9.702561 31 C 11.233129 6.642326 13.495418 4.244749 10.769625 32 H 4.989170 4.227659 4.857717 5.705385 6.083889 33 H 3.206483 3.878624 6.150668 4.666770 3.883867 34 H 2.655749 4.670657 5.116853 6.078344 4.152483 35 H 6.452474 4.889324 5.753956 4.937972 6.579965 36 H 6.207438 5.794682 4.346020 6.429293 6.650976 37 H 7.053862 4.629767 5.959649 5.384819 7.646226 38 H 3.704293 5.724645 5.156100 5.649563 3.172739 39 H 4.723210 7.343027 3.376873 7.483332 4.339575 40 H 5.104226 8.546831 2.165152 10.016717 6.404862 41 H 5.822757 9.490291 2.146821 9.898792 5.619306 42 H 1.080736 7.009639 5.209701 8.222029 3.157343 43 H 7.687300 1.079842 9.870393 2.952232 8.541925 44 H 3.143247 8.543552 6.314245 8.509137 1.081153 45 H 9.040937 2.737802 11.398064 2.167582 9.459044 46 H 7.373211 4.053385 8.911904 2.150086 7.028921 47 H 10.757216 5.080141 13.251023 3.414197 10.791358 48 H 9.418531 5.912395 11.202677 3.414756 8.755613 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831146 6.159716 8.101348 7.541881 8.419836 33 H 5.751493 4.969781 6.850387 6.206389 7.053699 34 H 7.111186 6.530265 8.327122 7.835475 8.654846 35 H 6.278450 4.732891 7.223803 5.923445 7.078358 36 H 7.726422 6.404398 8.791210 7.649949 8.764962 37 H 6.548022 5.585625 7.652526 6.843536 7.788481 38 H 6.978031 5.294837 7.828823 6.367267 7.569184 39 H 8.874047 7.086640 9.762548 8.163954 9.453051 40 H 11.187066 10.279555 12.426391 11.612935 12.629382 41 H 11.281852 9.556403 12.219913 10.639958 11.934466 42 H 9.202282 8.531693 10.309966 9.714267 10.550334 43 H 2.925392 4.330667 4.264608 5.333166 5.312872 44 H 9.625834 8.149154 10.322781 8.955398 10.020516 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370983 3.258469 0.000000 34 H 10.015305 2.626675 1.778357 0.000000 35 H 8.323598 3.063800 4.285346 4.772423 0.000000 36 H 10.048726 2.501088 4.735473 4.551941 1.775492 37 H 9.102891 2.479090 4.868258 4.902487 1.773788 38 H 8.734723 4.050845 2.617917 3.475169 3.509057 39 H 10.603436 4.332200 4.555524 4.593098 3.573692 40 H 13.989380 4.506360 6.160431 4.656750 6.460749 41 H 13.082463 5.818783 6.625670 6.125804 5.584095 42 H 11.816738 4.953046 3.588875 2.556544 6.884706 43 H 6.650391 5.160838 4.728052 5.461439 5.941631 44 H 10.988748 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864838 5.947592 7.128887 6.743513 46 H 4.604688 5.593557 4.493685 6.030671 3.873578 47 H 2.681454 8.978766 7.732727 9.162583 8.243631 48 H 2.681887 8.068784 6.699053 8.357925 6.136639 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195150 4.736503 2.437529 0.000000 40 H 4.958315 6.157150 6.085676 4.956938 0.000000 41 H 4.548887 6.314820 4.798240 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381977 4.737902 43 H 6.825421 5.583462 6.725472 8.406025 9.388546 44 H 7.341775 8.396521 3.699605 4.735686 7.230592 45 H 8.036295 6.761446 7.502213 9.376755 11.223394 46 H 5.574458 4.970778 4.392810 6.073535 9.528875 47 H 9.776782 8.567515 8.855687 10.818044 13.326417 48 H 7.894997 7.254336 6.452325 8.137865 11.955043 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536963 7.685646 0.000000 44 H 5.905003 4.173174 9.360461 0.000000 45 H 11.717502 9.243684 2.261387 10.099140 0.000000 46 H 8.541870 7.991172 4.803778 7.415780 4.302298 47 H 13.269031 11.115858 4.711873 11.241972 2.453860 48 H 10.584767 10.118995 6.354706 8.923271 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377923503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2441 772. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3295 2900. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000597 -0.000002787 -0.000001972 2 9 0.000000416 -0.000002364 -0.000000586 3 9 -0.000000092 0.000000564 -0.000000112 4 8 -0.000000217 0.000001240 0.000000513 5 7 -0.000000223 -0.000001147 0.000002636 6 7 0.000000152 -0.000000102 -0.000001153 7 7 -0.000000391 0.000000326 0.000003445 8 7 -0.000000353 -0.000001235 0.000004612 9 7 -0.000000442 0.000002887 -0.000000026 10 6 -0.000000023 -0.000000134 0.000000106 11 6 0.000000218 -0.000000322 -0.000001464 12 6 0.000000024 -0.000001359 0.000001116 13 6 -0.000000001 0.000000109 0.000000015 14 6 0.000000200 0.000000874 -0.000002515 15 6 0.000000321 -0.000000813 -0.000001491 16 6 0.000000198 -0.000001036 -0.000000287 17 6 -0.000000233 0.000001439 0.000000319 18 6 0.000000310 -0.000000866 -0.000001394 19 6 0.000000095 -0.000000931 -0.000000418 20 6 -0.000000279 0.000001604 0.000000288 21 6 -0.000000103 -0.000001846 0.000003452 22 6 0.000000485 -0.000002140 -0.000001731 23 6 0.000000027 0.000000429 -0.000000006 24 6 0.000000113 -0.000000032 -0.000001086 25 6 -0.000000682 -0.000000005 0.000004522 26 6 0.000000235 -0.000000677 -0.000001305 27 6 -0.000000134 0.000001407 -0.000000587 28 6 0.000000061 0.000000054 -0.000000968 29 6 -0.000000302 0.000002149 -0.000000362 30 6 -0.000000133 0.000001497 -0.000000532 31 6 -0.000000107 0.000002335 -0.000000346 32 1 0.000000404 -0.000001325 -0.000001828 33 1 0.000000031 -0.000001314 0.000001252 34 1 0.000000180 -0.000002343 0.000000839 35 1 0.000000030 0.000001803 -0.000002187 36 1 0.000000155 0.000001198 -0.000002578 37 1 0.000000375 0.000000569 -0.000003630 38 1 -0.000000361 0.000001343 0.000001546 39 1 -0.000000383 0.000002343 0.000000570 40 1 0.000000334 -0.000001848 -0.000000614 41 1 -0.000000404 0.000002644 0.000000508 42 1 -0.000000001 -0.000002959 0.000003155 43 1 0.000000633 -0.000003028 -0.000001874 44 1 -0.000000779 0.000000837 0.000005409 45 1 0.000000455 -0.000001788 -0.000001613 46 1 -0.000000189 0.000001919 -0.000000471 47 1 0.000000214 -0.000000454 -0.000001152 48 1 -0.000000431 0.000003285 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005409 RMS 0.000001477 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 0.000000030 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= -2.55D-11 DEPred=-6.82D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00090 0.00240 0.00341 0.00359 0.00527 Eigenvalues --- 0.00730 0.00967 0.01334 0.01443 0.01485 Eigenvalues --- 0.01744 0.01797 0.01894 0.02001 0.02018 Eigenvalues --- 0.02081 0.02088 0.02113 0.02120 0.02130 Eigenvalues --- 0.02138 0.02150 0.02162 0.02180 0.02192 Eigenvalues --- 0.02202 0.02227 0.02235 0.02271 0.02395 Eigenvalues --- 0.02447 0.02551 0.02961 0.03776 0.04490 Eigenvalues --- 0.04780 0.04914 0.05380 0.05513 0.05610 Eigenvalues --- 0.05624 0.05840 0.05919 0.06567 0.07235 Eigenvalues --- 0.07961 0.08233 0.08303 0.09419 0.12594 Eigenvalues --- 0.13897 0.15101 0.15485 0.15972 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16009 0.16022 Eigenvalues --- 0.16049 0.16081 0.16127 0.16229 0.17061 Eigenvalues --- 0.18119 0.18857 0.19589 0.20053 0.21976 Eigenvalues --- 0.22389 0.22730 0.23066 0.23859 0.23970 Eigenvalues --- 0.24058 0.24414 0.24894 0.24933 0.25004 Eigenvalues --- 0.25158 0.25464 0.25758 0.25956 0.26334 Eigenvalues --- 0.26766 0.28484 0.28702 0.29389 0.30664 Eigenvalues --- 0.31507 0.31807 0.32791 0.34431 0.34441 Eigenvalues --- 0.34556 0.34658 0.34731 0.34829 0.35036 Eigenvalues --- 0.35204 0.35436 0.35471 0.35493 0.35535 Eigenvalues --- 0.35628 0.35675 0.35700 0.35994 0.36072 Eigenvalues --- 0.36144 0.40819 0.41289 0.41497 0.41706 Eigenvalues --- 0.41932 0.42817 0.44074 0.44502 0.45121 Eigenvalues --- 0.45681 0.46147 0.46466 0.46805 0.47149 Eigenvalues --- 0.47196 0.48151 0.49319 0.49558 0.50871 Eigenvalues --- 0.51279 0.52953 0.53750 0.55010 0.59477 Eigenvalues --- 0.62081 0.64156 1.25445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.69159744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.99228028D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 -0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 -0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 -0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11305 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13550 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79576 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71820 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 1.10063 -0.00000 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0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13407 -0.00000 0.00000 -0.00001 -0.00001 -3.13408 D105 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00001 0.00001 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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 0.000053 0.000004 NO Predicted change in Energy=-1.532920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785105 2.573006 2 9 0 -3.575938 -1.125957 1.748581 3 9 0 -7.051390 -1.125024 -1.411077 4 8 0 -0.882153 0.266444 -1.285305 5 7 0 -2.115589 2.064143 0.705502 6 7 0 1.549897 -1.023394 0.242602 7 7 0 -1.794346 2.768371 -0.415993 8 7 0 -3.442157 3.817343 0.726066 9 7 0 8.661463 1.011299 -1.651978 10 6 0 -1.571930 -0.220246 -0.149372 11 6 0 -0.893977 -1.578997 0.258521 12 6 0 -1.436422 0.809746 1.008312 13 6 0 -3.058004 -0.467616 -0.480733 14 6 0 -0.817064 -2.549931 -0.934197 15 6 0 0.478253 -1.405638 0.870536 16 6 0 -3.986879 -0.904012 0.469164 17 6 0 -3.548270 -0.266480 -1.777159 18 6 0 2.663827 -0.995033 1.065032 19 6 0 -5.327196 -1.132322 0.191437 20 6 0 -4.886041 -0.481835 -2.108327 21 6 0 -3.098638 2.706276 1.366360 22 6 0 2.423527 -1.376952 2.363743 23 6 0 -5.753538 -0.911335 -1.112609 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620987 3.804829 -0.356633 26 6 0 5.141458 -0.594414 1.261497 27 6 0 4.024932 -0.131266 -0.833890 28 6 0 6.350346 -0.188737 0.714260 29 6 0 5.229260 0.276348 -1.392274 30 6 0 6.403537 0.251198 -0.620686 31 6 0 7.648668 0.670270 -1.189749 32 1 0 -1.535273 -2.019419 1.026498 33 1 0 -0.376969 1.023142 1.163574 34 1 0 -1.864319 0.423981 1.932567 35 1 0 -0.165977 -2.147799 -1.711279 36 1 0 -1.809385 -2.719928 -1.358788 37 1 0 -0.415358 -3.512138 -0.605517 38 1 0 -1.066914 1.224729 -1.353732 39 1 0 -2.850968 0.060758 -2.538579 40 1 0 -6.007415 -1.468686 0.964117 41 1 0 -5.253130 -0.322699 -3.115591 42 1 0 -3.519730 2.338864 2.291390 43 1 0 3.112708 -1.438325 3.192792 44 1 0 -2.623628 4.572576 -1.117849 45 1 0 5.124505 -0.935426 2.290793 46 1 0 3.117017 -0.112202 -1.424321 47 1 0 7.255021 -0.211740 1.311710 48 1 0 5.267195 0.615068 -2.421845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463814 0.000000 3 F 8.794684 4.697042 0.000000 4 O 4.668651 4.289490 6.325463 0.000000 5 N 5.155645 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343470 8.759401 3.148499 4.814867 7 N 6.016602 4.798462 6.617040 2.801328 1.362676 8 N 7.243447 5.049718 6.482355 4.817480 2.198617 9 N 9.385265 12.879660 15.859244 9.579658 11.082014 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868410 12 C 3.743183 2.978669 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103217 6.412846 2.838922 5.066010 15 C 1.767061 4.157601 7.872739 3.048641 4.335277 16 C 5.267591 1.361999 3.602135 3.753325 3.516749 17 C 6.308915 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278459 10.026637 4.437272 5.686003 19 C 6.570204 2.343426 2.353921 4.888325 4.560271 20 C 7.450212 4.123955 2.364018 4.155527 4.698409 21 C 6.043798 3.880711 6.165814 4.230474 1.347388 22 C 1.724365 6.036141 10.202293 5.190744 5.932493 23 C 7.535922 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657017 11.188022 5.226924 6.624419 25 C 7.160300 5.445779 6.711465 4.050450 2.100845 26 C 4.724800 8.747158 12.493588 6.596299 7.748663 27 C 4.999353 8.088992 11.135780 4.943828 6.700414 28 C 6.102536 10.023937 13.601478 7.517612 8.760570 29 C 6.319481 9.453197 12.360362 6.112357 7.844978 30 C 6.795677 10.348908 13.548202 7.315958 8.810281 31 C 8.223336 11.741038 14.810933 8.540908 10.043683 32 H 2.778626 2.341792 6.096659 3.316047 4.137062 33 H 3.341911 3.897982 7.469359 2.612434 2.077573 34 H 3.490560 2.316419 6.362788 3.368110 2.063723 35 H 4.398460 4.964133 6.967431 2.554003 5.232807 36 H 4.789701 3.913719 5.479513 3.127871 5.219425 37 H 3.803963 4.607049 7.098180 3.867518 5.975321 38 H 5.274531 4.630904 6.429508 0.978330 2.458613 39 H 6.525632 4.507063 4.507869 2.342912 3.883091 40 H 6.964475 2.577776 2.617161 5.859939 5.262516 41 H 8.406660 5.207530 2.604387 4.775194 5.490167 42 H 5.950924 3.507532 6.178948 4.903517 2.135913 43 H 2.456337 6.849913 11.162555 6.238469 6.766755 44 H 8.093216 6.449542 7.221751 4.647962 3.142443 45 H 4.454133 8.719403 12.727615 7.093159 7.995593 46 H 4.932211 7.476005 10.218731 4.019459 6.054154 47 H 6.799630 10.878249 14.591814 8.554925 9.662062 48 H 7.142311 9.930993 12.481870 6.263205 8.147736 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674216 12.650161 0.000000 10 C 3.247228 3.008718 4.535004 10.416182 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586755 2.448054 3.626056 10.444378 1.555467 13 C 4.697324 3.474570 4.468201 11.870337 1.542534 14 C 3.052487 5.432122 7.084474 10.150863 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542695 4.367734 4.759613 12.967197 2.584976 17 C 5.535672 3.760232 4.791138 12.277050 2.560810 18 C 1.384932 6.019298 7.781831 6.883251 4.474004 19 C 6.878146 5.297679 5.323381 14.271505 3.879441 20 C 6.873242 4.794415 5.348039 13.637176 3.858661 21 C 6.064828 2.209483 1.327574 12.259008 3.632191 22 C 2.321093 6.534607 8.004307 7.793690 4.859773 23 C 7.428951 5.449836 5.575267 14.552652 4.346410 24 C 2.463842 6.714889 8.607160 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695102 4.164698 26 C 3.757856 7.888451 9.665854 4.843251 6.870235 27 C 2.842627 6.515100 8.589668 4.844805 5.639268 28 C 4.895245 8.738304 10.580261 3.518583 7.969272 29 C 4.230823 7.516271 9.603097 3.519604 6.931637 30 C 5.091923 8.578074 10.557880 2.596063 8.003279 31 C 6.489617 9.704186 11.686779 1.164350 9.321739 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957923 2.747692 4.170653 9.466822 2.167434 34 H 4.075260 3.319155 3.931936 11.134900 2.198861 35 H 2.833048 5.338358 7.228895 9.375879 2.851616 36 H 4.089921 5.568709 7.053260 11.119652 2.787021 37 H 3.282587 6.432909 8.040891 10.195354 3.518847 38 H 3.801321 1.947136 4.085215 9.735287 1.947685 39 H 5.317703 3.599026 5.011920 11.585579 2.724557 40 H 7.604724 6.132479 5.880419 15.105305 4.740463 41 H 7.619029 5.367097 5.931096 14.054807 4.728656 42 H 6.418989 3.239035 2.154567 12.872219 4.037361 43 H 3.364248 7.402621 8.756314 7.762804 5.882143 44 H 7.112244 2.106055 2.154156 11.845728 5.001515 45 H 4.120758 8.301523 9.920931 5.643160 7.162968 46 H 2.462675 5.782379 7.942811 5.661710 4.860389 47 H 5.860905 9.682822 11.445789 3.501050 8.947060 48 H 4.858204 7.650196 9.798812 3.502963 7.255033 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837473 4.511112 17 C 3.593323 3.657460 1.400549 3.658445 4.951854 18 C 3.694516 4.480232 5.950371 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859832 5.851420 20 C 4.768890 4.825090 2.447648 4.712979 6.205053 21 C 4.944836 2.547153 3.672465 6.174614 5.472461 22 C 3.934287 4.638755 6.242205 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204383 6.558386 24 C 4.961558 5.591962 7.085297 5.364139 3.597618 25 C 5.687404 3.498113 4.296531 6.631040 6.185483 26 C 6.196922 6.730845 8.383474 6.644479 4.749360 27 C 5.242609 5.840000 7.099707 5.413402 4.136185 28 C 7.390584 7.856028 9.488036 7.724274 5.998895 29 C 6.607682 7.104832 8.370373 6.689971 5.524622 30 C 7.574717 8.026865 9.489839 7.751238 6.330706 31 C 8.951730 9.348250 10.790288 9.061104 7.743967 32 H 1.093170 2.830950 2.645477 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166674 2.591572 34 H 2.784944 1.089108 2.836168 4.261365 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722979 38 H 3.238850 2.426520 2.755104 3.806113 3.775413 39 H 3.787133 3.891318 2.134660 3.677839 4.985589 40 H 5.163069 5.107561 3.433475 5.631379 6.486649 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135832 2.885249 3.971673 6.450514 5.658974 43 H 4.968225 5.524523 7.246706 5.806101 3.512021 44 H 6.536661 4.482066 5.098837 7.350340 7.022420 45 H 6.384860 6.909134 8.651801 6.950498 4.881176 46 H 4.590372 5.244187 6.256801 4.654001 3.728595 47 H 8.329751 8.756520 10.470760 8.698838 6.895260 48 H 7.068120 7.532752 8.616789 7.017729 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349846 6.855398 4.591487 5.043046 22 C 6.701224 7.351366 1.374866 8.053103 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850353 1.474339 9.307500 9.221423 25 C 4.972000 4.410590 7.279359 5.656802 5.155036 26 C 9.167888 9.211534 2.517488 10.536940 10.579184 27 C 8.153784 7.632918 2.490904 9.461275 9.008470 28 C 10.364840 10.207635 3.789930 11.727262 11.589189 29 C 9.476044 8.802717 3.773090 10.767138 10.168918 30 C 10.511091 10.032143 4.287210 11.839923 11.410740 31 C 11.858174 11.251399 5.718908 13.173081 12.621016 32 H 2.750477 3.871104 4.322418 3.982832 4.839311 33 H 4.150611 4.513113 3.650915 5.485966 5.770790 34 H 2.900064 4.132129 4.823933 4.176737 5.126415 35 H 4.571720 3.870866 4.128506 5.593720 5.021164 36 H 3.373491 3.036143 5.372132 4.159169 3.877716 37 H 4.551156 4.660706 4.313691 5.515870 5.606084 38 H 4.047305 2.925769 4.969526 5.108154 4.250589 39 H 3.356723 1.083086 6.671857 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168203 8.978187 3.405497 1.083817 42 H 3.748997 4.831327 7.131283 4.441381 5.401913 43 H 7.622845 8.392989 2.219316 8.962910 9.643481 44 H 5.862599 4.970524 7.982507 6.447431 5.625533 45 H 9.291750 9.602747 2.749723 10.662275 10.943903 46 H 7.394429 6.676402 2.679860 8.657716 8.040735 47 H 11.294663 11.236334 4.664060 12.665491 12.616457 48 H 9.813430 8.882858 4.639856 11.050961 10.217127 21 22 23 24 25 21 C 0.000000 22 C 6.939872 0.000000 23 C 5.126489 8.897540 0.000000 24 C 7.829238 2.544865 9.850679 0.000000 25 C 2.098493 7.726476 5.711968 7.948392 0.000000 26 C 8.877203 3.035533 11.155167 1.407115 9.067924 27 C 7.977343 3.786963 9.813495 1.406565 7.738790 28 C 9.904021 4.421827 12.262284 2.431996 9.878269 29 C 9.103213 4.971238 11.050369 2.432367 8.668859 30 C 10.013346 5.234326 12.222437 2.813037 9.702581 31 C 11.233147 6.642328 13.495427 4.244750 10.769650 32 H 4.989170 4.227658 4.857714 5.705385 6.083888 33 H 3.206485 3.878613 6.150667 4.666767 3.883868 34 H 2.655749 4.670642 5.116853 6.078339 4.152483 35 H 6.452472 4.889329 5.753963 4.937973 6.579963 36 H 6.207439 5.794685 4.346028 6.429293 6.650975 37 H 7.053862 4.629772 5.959655 5.384816 7.646225 38 H 3.704292 5.724644 5.156099 5.649571 3.172738 39 H 4.723204 7.343029 3.376873 7.483342 4.339568 40 H 5.104223 8.546821 2.165151 10.016714 6.404860 41 H 5.822749 9.490291 2.146821 9.898800 5.619298 42 H 1.080736 7.009624 5.209693 8.222027 3.157344 43 H 7.687287 1.079842 9.870386 2.952234 8.541917 44 H 3.143247 8.543544 6.314241 8.509144 1.081153 45 H 9.040832 2.737800 11.398050 2.167582 9.458939 46 H 7.373336 4.053388 8.911931 2.150086 7.029067 47 H 10.757139 5.080140 13.251013 3.414197 10.791280 48 H 9.418641 5.912398 11.202703 3.414756 8.755746 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101350 7.541877 8.419836 33 H 5.751444 4.969834 6.850350 6.206437 7.053704 34 H 7.111145 6.530304 8.327089 7.835511 8.654849 35 H 6.278477 4.732857 7.223823 5.923414 7.078354 36 H 7.726444 6.404369 8.791227 7.649923 8.764958 37 H 6.548058 5.585573 7.652552 6.843488 7.788470 38 H 6.978008 5.294890 7.828807 6.367316 7.569199 39 H 8.874046 7.086666 9.762550 8.163980 9.453066 40 H 11.187053 10.279567 12.426381 11.612948 12.629384 41 H 11.281852 9.556424 12.219916 10.639980 11.934479 42 H 9.202226 8.531755 10.309922 9.714328 10.550344 43 H 2.925390 4.330672 4.264609 5.333172 5.312876 44 H 9.625780 8.149240 10.322738 8.955486 10.020539 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370991 3.258472 0.000000 34 H 10.015310 2.626678 1.778357 0.000000 35 H 8.323592 3.063800 4.285342 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551945 1.775492 37 H 9.102877 2.479091 4.868256 4.902488 1.773788 38 H 8.734740 4.050846 2.617917 3.475171 3.509056 39 H 10.603452 4.332201 4.555523 4.593098 3.573699 40 H 13.989384 4.506356 6.160431 4.656750 6.460753 41 H 13.082478 5.818781 6.625668 6.125803 5.584103 42 H 11.816752 4.953045 3.588877 2.556543 6.884704 43 H 6.650396 5.160836 4.728043 5.461424 5.941636 44 H 10.988777 7.016918 4.780256 5.205038 7.180225 45 H 4.589535 6.864847 5.947505 7.128813 6.743561 46 H 4.604688 5.593549 4.493789 6.030746 3.873505 47 H 2.681454 8.978770 7.732667 9.162530 8.243664 48 H 2.681888 8.068777 6.699130 8.357985 6.136586 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195155 4.736508 2.437527 0.000000 40 H 4.958321 6.157154 6.085676 4.956938 0.000000 41 H 4.548894 6.314826 4.798237 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381971 4.737897 43 H 6.825422 5.583466 6.725472 8.406027 9.388533 44 H 7.341775 8.396519 3.699605 4.735679 7.230590 45 H 8.036337 6.761518 7.502166 9.376746 11.223371 46 H 5.574402 4.970681 4.392908 6.073576 9.528900 47 H 9.776810 8.567560 8.855655 10.818039 13.326399 48 H 7.894952 7.254260 6.452402 8.137902 11.955065 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536961 7.685630 0.000000 44 H 5.904995 4.173174 9.360454 0.000000 45 H 11.717496 9.243579 2.261379 10.099034 0.000000 46 H 8.541900 7.991285 4.803785 7.415934 4.302299 47 H 13.269029 11.115781 4.711871 11.241892 2.453859 48 H 10.584796 10.119096 6.354713 8.923416 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691313 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377029509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3412 3231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000631 -0.000002414 -0.000001916 2 9 0.000000341 -0.000002373 -0.000000613 3 9 -0.000000156 0.000000555 -0.000000122 4 8 -0.000000198 0.000001337 0.000000446 5 7 -0.000000006 -0.000000649 0.000002349 6 7 0.000000167 0.000000194 -0.000001286 7 7 -0.000000852 -0.000000257 0.000003447 8 7 -0.000000689 -0.000000859 0.000004703 9 7 -0.000000468 0.000002892 0.000000010 10 6 -0.000000018 0.000000010 0.000000302 11 6 0.000000139 -0.000000318 -0.000001487 12 6 0.000000021 -0.000000962 0.000001218 13 6 -0.000000125 0.000000073 -0.000000197 14 6 0.000000184 0.000000806 -0.000002614 15 6 0.000000314 -0.000001238 -0.000001451 16 6 0.000000217 -0.000001061 -0.000000272 17 6 -0.000000223 0.000001411 0.000000386 18 6 0.000000313 -0.000000868 -0.000001024 19 6 0.000000149 -0.000000928 -0.000000310 20 6 -0.000000258 0.000001592 0.000000305 21 6 0.000000107 -0.000002642 0.000003459 22 6 0.000000473 -0.000002417 -0.000001762 23 6 0.000000091 0.000000467 -0.000000118 24 6 0.000000111 -0.000000017 -0.000001148 25 6 -0.000000085 -0.000000043 0.000004567 26 6 0.000000401 -0.000000680 -0.000001251 27 6 -0.000000116 0.000001483 -0.000000761 28 6 0.000000044 -0.000000008 -0.000000957 29 6 -0.000000273 0.000002182 -0.000000273 30 6 -0.000000201 0.000001478 -0.000000506 31 6 -0.000000095 0.000002339 -0.000000408 32 1 0.000000461 -0.000001317 -0.000001854 33 1 -0.000000053 -0.000001332 0.000001280 34 1 0.000000224 -0.000002389 0.000000765 35 1 0.000000034 0.000001839 -0.000002174 36 1 0.000000136 0.000001228 -0.000002563 37 1 0.000000347 0.000000581 -0.000003594 38 1 -0.000000295 0.000001252 0.000001620 39 1 -0.000000375 0.000002304 0.000000628 40 1 0.000000323 -0.000001855 -0.000000600 41 1 -0.000000442 0.000002636 0.000000506 42 1 -0.000000115 -0.000002893 0.000003191 43 1 0.000000640 -0.000003014 -0.000002005 44 1 -0.000000818 0.000000920 0.000005357 45 1 0.000000414 -0.000001842 -0.000001639 46 1 -0.000000197 0.000001959 -0.000000455 47 1 0.000000224 -0.000000482 -0.000001168 48 1 -0.000000450 0.000003322 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005357 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000086 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 64 DE= -1.59D-11 DEPred=-1.53D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00087 0.00241 0.00335 0.00422 0.00524 Eigenvalues --- 0.00728 0.00967 0.01330 0.01423 0.01482 Eigenvalues --- 0.01745 0.01788 0.01883 0.02002 0.02018 Eigenvalues --- 0.02081 0.02089 0.02112 0.02120 0.02130 Eigenvalues --- 0.02138 0.02150 0.02162 0.02178 0.02192 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02395 Eigenvalues --- 0.02447 0.02563 0.02957 0.03775 0.04693 Eigenvalues --- 0.04753 0.04901 0.05409 0.05512 0.05621 Eigenvalues --- 0.05702 0.05839 0.05899 0.06564 0.07252 Eigenvalues --- 0.07972 0.08163 0.08304 0.09419 0.12539 Eigenvalues --- 0.13868 0.15098 0.15423 0.15973 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16021 Eigenvalues --- 0.16058 0.16080 0.16125 0.16229 0.17050 Eigenvalues --- 0.18114 0.18811 0.19626 0.20278 0.21970 Eigenvalues --- 0.22392 0.22730 0.22923 0.23843 0.23944 Eigenvalues --- 0.24026 0.24422 0.24885 0.24944 0.25023 Eigenvalues --- 0.25169 0.25465 0.25757 0.25955 0.26330 Eigenvalues --- 0.26706 0.28473 0.28709 0.29341 0.30574 Eigenvalues --- 0.31429 0.31806 0.33032 0.34408 0.34432 Eigenvalues --- 0.34555 0.34661 0.34722 0.34834 0.35041 Eigenvalues --- 0.35204 0.35436 0.35450 0.35493 0.35535 Eigenvalues --- 0.35628 0.35678 0.35700 0.35992 0.36058 Eigenvalues --- 0.36198 0.40805 0.41211 0.41473 0.41707 Eigenvalues --- 0.41923 0.42808 0.44139 0.44416 0.45131 Eigenvalues --- 0.45691 0.46136 0.46392 0.46810 0.47129 Eigenvalues --- 0.47198 0.48265 0.49215 0.49449 0.50405 Eigenvalues --- 0.51247 0.52875 0.53774 0.55015 0.59571 Eigenvalues --- 0.62037 0.64021 1.25385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.02303685D-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: 0.33075 0.66925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 0.00000 2.50779 R13 2.50875 0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.695701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785102 2.573016 2 9 0 -3.575943 -1.125944 1.748586 3 9 0 -7.051387 -1.125030 -1.411079 4 8 0 -0.882149 0.266432 -1.285305 5 7 0 -2.115587 2.064146 0.705487 6 7 0 1.549895 -1.023392 0.242610 7 7 0 -1.794342 2.768364 -0.416013 8 7 0 -3.442147 3.817352 0.726040 9 7 0 8.661452 1.011321 -1.651978 10 6 0 -1.571929 -0.220249 -0.149370 11 6 0 -0.893979 -1.578998 0.258534 12 6 0 -1.436422 0.809750 1.008308 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817068 -2.549941 -0.934177 15 6 0 0.478253 -1.405637 0.870547 16 6 0 -3.986880 -0.904008 0.469166 17 6 0 -3.548266 -0.266493 -1.777161 18 6 0 2.663827 -0.995034 1.065037 19 6 0 -5.327198 -1.132318 0.191438 20 6 0 -4.886037 -0.481850 -2.108329 21 6 0 -3.098633 2.706287 1.366341 22 6 0 2.423531 -1.376953 2.363749 23 6 0 -5.753536 -0.911341 -1.112610 24 6 0 3.958283 -0.571921 0.500205 25 6 0 -2.620977 3.804827 -0.356659 26 6 0 5.141470 -0.594478 1.261476 27 6 0 4.024915 -0.131199 -0.833867 28 6 0 6.350356 -0.188795 0.714238 29 6 0 5.229240 0.276422 -1.392251 30 6 0 6.403531 0.251209 -0.620685 31 6 0 7.648659 0.670287 -1.189749 32 1 0 -1.535275 -2.019414 1.026514 33 1 0 -0.376970 1.023146 1.163572 34 1 0 -1.864324 0.423992 1.932563 35 1 0 -0.165980 -2.147816 -1.711261 36 1 0 -1.809390 -2.719939 -1.358767 37 1 0 -0.415365 -3.512147 -0.605489 38 1 0 -1.066908 1.224718 -1.353737 39 1 0 -2.850961 0.060738 -2.538581 40 1 0 -6.007418 -1.468676 0.964119 41 1 0 -5.253123 -0.322720 -3.115596 42 1 0 -3.519727 2.338883 2.291373 43 1 0 3.112714 -1.438321 3.192795 44 1 0 -2.623615 4.572569 -1.117880 45 1 0 5.124529 -0.935549 2.290752 46 1 0 3.116989 -0.112087 -1.424280 47 1 0 7.255041 -0.211849 1.311670 48 1 0 5.267163 0.615195 -2.421805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463825 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668652 4.289490 6.325463 0.000000 5 N 5.155654 3.660242 6.246025 2.952354 0.000000 6 N 2.575441 5.343472 8.759399 3.148493 4.814862 7 N 6.016609 4.798461 6.617039 2.801325 1.362676 8 N 7.243457 5.049721 6.482364 4.817481 2.198617 9 N 9.385264 12.879657 15.859236 9.579647 11.081997 10 C 3.912038 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743193 2.978669 6.412849 2.421378 1.458243 13 C 5.064396 2.381493 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412842 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267599 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278464 10.026637 4.437269 5.686005 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043809 3.880713 6.165819 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190744 5.932502 23 C 7.535928 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657020 11.188020 5.226918 6.624416 25 C 7.160308 5.445780 6.711470 4.050450 2.100844 26 C 4.724800 8.747172 12.493591 6.596306 7.748695 27 C 4.999352 8.088981 11.135769 4.943803 6.700366 28 C 6.102536 10.023947 13.601479 7.517615 8.760593 29 C 6.319481 9.453186 12.360350 6.112333 7.844931 30 C 6.795676 10.348908 13.548195 7.315948 8.810269 31 C 8.223335 11.741037 14.810926 8.540897 10.043668 32 H 2.778626 2.341794 6.096661 3.316048 4.137061 33 H 3.341918 3.897981 7.469360 2.612435 2.077573 34 H 3.490573 2.316417 6.362786 3.368110 2.063723 35 H 4.398456 4.964132 6.967427 2.554003 5.232807 36 H 4.789699 3.913716 5.479508 3.127872 5.219423 37 H 3.803957 4.607047 7.098176 3.867519 5.975321 38 H 5.274533 4.630904 6.429510 0.978330 2.458612 39 H 6.525633 4.507063 4.507869 2.342911 3.883091 40 H 6.964484 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950937 3.507536 6.178954 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238469 6.766765 44 H 8.093223 6.449543 7.221756 4.647961 3.142443 45 H 4.454132 8.719426 12.727623 7.093174 7.995655 46 H 4.932210 7.475983 10.218714 4.019415 6.054069 47 H 6.799630 10.878266 14.591818 8.554934 9.662105 48 H 7.142310 9.930974 12.481852 6.263171 8.147663 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674195 12.650134 0.000000 10 C 3.247225 3.008716 4.535006 10.416174 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586752 2.448054 3.626056 10.444368 1.555467 13 C 4.697322 3.474569 4.468205 11.870330 1.542534 14 C 3.052489 5.432120 7.084475 10.150871 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759618 12.967192 2.584977 17 C 5.535667 3.760230 4.791145 12.277040 2.560811 18 C 1.384932 6.019298 7.781831 6.883250 4.474003 19 C 6.878145 5.297678 5.323388 14.271500 3.879441 20 C 6.873238 4.794413 5.348047 13.637165 3.858662 21 C 6.064824 2.209483 1.327574 12.258987 3.632192 22 C 2.321093 6.534614 8.004316 7.793689 4.859776 23 C 7.428949 5.449834 5.575275 14.552644 4.346410 24 C 2.463842 6.714883 8.607153 5.409099 5.579325 25 C 6.408354 1.327067 1.358938 11.695074 4.164698 26 C 3.757854 7.888483 9.665889 4.843251 6.870244 27 C 2.842629 6.515045 8.589608 4.844805 5.639249 28 C 4.895244 8.738327 10.580286 3.518583 7.969278 29 C 4.230824 7.516217 9.603036 3.519604 6.931619 30 C 5.091923 8.578058 10.557861 2.596063 8.003273 31 C 6.489617 9.704167 11.686755 1.164350 9.321732 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957921 2.747693 4.170651 9.466812 2.167434 34 H 4.075261 3.319155 3.931936 11.134894 2.198860 35 H 2.833049 5.338357 7.228896 9.375885 2.851616 36 H 4.089923 5.568705 7.053261 11.119659 2.787020 37 H 3.282593 6.432907 8.040892 10.195367 3.518846 38 H 3.801312 1.947134 4.085215 9.735270 1.947685 39 H 5.317696 3.599024 5.011926 11.585566 2.724557 40 H 7.604724 6.132478 5.880425 15.105301 4.740463 41 H 7.619025 5.367096 5.931104 14.054795 4.728656 42 H 6.418987 3.239036 2.154567 12.872202 4.037363 43 H 3.364248 7.402628 8.756323 7.762801 5.882146 44 H 7.112236 2.106055 2.154156 11.845695 5.001516 45 H 4.120754 8.301585 9.921004 5.643160 7.162988 46 H 2.462679 5.782280 7.942709 5.661711 4.860355 47 H 5.860903 9.682866 11.445840 3.501050 8.947072 48 H 4.858206 7.650110 9.798715 3.502963 7.255006 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658442 4.951854 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638763 6.242209 4.770083 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591961 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730871 8.383481 6.644464 4.749358 27 C 5.242611 5.839965 7.099691 5.413425 4.136186 28 C 7.390582 7.856047 9.488041 7.724263 5.998894 29 C 6.607684 7.104800 8.370357 6.689993 5.524623 30 C 7.574717 8.026859 9.489834 7.751243 6.330706 31 C 8.951730 9.348241 10.790281 9.061111 7.743966 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213938 3.563854 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806113 3.775410 39 H 3.787132 3.891318 2.134659 3.677836 4.985586 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885250 3.971678 6.450515 5.658977 43 H 4.968226 5.524532 7.246711 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384854 6.909183 8.651816 6.950468 4.881173 46 H 4.590376 5.244123 6.256774 4.654046 3.728597 47 H 8.329749 8.756554 10.470770 8.698819 6.895258 48 H 7.068123 7.532701 8.616766 7.017763 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855400 4.591491 5.043051 22 C 6.701230 7.351368 1.374866 8.053109 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850348 1.474339 9.307499 9.221419 25 C 4.972003 4.410594 7.279358 5.656805 5.155041 26 C 9.167897 9.211536 2.517488 10.536947 10.579186 27 C 8.153772 7.632901 2.490905 9.461263 9.008455 28 C 10.364846 10.207635 3.789930 11.727268 11.589188 29 C 9.476031 8.802700 3.773090 10.767126 10.168902 30 C 10.511087 10.032135 4.287209 11.839919 11.410732 31 C 11.858170 11.251389 5.718907 13.173076 12.621007 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571718 3.870863 4.128504 5.593717 5.021160 36 H 3.373487 3.036139 5.372132 4.159164 3.877711 37 H 4.551153 4.660703 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831332 7.131287 4.441387 5.401918 43 H 7.622853 8.392991 2.219315 8.962918 9.643484 44 H 5.862602 4.970528 7.982504 6.447434 5.625539 45 H 9.291767 9.602756 2.749721 10.662290 10.943911 46 H 7.394406 6.676376 2.679860 8.657696 8.040713 47 H 11.294675 11.236339 4.664059 12.665501 12.616460 48 H 9.813410 8.882834 4.639856 11.050942 10.217105 21 22 23 24 25 21 C 0.000000 22 C 6.939882 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829234 2.544865 9.850676 0.000000 25 C 2.098493 7.726482 5.711972 7.948385 0.000000 26 C 8.877238 3.035534 11.155171 1.407115 9.067957 27 C 7.977291 3.786962 9.813482 1.406565 7.738728 28 C 9.904046 4.421827 12.262286 2.431996 9.878292 29 C 9.103162 4.971236 11.050356 2.432367 8.668796 30 C 10.013332 5.234325 12.222430 2.813037 9.702560 31 C 11.233129 6.642327 13.495419 4.244750 10.769625 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878621 6.150667 4.666767 3.883867 34 H 2.655749 4.670655 5.116851 6.078342 4.152483 35 H 6.452473 4.889325 5.753959 4.937973 6.579964 36 H 6.207439 5.794683 4.346023 6.429293 6.650975 37 H 7.053862 4.629768 5.959651 5.384820 7.646225 38 H 3.704292 5.724644 5.156101 5.649563 3.172738 39 H 4.723207 7.343028 3.376873 7.483334 4.339572 40 H 5.104227 8.546828 2.165152 10.016715 6.404863 41 H 5.822754 9.490292 2.146821 9.898794 5.619304 42 H 1.080737 7.009636 5.209699 8.222026 3.157344 43 H 7.687298 1.079842 9.870391 2.952233 8.541923 44 H 3.143247 8.543549 6.314245 8.509134 1.081153 45 H 9.040901 2.737801 11.398059 2.167582 9.459007 46 H 7.373246 4.053386 8.911911 2.150086 7.028961 47 H 10.757187 5.080141 13.251019 3.414197 10.791328 48 H 9.418559 5.912396 11.202684 3.414756 8.755646 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751476 4.969795 6.850373 6.206402 7.053698 34 H 7.111173 6.530276 8.327111 7.835485 8.654846 35 H 6.278459 4.732881 7.223811 5.923436 7.078358 36 H 7.726429 6.404390 8.791216 7.649942 8.764962 37 H 6.548035 5.585611 7.652537 6.843524 7.788480 38 H 6.978020 5.294850 7.828814 6.367278 7.569184 39 H 8.874046 7.086647 9.762547 8.163960 9.453054 40 H 11.187061 10.279557 12.426387 11.612938 12.629381 41 H 11.281852 9.556409 12.219913 10.639964 11.934470 42 H 9.202262 8.531709 10.309949 9.714282 10.550333 43 H 2.925392 4.330668 4.264608 5.333168 5.312873 44 H 9.625812 8.149174 10.322761 8.955417 10.020515 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370983 3.258469 0.000000 34 H 10.015305 2.626676 1.778357 0.000000 35 H 8.323597 3.063800 4.285345 4.772423 0.000000 36 H 10.048726 2.501089 4.735473 4.551942 1.775492 37 H 9.102890 2.479090 4.868258 4.902487 1.773788 38 H 8.734723 4.050846 2.617917 3.475170 3.509057 39 H 10.603440 4.332201 4.555524 4.593097 3.573695 40 H 13.989380 4.506358 6.160430 4.656748 6.460750 41 H 13.082467 5.818783 6.625670 6.125802 5.584099 42 H 11.816737 4.953046 3.588875 2.556544 6.884706 43 H 6.650393 5.160837 4.728050 5.461437 5.941632 44 H 10.988748 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864841 5.947563 7.128864 6.743529 46 H 4.604688 5.593554 4.493716 6.030693 3.873556 47 H 2.681454 8.978767 7.732706 9.162566 8.243642 48 H 2.681888 8.068782 6.699074 8.357942 6.136624 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548890 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737902 43 H 6.825421 5.583463 6.725472 8.406026 9.388542 44 H 7.341775 8.396520 3.699605 4.735683 7.230594 45 H 8.036309 6.761471 7.502195 9.376752 11.223387 46 H 5.574441 4.970750 4.392837 6.073546 9.528882 47 H 9.776792 8.567532 8.855673 10.818042 13.326411 48 H 7.894984 7.254315 6.452344 8.137875 11.955048 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685643 0.000000 44 H 5.905001 4.173174 9.360459 0.000000 45 H 11.717500 9.243650 2.261384 10.099102 0.000000 46 H 8.541878 7.991204 4.803780 7.415822 4.302299 47 H 13.269030 11.115830 4.711872 11.241940 2.453860 48 H 10.584774 10.119021 6.354709 8.923307 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378053797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1457 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 820 240. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000516 -0.000002702 -0.000001920 2 9 0.000000378 -0.000002364 -0.000000637 3 9 -0.000000085 0.000000567 -0.000000109 4 8 -0.000000223 0.000001225 0.000000527 5 7 -0.000000323 -0.000000997 0.000002756 6 7 0.000000081 -0.000000112 -0.000001135 7 7 -0.000000333 0.000000258 0.000003165 8 7 -0.000000360 -0.000001444 0.000004810 9 7 -0.000000421 0.000002894 -0.000000033 10 6 -0.000000029 -0.000000102 0.000000032 11 6 0.000000264 -0.000000424 -0.000001447 12 6 0.000000076 -0.000001382 0.000001177 13 6 -0.000000042 0.000000108 0.000000043 14 6 0.000000200 0.000000891 -0.000002529 15 6 0.000000410 -0.000000843 -0.000001545 16 6 0.000000220 -0.000001036 -0.000000285 17 6 -0.000000179 0.000001428 0.000000369 18 6 0.000000263 -0.000000756 -0.000001530 19 6 0.000000191 -0.000000929 -0.000000326 20 6 -0.000000247 0.000001615 0.000000245 21 6 -0.000000275 -0.000001782 0.000003485 22 6 0.000000535 -0.000002236 -0.000001696 23 6 -0.000000074 0.000000412 -0.000000044 24 6 0.000000206 -0.000000029 -0.000001034 25 6 -0.000000585 0.000000063 0.000004553 26 6 0.000000140 -0.000000692 -0.000001302 27 6 -0.000000144 0.000001382 -0.000000556 28 6 0.000000078 0.000000023 -0.000000900 29 6 -0.000000319 0.000002173 -0.000000407 30 6 -0.000000160 0.000001499 -0.000000556 31 6 -0.000000108 0.000002335 -0.000000342 32 1 0.000000402 -0.000001315 -0.000001856 33 1 0.000000040 -0.000001301 0.000001257 34 1 0.000000203 -0.000002335 0.000000821 35 1 0.000000017 0.000001797 -0.000002171 36 1 0.000000166 0.000001209 -0.000002563 37 1 0.000000362 0.000000596 -0.000003622 38 1 -0.000000380 0.000001314 0.000001583 39 1 -0.000000382 0.000002344 0.000000563 40 1 0.000000317 -0.000001848 -0.000000625 41 1 -0.000000420 0.000002645 0.000000493 42 1 0.000000052 -0.000002923 0.000003039 43 1 0.000000666 -0.000003042 -0.000001851 44 1 -0.000000769 0.000000834 0.000005391 45 1 0.000000449 -0.000001778 -0.000001652 46 1 -0.000000189 0.000001921 -0.000000471 47 1 0.000000240 -0.000000445 -0.000001156 48 1 -0.000000422 0.000003283 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005391 RMS 0.000001477 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 0.000000034 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= 6.18D-11 DEPred=-3.70D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00240 0.00339 0.00366 0.00529 Eigenvalues --- 0.00731 0.00967 0.01333 0.01448 0.01487 Eigenvalues --- 0.01744 0.01805 0.01896 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02120 0.02130 Eigenvalues --- 0.02139 0.02151 0.02162 0.02184 0.02193 Eigenvalues --- 0.02202 0.02228 0.02235 0.02271 0.02395 Eigenvalues --- 0.02447 0.02554 0.02960 0.03775 0.04510 Eigenvalues --- 0.04784 0.04918 0.05390 0.05514 0.05618 Eigenvalues --- 0.05635 0.05838 0.05947 0.06569 0.07238 Eigenvalues --- 0.07958 0.08247 0.08304 0.09417 0.12602 Eigenvalues --- 0.13890 0.15091 0.15509 0.15972 0.15997 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16023 Eigenvalues --- 0.16052 0.16081 0.16122 0.16231 0.17070 Eigenvalues --- 0.18111 0.18864 0.19560 0.20030 0.21976 Eigenvalues --- 0.22379 0.22717 0.23089 0.23860 0.23962 Eigenvalues --- 0.24091 0.24418 0.24871 0.24929 0.25000 Eigenvalues --- 0.25174 0.25461 0.25757 0.25952 0.26313 Eigenvalues --- 0.26759 0.28491 0.28644 0.29342 0.30672 Eigenvalues --- 0.31536 0.31812 0.32682 0.34431 0.34449 Eigenvalues --- 0.34556 0.34656 0.34732 0.34831 0.35040 Eigenvalues --- 0.35203 0.35436 0.35474 0.35494 0.35535 Eigenvalues --- 0.35628 0.35677 0.35702 0.35987 0.36073 Eigenvalues --- 0.36123 0.40851 0.41314 0.41425 0.41767 Eigenvalues --- 0.41934 0.42808 0.44068 0.44490 0.45108 Eigenvalues --- 0.45708 0.46145 0.46472 0.46805 0.47150 Eigenvalues --- 0.47205 0.48173 0.49350 0.49518 0.51091 Eigenvalues --- 0.51312 0.52955 0.53758 0.55030 0.59457 Eigenvalues --- 0.62106 0.64190 1.25518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.38114067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.72147 0.27853 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 -0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 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3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 -0.00000 -0.00000 -0.00000 0.00816 D103 0.00268 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 -0.00000 -0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 -0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.767855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785101 2.573013 2 9 0 -3.575942 -1.125948 1.748584 3 9 0 -7.051387 -1.125029 -1.411080 4 8 0 -0.882150 0.266436 -1.285304 5 7 0 -2.115589 2.064145 0.705492 6 7 0 1.549895 -1.023392 0.242608 7 7 0 -1.794345 2.768366 -0.416008 8 7 0 -3.442151 3.817350 0.726049 9 7 0 8.661456 1.011313 -1.651979 10 6 0 -1.571929 -0.220248 -0.149370 11 6 0 -0.893978 -1.578997 0.258531 12 6 0 -1.436423 0.809749 1.008309 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817067 -2.549938 -0.934182 15 6 0 0.478253 -1.405636 0.870544 16 6 0 -3.986880 -0.904009 0.469165 17 6 0 -3.548267 -0.266490 -1.777161 18 6 0 2.663828 -0.995033 1.065036 19 6 0 -5.327197 -1.132320 0.191437 20 6 0 -4.886037 -0.481846 -2.108330 21 6 0 -3.098635 2.706284 1.366347 22 6 0 2.423530 -1.376952 2.363747 23 6 0 -5.753536 -0.911340 -1.112611 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620982 3.804828 -0.356650 26 6 0 5.141467 -0.594460 1.261482 27 6 0 4.024920 -0.131218 -0.833874 28 6 0 6.350353 -0.188780 0.714244 29 6 0 5.229246 0.276400 -1.392258 30 6 0 6.403534 0.251205 -0.620685 31 6 0 7.648663 0.670281 -1.189750 32 1 0 -1.535274 -2.019414 1.026510 33 1 0 -0.376971 1.023146 1.163573 34 1 0 -1.864324 0.423989 1.932564 35 1 0 -0.165979 -2.147811 -1.711265 36 1 0 -1.809388 -2.719935 -1.358773 37 1 0 -0.415363 -3.512144 -0.605496 38 1 0 -1.066909 1.224722 -1.353735 39 1 0 -2.850962 0.060743 -2.538581 40 1 0 -6.007417 -1.468680 0.964117 41 1 0 -5.253124 -0.322715 -3.115595 42 1 0 -3.519728 2.338878 2.291379 43 1 0 3.112713 -1.438322 3.192794 44 1 0 -2.623621 4.572571 -1.117870 45 1 0 5.124522 -0.935515 2.290763 46 1 0 3.116997 -0.112119 -1.424292 47 1 0 7.255036 -0.211819 1.311681 48 1 0 5.267173 0.615159 -2.421817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668651 4.289490 6.325464 0.000000 5 N 5.155651 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343471 8.759400 3.148494 4.814864 7 N 6.016607 4.798460 6.617038 2.801326 1.362676 8 N 7.243453 5.049720 6.482362 4.817482 2.198617 9 N 9.385264 12.879659 15.859239 9.579651 11.082005 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743190 2.978669 6.412849 2.421378 1.458243 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157604 7.872740 3.048640 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437269 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364019 4.155528 4.698409 21 C 6.043805 3.880712 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190744 5.932500 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657020 11.188021 5.226920 6.624419 25 C 7.160306 5.445779 6.711469 4.050451 2.100844 26 C 4.724799 8.747169 12.493590 6.596304 7.748688 27 C 4.999352 8.088985 11.135772 4.943810 6.700382 28 C 6.102536 10.023945 13.601479 7.517614 8.760589 29 C 6.319481 9.453190 12.360353 6.112340 7.844947 30 C 6.795676 10.348909 13.548197 7.315951 8.810275 31 C 8.223336 11.741038 14.810928 8.540901 10.043675 32 H 2.778626 2.341794 6.096661 3.316048 4.137061 33 H 3.341916 3.897981 7.469360 2.612435 2.077573 34 H 3.490570 2.316417 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913716 5.479509 3.127872 5.219422 37 H 3.803959 4.607047 7.098176 3.867519 5.975321 38 H 5.274532 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883092 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507535 6.178954 4.903519 2.135913 43 H 2.456338 6.849921 11.162560 6.238469 6.766763 44 H 8.093221 6.449542 7.221755 4.647962 3.142443 45 H 4.454132 8.719420 12.727621 7.093169 7.995639 46 H 4.932210 7.475990 10.218718 4.019428 6.054095 47 H 6.799630 10.878262 14.591817 8.554931 9.662095 48 H 7.142310 9.930980 12.481858 6.263181 8.147686 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674205 12.650145 0.000000 10 C 3.247226 3.008716 4.535006 10.416177 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586754 2.448054 3.626055 10.444373 1.555467 13 C 4.697322 3.474568 4.468205 11.870333 1.542534 14 C 3.052489 5.432120 7.084475 10.150869 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367731 4.759617 12.967194 2.584976 17 C 5.535668 3.760230 4.791144 12.277043 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878145 5.297677 5.323386 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637168 3.858662 21 C 6.064826 2.209483 1.327574 12.258996 3.632192 22 C 2.321093 6.534613 8.004314 7.793689 4.859776 23 C 7.428949 5.449833 5.575274 14.552647 4.346410 24 C 2.463842 6.714887 8.607156 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695085 4.164698 26 C 3.757855 7.888476 9.665881 4.843252 6.870242 27 C 2.842628 6.515063 8.589627 4.844805 5.639255 28 C 4.895244 8.738323 10.580281 3.518583 7.969277 29 C 4.230824 7.516235 9.603056 3.519605 6.931624 30 C 5.091923 8.578066 10.557868 2.596063 8.003275 31 C 6.489618 9.704176 11.686765 1.164350 9.321735 32 H 3.335391 5.007076 6.147705 10.969637 2.149660 33 H 2.957922 2.747693 4.170651 9.466818 2.167434 34 H 4.075261 3.319155 3.931936 11.134897 2.198860 35 H 2.833049 5.338358 7.228897 9.375884 2.851616 36 H 4.089923 5.568705 7.053261 11.119657 2.787020 37 H 3.282592 6.432908 8.040892 10.195364 3.518846 38 H 3.801314 1.947134 4.085216 9.735276 1.947685 39 H 5.317698 3.599024 5.011926 11.585570 2.724557 40 H 7.604724 6.132477 5.880423 15.105303 4.740463 41 H 7.619025 5.367095 5.931104 14.054798 4.728656 42 H 6.418988 3.239036 2.154567 12.872209 4.037363 43 H 3.364248 7.402627 8.756321 7.762801 5.882146 44 H 7.112239 2.106055 2.154156 11.845708 5.001516 45 H 4.120755 8.301570 9.920984 5.643160 7.162982 46 H 2.462678 5.782310 7.942740 5.661711 4.860365 47 H 5.860904 9.682856 11.445828 3.501050 8.947069 48 H 4.858205 7.650138 9.798745 3.502963 7.255014 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511113 17 C 3.593322 3.657460 1.400548 3.658442 4.951854 18 C 3.694515 4.480236 5.950371 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851422 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944836 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638762 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591963 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730865 8.383479 6.644468 4.749358 27 C 5.242611 5.839977 7.099696 5.413419 4.136186 28 C 7.390583 7.856044 9.488040 7.724266 5.998894 29 C 6.607683 7.104811 8.370362 6.689987 5.524623 30 C 7.574717 8.026862 9.489836 7.751242 6.330706 31 C 8.951730 9.348246 10.790284 9.061109 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787132 3.891319 2.134659 3.677836 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486651 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885249 3.971678 6.450515 5.658976 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098838 7.350341 7.022420 45 H 6.384856 6.909170 8.651811 6.950476 4.881173 46 H 4.590375 5.244142 6.256782 4.654033 3.728597 47 H 8.329750 8.756546 10.470767 8.698824 6.895258 48 H 7.068123 7.532717 8.616773 7.017753 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349850 6.855401 4.591490 5.043051 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850350 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279359 5.656804 5.155040 26 C 9.167895 9.211535 2.517488 10.536945 10.579185 27 C 8.153776 7.632906 2.490905 9.461267 9.008459 28 C 10.364845 10.207635 3.789930 11.727267 11.589188 29 C 9.476035 8.802705 3.773090 10.767130 10.168906 30 C 10.511089 10.032137 4.287209 11.839921 11.410734 31 C 11.858172 11.251392 5.718908 13.173078 12.621010 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823938 4.176735 5.126414 35 H 4.571718 3.870863 4.128504 5.593717 5.021160 36 H 3.373487 3.036139 5.372131 4.159164 3.877711 37 H 4.551153 4.660703 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969523 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131286 4.441387 5.401918 43 H 7.622851 8.392991 2.219315 8.962916 9.643483 44 H 5.862601 4.970527 7.982506 6.447433 5.625537 45 H 9.291763 9.602753 2.749721 10.662286 10.943908 46 H 7.394413 6.676383 2.679860 8.657702 8.040719 47 H 11.294673 11.236337 4.664059 12.665499 12.616459 48 H 9.813416 8.882841 4.639856 11.050948 10.217111 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829237 2.544865 9.850677 0.000000 25 C 2.098493 7.726481 5.711971 7.948389 0.000000 26 C 8.877229 3.035533 11.155170 1.407115 9.067949 27 C 7.977308 3.786962 9.813486 1.406565 7.738748 28 C 9.904041 4.421827 12.262285 2.431996 9.878288 29 C 9.103178 4.971236 11.050360 2.432367 8.668816 30 C 10.013338 5.234325 12.222432 2.813037 9.702569 31 C 11.233137 6.642327 13.495422 4.244750 10.769635 32 H 4.989170 4.227658 4.857716 5.705385 6.083888 33 H 3.206483 3.878620 6.150667 4.666769 3.883867 34 H 2.655749 4.670653 5.116852 6.078343 4.152483 35 H 6.452474 4.889326 5.753959 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650975 37 H 7.053862 4.629770 5.959651 5.384819 7.646225 38 H 3.704293 5.724644 5.156100 5.649565 3.172738 39 H 4.723208 7.343028 3.376873 7.483336 4.339572 40 H 5.104226 8.546827 2.165152 10.016716 6.404862 41 H 5.822754 9.490291 2.146821 9.898796 5.619303 42 H 1.080736 7.009633 5.209699 8.222027 3.157344 43 H 7.687296 1.079842 9.870390 2.952233 8.541922 44 H 3.143247 8.543549 6.314244 8.509139 1.081153 45 H 9.040883 2.737800 11.398057 2.167582 9.458989 46 H 7.373273 4.053387 8.911917 2.150086 7.028993 47 H 10.757176 5.080140 13.251018 3.414197 10.791317 48 H 9.418585 5.912397 11.202689 3.414756 8.755677 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751469 4.969808 6.850369 6.206414 7.053702 34 H 7.111167 6.530285 8.327107 7.835494 8.654849 35 H 6.278464 4.732874 7.223814 5.923430 7.078357 36 H 7.726433 6.404384 8.791219 7.649936 8.764961 37 H 6.548042 5.585601 7.652541 6.843514 7.788478 38 H 6.978017 5.294861 7.828813 6.367290 7.569189 39 H 8.874046 7.086652 9.762548 8.163966 9.453057 40 H 11.187059 10.279561 12.426386 11.612942 12.629382 41 H 11.281851 9.556413 12.219914 10.639968 11.934472 42 H 9.202253 8.531723 10.309943 9.714297 10.550338 43 H 2.925391 4.330669 4.264608 5.333168 5.312874 44 H 9.625805 8.149196 10.322757 8.955440 10.020525 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370988 3.258470 0.000000 34 H 10.015309 2.626676 1.778357 0.000000 35 H 8.323596 3.063800 4.285345 4.772423 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102887 2.479090 4.868258 4.902487 1.773788 38 H 8.734729 4.050846 2.617917 3.475170 3.509057 39 H 10.603443 4.332201 4.555524 4.593097 3.573695 40 H 13.989382 4.506358 6.160430 4.656749 6.460750 41 H 13.082470 5.818783 6.625669 6.125802 5.584099 42 H 11.816744 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728050 5.461435 5.941632 44 H 10.988760 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864842 5.947548 7.128851 6.743537 46 H 4.604688 5.593553 4.493739 6.030709 3.873542 47 H 2.681454 8.978768 7.732697 9.162558 8.243648 48 H 2.681888 8.068781 6.699092 8.357956 6.136613 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548890 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737902 43 H 6.825421 5.583464 6.725472 8.406026 9.388541 44 H 7.341775 8.396520 3.699605 4.735683 7.230592 45 H 8.036317 6.761484 7.502187 9.376750 11.223383 46 H 5.574430 4.970731 4.392857 6.073554 9.528887 47 H 9.776797 8.567540 8.855669 10.818041 13.326408 48 H 7.894975 7.254300 6.452361 8.137882 11.955054 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.904999 4.173174 9.360459 0.000000 45 H 11.717499 9.243631 2.261382 10.099085 0.000000 46 H 8.541884 7.991228 4.803782 7.415856 4.302299 47 H 13.269029 11.115818 4.711872 11.241929 2.453860 48 H 10.584780 10.119044 6.354710 8.923341 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377273328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 870. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3497 3334. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 870. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2365 2258. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000600 -0.000002682 -0.000001913 2 9 0.000000393 -0.000002376 -0.000000556 3 9 -0.000000018 0.000000579 -0.000000089 4 8 -0.000000218 0.000001237 0.000000491 5 7 -0.000000104 -0.000001187 0.000002642 6 7 0.000000200 -0.000000062 -0.000001225 7 7 -0.000000425 0.000000233 0.000003294 8 7 -0.000000328 -0.000001254 0.000004591 9 7 -0.000000352 0.000002922 -0.000000064 10 6 0.000000049 -0.000000052 0.000000102 11 6 0.000000228 -0.000000406 -0.000001473 12 6 0.000000033 -0.000001300 0.000001170 13 6 0.000000026 0.000000111 0.000000039 14 6 0.000000199 0.000000876 -0.000002531 15 6 0.000000293 -0.000000894 -0.000001482 16 6 0.000000092 -0.000001072 -0.000000277 17 6 -0.000000300 0.000001435 0.000000232 18 6 0.000000252 -0.000000820 -0.000001323 19 6 0.000000144 -0.000000918 -0.000000395 20 6 -0.000000269 0.000001592 0.000000318 21 6 -0.000000236 -0.000001772 0.000003415 22 6 0.000000510 -0.000002233 -0.000001741 23 6 -0.000000034 0.000000424 -0.000000074 24 6 0.000000103 -0.000000025 -0.000001108 25 6 -0.000000689 0.000000075 0.000004680 26 6 0.000000300 -0.000000682 -0.000001275 27 6 -0.000000091 0.000001431 -0.000000638 28 6 0.000000143 0.000000087 -0.000001085 29 6 -0.000000192 0.000002174 -0.000000303 30 6 -0.000000119 0.000001505 -0.000000546 31 6 -0.000000398 0.000002236 -0.000000215 32 1 0.000000399 -0.000001327 -0.000001846 33 1 0.000000033 -0.000001314 0.000001255 34 1 0.000000201 -0.000002346 0.000000835 35 1 0.000000034 0.000001812 -0.000002190 36 1 0.000000146 0.000001207 -0.000002570 37 1 0.000000369 0.000000581 -0.000003616 38 1 -0.000000375 0.000001309 0.000001578 39 1 -0.000000367 0.000002344 0.000000577 40 1 0.000000331 -0.000001844 -0.000000622 41 1 -0.000000405 0.000002640 0.000000517 42 1 -0.000000002 -0.000002967 0.000003152 43 1 0.000000631 -0.000003032 -0.000001902 44 1 -0.000000767 0.000000809 0.000005412 45 1 0.000000440 -0.000001809 -0.000001628 46 1 -0.000000200 0.000001934 -0.000000462 47 1 0.000000187 -0.000000469 -0.000001173 48 1 -0.000000444 0.000003289 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005412 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000022 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= -5.96D-11 DEPred=-4.77D-12 R= 1.25D+01 Trust test= 1.25D+01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00240 0.00336 0.00378 0.00526 Eigenvalues --- 0.00730 0.00967 0.01329 0.01441 0.01485 Eigenvalues --- 0.01745 0.01800 0.01893 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02120 0.02130 Eigenvalues --- 0.02139 0.02150 0.02162 0.02182 0.02192 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02395 Eigenvalues --- 0.02447 0.02563 0.02956 0.03776 0.04586 Eigenvalues --- 0.04775 0.04911 0.05395 0.05514 0.05619 Eigenvalues --- 0.05662 0.05843 0.05923 0.06560 0.07249 Eigenvalues --- 0.07977 0.08225 0.08305 0.09417 0.12599 Eigenvalues --- 0.13903 0.15107 0.15510 0.15972 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16052 0.16082 0.16120 0.16234 0.17063 Eigenvalues --- 0.18118 0.18858 0.19624 0.20147 0.21978 Eigenvalues --- 0.22392 0.22726 0.23048 0.23866 0.23974 Eigenvalues --- 0.24047 0.24417 0.24898 0.24939 0.25013 Eigenvalues --- 0.25166 0.25465 0.25758 0.25950 0.26328 Eigenvalues --- 0.26727 0.28486 0.28732 0.29415 0.30655 Eigenvalues --- 0.31521 0.31819 0.33050 0.34431 0.34472 Eigenvalues --- 0.34556 0.34669 0.34729 0.34841 0.35042 Eigenvalues --- 0.35210 0.35436 0.35469 0.35495 0.35535 Eigenvalues --- 0.35628 0.35677 0.35700 0.35998 0.36072 Eigenvalues --- 0.36186 0.40828 0.41268 0.41494 0.41713 Eigenvalues --- 0.41929 0.42833 0.44115 0.44526 0.45146 Eigenvalues --- 0.45678 0.46147 0.46475 0.46806 0.47153 Eigenvalues --- 0.47191 0.48168 0.49352 0.49482 0.50873 Eigenvalues --- 0.51273 0.52893 0.53740 0.55010 0.59544 Eigenvalues --- 0.62169 0.64118 1.25448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.38764857D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.40454263D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 -0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79576 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12175 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 1.10063 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.409090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785100 2.573018 2 9 0 -3.575944 -1.125942 1.748587 3 9 0 -7.051386 -1.125032 -1.411081 4 8 0 -0.882148 0.266431 -1.285304 5 7 0 -2.115587 2.064146 0.705486 6 7 0 1.549895 -1.023392 0.242611 7 7 0 -1.794342 2.768364 -0.416015 8 7 0 -3.442147 3.817353 0.726037 9 7 0 8.661451 1.011323 -1.651979 10 6 0 -1.571929 -0.220249 -0.149369 11 6 0 -0.893979 -1.578998 0.258536 12 6 0 -1.436423 0.809750 1.008308 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817068 -2.549942 -0.934174 15 6 0 0.478253 -1.405636 0.870549 16 6 0 -3.986881 -0.904008 0.469166 17 6 0 -3.548265 -0.266495 -1.777161 18 6 0 2.663828 -0.995033 1.065038 19 6 0 -5.327198 -1.132318 0.191437 20 6 0 -4.886035 -0.481852 -2.108331 21 6 0 -3.098634 2.706288 1.366339 22 6 0 2.423531 -1.376952 2.363750 23 6 0 -5.753536 -0.911342 -1.112611 24 6 0 3.958283 -0.571921 0.500206 25 6 0 -2.620977 3.804828 -0.356661 26 6 0 5.141472 -0.594488 1.261473 27 6 0 4.024913 -0.131189 -0.833864 28 6 0 6.350357 -0.188805 0.714234 29 6 0 5.229238 0.276432 -1.392248 30 6 0 6.403531 0.251209 -0.620685 31 6 0 7.648658 0.670288 -1.189750 32 1 0 -1.535275 -2.019413 1.026517 33 1 0 -0.376970 1.023147 1.163572 34 1 0 -1.864324 0.423993 1.932564 35 1 0 -0.165980 -2.147818 -1.711258 36 1 0 -1.809390 -2.719941 -1.358764 37 1 0 -0.415365 -3.512148 -0.605485 38 1 0 -1.066907 1.224716 -1.353737 39 1 0 -2.850959 0.060735 -2.538581 40 1 0 -6.007419 -1.468675 0.964118 41 1 0 -5.253121 -0.322724 -3.115597 42 1 0 -3.519728 2.338885 2.291371 43 1 0 3.112715 -1.438319 3.192796 44 1 0 -2.623614 4.572568 -1.117883 45 1 0 5.124533 -0.935567 2.290746 46 1 0 3.116985 -0.112070 -1.424275 47 1 0 7.255045 -0.211866 1.311663 48 1 0 5.267159 0.615213 -2.421800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463827 0.000000 3 F 8.794692 4.697042 0.000000 4 O 4.668652 4.289491 6.325463 0.000000 5 N 5.155655 3.660242 6.246025 2.952354 0.000000 6 N 2.575441 5.343473 8.759399 3.148492 4.814863 7 N 6.016609 4.798461 6.617039 2.801326 1.362676 8 N 7.243457 5.049721 6.482365 4.817482 2.198617 9 N 9.385264 12.879658 15.859234 9.579646 11.081996 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395888 2.406074 3.868409 12 C 3.743193 2.978669 6.412850 2.421378 1.458243 13 C 5.064397 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412842 2.838924 5.066009 15 C 1.767061 4.157607 7.872740 3.048639 4.335279 16 C 5.267600 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278466 10.026637 4.437268 5.686006 19 C 6.570213 2.343426 2.353921 4.888326 4.560271 20 C 7.450217 4.123955 2.364018 4.155528 4.698410 21 C 6.043809 3.880713 6.165819 4.230475 1.347388 22 C 1.724365 6.036153 10.202298 5.190744 5.932503 23 C 7.535929 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657022 11.188020 5.226917 6.624417 25 C 7.160309 5.445780 6.711471 4.050451 2.100844 26 C 4.724800 8.747175 12.493591 6.596306 7.748701 27 C 4.999352 8.088981 11.135767 4.943799 6.700361 28 C 6.102536 10.023950 13.601479 7.517615 8.760598 29 C 6.319480 9.453186 12.360347 6.112330 7.844926 30 C 6.795676 10.348909 13.548194 7.315946 8.810269 31 C 8.223335 11.741038 14.810924 8.540896 10.043667 32 H 2.778626 2.341795 6.096662 3.316048 4.137061 33 H 3.341918 3.897982 7.469360 2.612435 2.077573 34 H 3.490574 2.316418 6.362787 3.368110 2.063723 35 H 4.398456 4.964133 6.967426 2.554004 5.232807 36 H 4.789699 3.913716 5.479507 3.127873 5.219422 37 H 3.803957 4.607048 7.098175 3.867519 5.975321 38 H 5.274532 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883092 40 H 6.964486 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950938 3.507535 6.178955 4.903519 2.135913 43 H 2.456338 6.849926 11.162562 6.238468 6.766766 44 H 8.093223 6.449543 7.221757 4.647962 3.142443 45 H 4.454132 8.719431 12.727624 7.093176 7.995665 46 H 4.932210 7.475981 10.218710 4.019408 6.054057 47 H 6.799630 10.878270 14.591819 8.554935 9.662113 48 H 7.142310 9.930973 12.481849 6.263166 8.147654 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674193 12.650132 0.000000 10 C 3.247225 3.008717 4.535006 10.416174 0.000000 11 C 2.506285 4.490571 5.986011 10.082959 1.572323 12 C 3.586753 2.448054 3.626056 10.444368 1.555467 13 C 4.697321 3.474569 4.468206 11.870329 1.542534 14 C 3.052489 5.432120 7.084475 10.150871 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759618 12.967191 2.584977 17 C 5.535667 3.760231 4.791146 12.277038 2.560811 18 C 1.384932 6.019298 7.781832 6.883250 4.474003 19 C 6.878145 5.297678 5.323388 14.271499 3.879441 20 C 6.873237 4.794414 5.348048 13.637163 3.858662 21 C 6.064825 2.209483 1.327574 12.258987 3.632192 22 C 2.321093 6.534614 8.004317 7.793688 4.859776 23 C 7.428949 5.449834 5.575276 14.552643 4.346410 24 C 2.463842 6.714883 8.607154 5.409099 5.579325 25 C 6.408354 1.327067 1.358938 11.695072 4.164699 26 C 3.757854 7.888488 9.665896 4.843251 6.870246 27 C 2.842629 6.515038 8.589601 4.844805 5.639246 28 C 4.895244 8.738331 10.580292 3.518583 7.969280 29 C 4.230824 7.516211 9.603029 3.519604 6.931616 30 C 5.091923 8.578057 10.557860 2.596063 8.003272 31 C 6.489617 9.704166 11.686754 1.164350 9.321731 32 H 3.335391 5.007077 6.147705 10.969637 2.149660 33 H 2.957921 2.747693 4.170651 9.466812 2.167434 34 H 4.075261 3.319155 3.931936 11.134894 2.198860 35 H 2.833049 5.338358 7.228897 9.375886 2.851616 36 H 4.089923 5.568706 7.053261 11.119659 2.787020 37 H 3.282593 6.432908 8.040892 10.195368 3.518846 38 H 3.801312 1.947134 4.085216 9.735268 1.947684 39 H 5.317695 3.599025 5.011927 11.585563 2.724557 40 H 7.604724 6.132478 5.880425 15.105301 4.740463 41 H 7.619024 5.367096 5.931106 14.054792 4.728656 42 H 6.418987 3.239036 2.154567 12.872201 4.037363 43 H 3.364248 7.402628 8.756323 7.762800 5.882146 44 H 7.112236 2.106055 2.154156 11.845693 5.001516 45 H 4.120753 8.301595 9.921016 5.643160 7.162990 46 H 2.462679 5.782267 7.942695 5.661711 4.860350 47 H 5.860903 9.682873 11.445849 3.501049 8.947075 48 H 4.858206 7.650099 9.798703 3.502963 7.255002 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511115 17 C 3.593322 3.657461 1.400548 3.658442 4.951853 18 C 3.694515 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768889 4.825091 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638764 6.242210 4.770083 2.452465 23 C 5.093241 5.108612 2.803936 5.204379 6.558387 24 C 4.961558 5.591962 7.085294 5.364140 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196919 6.730875 8.383482 6.644461 4.749358 27 C 5.242612 5.839961 7.099689 5.413428 4.136186 28 C 7.390582 7.856051 9.488042 7.724261 5.998894 29 C 6.607684 7.104796 8.370355 6.689995 5.524623 30 C 7.574717 8.026859 9.489833 7.751243 6.330706 31 C 8.951730 9.348241 10.790280 9.061111 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213938 3.563854 1.090633 2.762534 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787131 3.891319 2.134659 3.677835 4.985586 40 H 5.163070 5.107561 3.433475 5.631376 6.486653 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135833 2.885250 3.971678 6.450515 5.658978 43 H 4.968226 5.524532 7.246712 5.806099 3.512021 44 H 6.536661 4.482065 5.098840 7.350341 7.022419 45 H 6.384854 6.909191 8.651818 6.950463 4.881172 46 H 4.590377 5.244114 6.256770 4.654052 3.728597 47 H 8.329748 8.756559 10.470771 8.698816 6.895258 48 H 7.068124 7.532695 8.616762 7.017767 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349851 6.855401 4.591491 5.043052 22 C 6.701232 7.351368 1.374866 8.053111 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850347 1.474339 9.307500 9.221418 25 C 4.972003 4.410595 7.279358 5.656806 5.155042 26 C 9.167899 9.211537 2.517488 10.536949 10.579185 27 C 8.153770 7.632898 2.490905 9.461262 9.008453 28 C 10.364848 10.207635 3.789930 11.727269 11.589188 29 C 9.476030 8.802697 3.773090 10.767124 10.168899 30 C 10.511087 10.032133 4.287209 11.839919 11.410730 31 C 11.858169 11.251387 5.718907 13.173075 12.621005 32 H 2.750480 3.871106 4.322418 3.982835 4.839314 33 H 4.150612 4.513114 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823940 4.176736 5.126414 35 H 4.571717 3.870862 4.128504 5.593716 5.021158 36 H 3.373486 3.036138 5.372131 4.159163 3.877710 37 H 4.551153 4.660703 4.313692 5.515866 5.606080 38 H 4.047306 2.925771 4.969521 5.108155 4.250591 39 H 3.356723 1.083086 6.671851 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978184 3.405497 1.083817 42 H 3.749002 4.831333 7.131288 4.441387 5.401919 43 H 7.622854 8.392991 2.219315 8.962919 9.643484 44 H 5.862602 4.970529 7.982504 6.447435 5.625540 45 H 9.291771 9.602757 2.749721 10.662292 10.943912 46 H 7.394403 6.676371 2.679860 8.657693 8.040709 47 H 11.294678 11.236339 4.664059 12.665503 12.616460 48 H 9.813407 8.882830 4.639856 11.050940 10.217101 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126495 8.897545 0.000000 24 C 7.829235 2.544865 9.850676 0.000000 25 C 2.098493 7.726483 5.711973 7.948385 0.000000 26 C 8.877244 3.035534 11.155172 1.407115 9.067963 27 C 7.977285 3.786962 9.813480 1.406565 7.738721 28 C 9.904052 4.421827 12.262286 2.431996 9.878297 29 C 9.103156 4.971236 11.050354 2.432367 8.668788 30 C 10.013332 5.234325 12.222429 2.813037 9.702559 31 C 11.233128 6.642327 13.495418 4.244750 10.769623 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878622 6.150668 4.666768 3.883867 34 H 2.655749 4.670656 5.116852 6.078343 4.152483 35 H 6.452473 4.889325 5.753958 4.937973 6.579965 36 H 6.207439 5.794683 4.346022 6.429293 6.650976 37 H 7.053862 4.629768 5.959651 5.384820 7.646226 38 H 3.704292 5.724644 5.156100 5.649562 3.172738 39 H 4.723208 7.343027 3.376873 7.483333 4.339573 40 H 5.104227 8.546830 2.165152 10.016716 6.404863 41 H 5.822755 9.490291 2.146821 9.898793 5.619305 42 H 1.080737 7.009637 5.209699 8.222027 3.157344 43 H 7.687299 1.079842 9.870392 2.952232 8.541923 44 H 3.143247 8.543549 6.314246 8.509134 1.081153 45 H 9.040913 2.737801 11.398061 2.167582 9.459018 46 H 7.373234 4.053385 8.911908 2.150086 7.028947 47 H 10.757196 5.080141 13.251020 3.414197 10.791336 48 H 9.418549 5.912396 11.202680 3.414756 8.755634 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751481 4.969790 6.850377 6.206397 7.053698 34 H 7.111178 6.530272 8.327115 7.835481 8.654846 35 H 6.278456 4.732884 7.223808 5.923439 7.078358 36 H 7.726427 6.404392 8.791214 7.649944 8.764962 37 H 6.548031 5.585616 7.652534 6.843528 7.788481 38 H 6.978023 5.294845 7.828816 6.367273 7.569183 39 H 8.874046 7.086643 9.762546 8.163957 9.453052 40 H 11.187064 10.279556 12.426389 11.612937 12.629381 41 H 11.281851 9.556406 12.219912 10.639961 11.934467 42 H 9.202269 8.531703 10.309955 9.714277 10.550333 43 H 2.925392 4.330668 4.264608 5.333167 5.312873 44 H 9.625818 8.149166 10.322766 8.955409 10.020514 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370983 3.258469 0.000000 34 H 10.015305 2.626676 1.778357 0.000000 35 H 8.323597 3.063800 4.285345 4.772423 0.000000 36 H 10.048726 2.501088 4.735473 4.551942 1.775492 37 H 9.102890 2.479090 4.868258 4.902487 1.773788 38 H 8.734722 4.050846 2.617917 3.475169 3.509057 39 H 10.603437 4.332201 4.555524 4.593097 3.573694 40 H 13.989380 4.506359 6.160431 4.656749 6.460749 41 H 13.082464 5.818784 6.625670 6.125803 5.584097 42 H 11.816737 4.953046 3.588875 2.556544 6.884706 43 H 6.650392 5.160838 4.728051 5.461439 5.941631 44 H 10.988746 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864840 5.947572 7.128872 6.743524 46 H 4.604688 5.593555 4.493706 6.030686 3.873563 47 H 2.681454 8.978767 7.732712 9.162572 8.243639 48 H 2.681888 8.068782 6.699067 8.357936 6.136628 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195151 4.736504 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548889 6.314822 4.798240 2.500074 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737902 43 H 6.825421 5.583463 6.725471 8.406025 9.388545 44 H 7.341776 8.396520 3.699605 4.735685 7.230594 45 H 8.036304 6.761463 7.502200 9.376753 11.223390 46 H 5.574446 4.970759 4.392827 6.073541 9.528879 47 H 9.776789 8.567526 8.855677 10.818041 13.326414 48 H 7.894988 7.254322 6.452336 8.137870 11.955046 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685645 0.000000 44 H 5.905002 4.173174 9.360459 0.000000 45 H 11.717500 9.243662 2.261385 10.099114 0.000000 46 H 8.541874 7.991193 4.803780 7.415807 4.302299 47 H 13.269029 11.115840 4.711873 11.241949 2.453860 48 H 10.584770 10.119012 6.354708 8.923293 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377729799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2304 2170. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 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 0.000000527 -0.000002747 -0.000001940 2 9 0.000000398 -0.000002356 -0.000000655 3 9 -0.000000121 0.000000558 -0.000000121 4 8 -0.000000231 0.000001247 0.000000525 5 7 -0.000000326 -0.000001034 0.000002734 6 7 0.000000069 -0.000000134 -0.000001118 7 7 -0.000000328 0.000000274 0.000003262 8 7 -0.000000364 -0.000001369 0.000004750 9 7 -0.000000351 0.000002920 -0.000000066 10 6 -0.000000042 -0.000000131 0.000000066 11 6 0.000000251 -0.000000383 -0.000001420 12 6 0.000000057 -0.000001397 0.000001157 13 6 -0.000000059 0.000000099 0.000000054 14 6 0.000000193 0.000000899 -0.000002507 15 6 0.000000374 -0.000000804 -0.000001561 16 6 0.000000269 -0.000001021 -0.000000304 17 6 -0.000000161 0.000001427 0.000000392 18 6 0.000000286 -0.000000783 -0.000001528 19 6 0.000000171 -0.000000933 -0.000000341 20 6 -0.000000236 0.000001626 0.000000235 21 6 -0.000000195 -0.000001820 0.000003486 22 6 0.000000521 -0.000002198 -0.000001694 23 6 -0.000000048 0.000000417 -0.000000009 24 6 0.000000167 -0.000000026 -0.000001057 25 6 -0.000000625 0.000000023 0.000004534 26 6 0.000000214 -0.000000686 -0.000001300 27 6 -0.000000115 0.000001404 -0.000000582 28 6 0.000000092 0.000000076 -0.000001039 29 6 -0.000000218 0.000002167 -0.000000344 30 6 -0.000000077 0.000001521 -0.000000573 31 6 -0.000000370 0.000002244 -0.000000223 32 1 0.000000409 -0.000001313 -0.000001861 33 1 0.000000017 -0.000001301 0.000001252 34 1 0.000000198 -0.000002326 0.000000819 35 1 0.000000023 0.000001793 -0.000002185 36 1 0.000000167 0.000001204 -0.000002570 37 1 0.000000369 0.000000585 -0.000003631 38 1 -0.000000360 0.000001326 0.000001551 39 1 -0.000000394 0.000002340 0.000000565 40 1 0.000000319 -0.000001849 -0.000000618 41 1 -0.000000418 0.000002646 0.000000489 42 1 0.000000042 -0.000002935 0.000003069 43 1 0.000000666 -0.000003041 -0.000001837 44 1 -0.000000769 0.000000842 0.000005389 45 1 0.000000445 -0.000001783 -0.000001630 46 1 -0.000000193 0.000001916 -0.000000472 47 1 0.000000201 -0.000000453 -0.000001151 48 1 -0.000000441 0.000003272 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001477 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 0.000000032 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= 4.18D-11 DEPred=-1.41D-12 R=-2.97D+01 Trust test=-2.97D+01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00088 0.00240 0.00343 0.00353 0.00528 Eigenvalues --- 0.00731 0.00967 0.01333 0.01448 0.01487 Eigenvalues --- 0.01744 0.01804 0.01897 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02120 0.02130 Eigenvalues --- 0.02140 0.02151 0.02162 0.02184 0.02193 Eigenvalues --- 0.02202 0.02228 0.02235 0.02271 0.02396 Eigenvalues --- 0.02447 0.02552 0.02962 0.03776 0.04497 Eigenvalues --- 0.04786 0.04916 0.05383 0.05514 0.05615 Eigenvalues --- 0.05628 0.05840 0.05942 0.06566 0.07242 Eigenvalues --- 0.07966 0.08245 0.08304 0.09417 0.12599 Eigenvalues --- 0.13882 0.15098 0.15494 0.15972 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16051 0.16083 0.16121 0.16232 0.17064 Eigenvalues --- 0.18115 0.18868 0.19611 0.20054 0.21979 Eigenvalues --- 0.22391 0.22729 0.23087 0.23862 0.23975 Eigenvalues --- 0.24079 0.24420 0.24885 0.24930 0.25002 Eigenvalues --- 0.25166 0.25469 0.25758 0.25949 0.26320 Eigenvalues --- 0.26754 0.28496 0.28690 0.29383 0.30707 Eigenvalues --- 0.31543 0.31832 0.32810 0.34431 0.34444 Eigenvalues --- 0.34556 0.34661 0.34731 0.34834 0.35040 Eigenvalues --- 0.35207 0.35436 0.35470 0.35495 0.35535 Eigenvalues --- 0.35628 0.35675 0.35703 0.35996 0.36084 Eigenvalues --- 0.36138 0.40800 0.41289 0.41499 0.41716 Eigenvalues --- 0.41935 0.42818 0.44090 0.44494 0.45107 Eigenvalues --- 0.45687 0.46150 0.46496 0.46807 0.47148 Eigenvalues --- 0.47209 0.48165 0.49354 0.49524 0.51079 Eigenvalues --- 0.51283 0.52943 0.53753 0.55003 0.59483 Eigenvalues --- 0.62101 0.64215 1.25434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.58006855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.82561879D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85819 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.694154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785103 2.573002 2 9 0 -3.575936 -1.125962 1.748578 3 9 0 -7.051390 -1.125023 -1.411077 4 8 0 -0.882154 0.266451 -1.285304 5 7 0 -2.115591 2.064142 0.705509 6 7 0 1.549898 -1.023393 0.242599 7 7 0 -1.794350 2.768374 -0.415984 8 7 0 -3.442163 3.817340 0.726078 9 7 0 8.661468 1.011287 -1.651979 10 6 0 -1.571930 -0.220243 -0.149373 11 6 0 -0.893976 -1.578995 0.258516 12 6 0 -1.436422 0.809745 1.008314 13 6 0 -3.058005 -0.467614 -0.480734 14 6 0 -0.817062 -2.549925 -0.934205 15 6 0 0.478253 -1.405637 0.870533 16 6 0 -3.986878 -0.904013 0.469162 17 6 0 -3.548271 -0.266474 -1.777159 18 6 0 2.663827 -0.995031 1.065030 19 6 0 -5.327195 -1.132324 0.191435 20 6 0 -4.886042 -0.481830 -2.108327 21 6 0 -3.098641 2.706272 1.366369 22 6 0 2.423526 -1.376950 2.363741 23 6 0 -5.753538 -0.911333 -1.112609 24 6 0 3.958286 -0.571922 0.500202 25 6 0 -2.620994 3.804830 -0.356621 26 6 0 5.141453 -0.594387 1.261506 27 6 0 4.024940 -0.131295 -0.833901 28 6 0 6.350342 -0.188714 0.714268 29 6 0 5.229269 0.276316 -1.392284 30 6 0 6.403541 0.251191 -0.620687 31 6 0 7.648672 0.670260 -1.189750 32 1 0 -1.535272 -2.019420 1.026491 33 1 0 -0.376970 1.023142 1.163576 34 1 0 -1.864318 0.423977 1.932569 35 1 0 -0.165976 -2.147790 -1.711285 36 1 0 -1.809383 -2.719923 -1.358797 37 1 0 -0.415355 -3.512133 -0.605527 38 1 0 -1.066917 1.224736 -1.353729 39 1 0 -2.850970 0.060767 -2.538578 40 1 0 -6.007413 -1.468691 0.964114 41 1 0 -5.253131 -0.322691 -3.115590 42 1 0 -3.519732 2.338856 2.291399 43 1 0 3.112706 -1.438325 3.192790 44 1 0 -2.623637 4.572579 -1.117835 45 1 0 5.124495 -0.935374 2.290809 46 1 0 3.117029 -0.112251 -1.424339 47 1 0 7.255012 -0.211696 1.311726 48 1 0 5.267209 0.615013 -2.421863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463810 0.000000 3 F 8.794682 4.697042 0.000000 4 O 4.668649 4.289489 6.325463 0.000000 5 N 5.155640 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343470 8.759402 3.148502 4.814870 7 N 6.016598 4.798461 6.617039 2.801328 1.362676 8 N 7.243442 5.049716 6.482353 4.817481 2.198617 9 N 9.385265 12.879661 15.859248 9.579664 11.082024 10 C 3.912032 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743179 2.978669 6.412849 2.421378 1.458243 13 C 5.064389 2.381493 4.152692 2.433210 2.950442 14 C 3.921304 4.103216 6.412846 2.838922 5.066010 15 C 1.767060 4.157600 7.872738 3.048642 4.335277 16 C 5.267588 1.361999 3.602135 3.753325 3.516749 17 C 6.308913 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278458 10.026637 4.437273 5.686004 19 C 6.570201 2.343426 2.353921 4.888325 4.560271 20 C 7.450210 4.123954 2.364019 4.155527 4.698409 21 C 6.043792 3.880710 6.165813 4.230475 1.347388 22 C 1.724365 6.036138 10.202291 5.190744 5.932490 23 C 7.535920 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657017 11.188023 5.226927 6.624422 25 C 7.160296 5.445777 6.711463 4.050451 2.100844 26 C 4.724799 8.747153 12.493586 6.596297 7.748652 27 C 4.999353 8.088997 11.135785 4.943839 6.700437 28 C 6.102536 10.023933 13.601477 7.517611 8.760563 29 C 6.319482 9.453202 12.360367 6.112367 7.845000 30 C 6.795677 10.348909 13.548204 7.315962 8.810289 31 C 8.223336 11.741040 14.810937 8.540913 10.043692 32 H 2.778626 2.341791 6.096658 3.316047 4.137062 33 H 3.341907 3.897982 7.469359 2.612433 2.077573 34 H 3.490554 2.316419 6.362789 3.368110 2.063723 35 H 4.398462 4.964133 6.967431 2.554002 5.232807 36 H 4.789702 3.913720 5.479514 3.127871 5.219425 37 H 3.803966 4.607049 7.098180 3.867518 5.975321 38 H 5.274529 4.630903 6.429507 0.978330 2.458614 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964472 2.577776 2.617161 5.859939 5.262515 41 H 8.406658 5.207530 2.604388 4.775194 5.490166 42 H 5.950917 3.507531 6.178947 4.903517 2.135913 43 H 2.456336 6.849909 11.162553 6.238469 6.766752 44 H 8.093212 6.449540 7.221748 4.647962 3.142443 45 H 4.454133 8.719394 12.727611 7.093152 7.995569 46 H 4.932212 7.476014 10.218738 4.019479 6.054193 47 H 6.799630 10.878243 14.591811 8.554921 9.662047 48 H 7.142312 9.931001 12.481878 6.263220 8.147771 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674229 12.650177 0.000000 10 C 3.247230 3.008718 4.535004 10.416186 0.000000 11 C 2.506285 4.490572 5.986009 10.082959 1.572324 12 C 3.586757 2.448054 3.626056 10.444385 1.555467 13 C 4.697325 3.474570 4.468199 11.870341 1.542534 14 C 3.052485 5.432122 7.084473 10.150860 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542695 4.367733 4.759611 12.967200 2.584976 17 C 5.535673 3.760231 4.791137 12.277055 2.560810 18 C 1.384932 6.019300 7.781833 6.883251 4.474004 19 C 6.878146 5.297679 5.323379 14.271508 3.879441 20 C 6.873243 4.794414 5.348037 13.637180 3.858661 21 C 6.064831 2.209483 1.327574 12.259020 3.632191 22 C 2.321093 6.534605 8.004305 7.793690 4.859772 23 C 7.428952 5.449835 5.575265 14.552656 4.346410 24 C 2.463843 6.714894 8.607164 5.409099 5.579329 25 C 6.408365 1.327067 1.358938 11.695118 4.164697 26 C 3.757857 7.888441 9.665841 4.843251 6.870231 27 C 2.842626 6.515127 8.589696 4.844805 5.639277 28 C 4.895246 8.738298 10.580253 3.518583 7.969270 29 C 4.230822 7.516298 9.603127 3.519604 6.931645 30 C 5.091923 8.578084 10.557891 2.596063 8.003282 31 C 6.489617 9.704198 11.686793 1.164350 9.321743 32 H 3.335391 5.007078 6.147703 10.969636 2.149660 33 H 2.957925 2.747692 4.170654 9.466829 2.167434 34 H 4.075261 3.319155 3.931936 11.134904 2.198861 35 H 2.833047 5.338359 7.228895 9.375876 2.851616 36 H 4.089920 5.568709 7.053260 11.119649 2.787021 37 H 3.282585 6.432909 8.040890 10.195347 3.518847 38 H 3.801324 1.947137 4.085216 9.735296 1.947685 39 H 5.317705 3.599026 5.011919 11.585584 2.724557 40 H 7.604724 6.132478 5.880416 15.105307 4.740463 41 H 7.619030 5.367096 5.931094 14.054811 4.728656 42 H 6.418991 3.239035 2.154567 12.872229 4.037361 43 H 3.364248 7.402619 8.756311 7.762805 5.882142 44 H 7.112248 2.106055 2.154156 11.845747 5.001515 45 H 4.120759 8.301500 9.920902 5.643159 7.162961 46 H 2.462674 5.782424 7.942857 5.661710 4.860405 47 H 5.860906 9.682808 11.445771 3.501050 8.947055 48 H 4.858203 7.650237 9.798856 3.502963 7.255046 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172698 3.119692 1.398411 3.837473 4.511111 17 C 3.593322 3.657460 1.400549 3.658446 4.951854 18 C 3.694516 4.480232 5.950371 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859832 5.851419 20 C 4.768889 4.825090 2.447648 4.712980 6.205053 21 C 4.944835 2.547153 3.672464 6.174613 5.472460 22 C 3.934287 4.638752 6.242204 4.770087 2.452464 23 C 5.093241 5.108612 2.803936 5.204384 6.558385 24 C 4.961558 5.591964 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296529 6.631040 6.185483 26 C 6.196923 6.730835 8.383471 6.644485 4.749360 27 C 5.242609 5.840017 7.099714 5.413392 4.136185 28 C 7.390585 7.856022 9.488035 7.724278 5.998896 29 C 6.607681 7.104848 8.370380 6.689962 5.524622 30 C 7.574717 8.026871 9.489842 7.751235 6.330707 31 C 8.951730 9.348256 10.790291 9.061101 7.743967 32 H 1.093170 2.830950 2.645476 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166674 2.591572 34 H 2.784944 1.089108 2.836169 4.261365 3.156430 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720835 1.092648 3.454061 37 H 2.170869 4.725007 4.033394 1.093271 2.722979 38 H 3.238850 2.426520 2.755104 3.806112 3.775414 39 H 3.787134 3.891319 2.134660 3.677840 4.985589 40 H 5.163068 5.107561 3.433475 5.631379 6.486648 41 H 5.653771 5.732039 3.432499 5.421967 7.064751 42 H 5.135831 2.885249 3.971673 6.450513 5.658972 43 H 4.968225 5.524520 7.246705 5.806102 3.512021 44 H 6.536661 4.482065 5.098835 7.350340 7.022420 45 H 6.384861 6.909115 8.651794 6.950510 4.881177 46 H 4.590370 5.244216 6.256813 4.653983 3.728595 47 H 8.329752 8.756508 10.470756 8.698845 6.895260 48 H 7.068119 7.532776 8.616800 7.017714 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824670 4.349845 6.855399 4.591486 5.043045 22 C 6.701222 7.351365 1.374866 8.053101 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850355 1.474339 9.307500 9.221425 25 C 4.971998 4.410589 7.279361 5.656800 5.155034 26 C 9.167885 9.211532 2.517489 10.536937 10.579183 27 C 8.153790 7.632925 2.490904 9.461280 9.008476 28 C 10.364837 10.207635 3.789931 11.727261 11.589189 29 C 9.476050 8.802724 3.773090 10.767143 10.168924 30 C 10.511093 10.032147 4.287210 11.839925 11.410744 31 C 11.858177 11.251403 5.718908 13.173083 12.621020 32 H 2.750476 3.871103 4.322418 3.982831 4.839310 33 H 4.150611 4.513112 3.650915 5.485966 5.770790 34 H 2.900065 4.132130 4.823931 4.176738 5.126416 35 H 4.571720 3.870867 4.128507 5.593720 5.021164 36 H 3.373491 3.036144 5.372132 4.159170 3.877716 37 H 4.551156 4.660707 4.313691 5.515870 5.606085 38 H 4.047305 2.925768 4.969529 5.108154 4.250588 39 H 3.356723 1.083086 6.671858 3.874033 2.149662 40 H 2.155551 3.873924 8.684754 1.082992 3.416323 41 H 3.846009 2.168203 8.978188 3.405497 1.083817 42 H 3.748996 4.831327 7.131282 4.441380 5.401912 43 H 7.622843 8.392988 2.219316 8.962907 9.643479 44 H 5.862597 4.970522 7.982510 6.447428 5.625531 45 H 9.291743 9.602742 2.749723 10.662269 10.943900 46 H 7.394439 6.676413 2.679860 8.657725 8.040744 47 H 11.294659 11.236332 4.664060 12.665487 12.616455 48 H 9.813439 8.882868 4.639856 11.050969 10.217136 21 22 23 24 25 21 C 0.000000 22 C 6.939869 0.000000 23 C 5.126488 8.897539 0.000000 24 C 7.829241 2.544865 9.850680 0.000000 25 C 2.098493 7.726474 5.711966 7.948398 0.000000 26 C 8.877190 3.035532 11.155166 1.407115 9.067913 27 C 7.977367 3.786964 9.813500 1.406565 7.738819 28 C 9.904012 4.421827 12.262283 2.431996 9.878263 29 C 9.103238 4.971238 11.050375 2.432367 8.668889 30 C 10.013355 5.234326 12.222439 2.813037 9.702593 31 C 11.233158 6.642328 13.495430 4.244750 10.769665 32 H 4.989169 4.227658 4.857713 5.705385 6.083888 33 H 3.206485 3.878610 6.150667 4.666769 3.883868 34 H 2.655749 4.670638 5.116854 6.078339 4.152483 35 H 6.452472 4.889331 5.753963 4.937973 6.579964 36 H 6.207439 5.794686 4.346028 6.429292 6.650975 37 H 7.053861 4.629774 5.959656 5.384813 7.646225 38 H 3.704293 5.724644 5.156098 5.649576 3.172738 39 H 4.723204 7.343029 3.376873 7.483345 4.339567 40 H 5.104222 8.546818 2.165151 10.016714 6.404858 41 H 5.822749 9.490290 2.146821 9.898802 5.619296 42 H 1.080736 7.009619 5.209692 8.222029 3.157344 43 H 7.687284 1.079842 9.870384 2.952234 8.541915 44 H 3.143247 8.543543 6.314238 8.509151 1.081153 45 H 9.040804 2.737798 11.398045 2.167582 9.458912 46 H 7.373376 4.053389 8.911940 2.150086 7.029115 47 H 10.757122 5.080139 13.251011 3.414197 10.791264 48 H 9.418679 5.912399 11.202712 3.414756 8.755793 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794211 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831151 6.159711 8.101351 7.541876 8.419835 33 H 5.751433 4.969854 6.850343 6.206455 7.053710 34 H 7.111134 6.530317 8.327082 7.835524 8.654852 35 H 6.278483 4.732846 7.223828 5.923404 7.078352 36 H 7.726449 6.404361 8.791231 7.649914 8.764955 37 H 6.548066 5.585556 7.652557 6.843472 7.788464 38 H 6.978003 5.294908 7.828805 6.367334 7.569206 39 H 8.874046 7.086674 9.762550 8.163988 9.453070 40 H 11.187049 10.279572 12.426378 11.612953 12.629385 41 H 11.281852 9.556430 12.219916 10.639986 11.934483 42 H 9.202213 8.531777 10.309913 9.714350 10.550352 43 H 2.925389 4.330673 4.264608 5.333173 5.312877 44 H 9.625769 8.149272 10.322733 8.955520 10.020553 45 H 1.084447 3.408720 2.132062 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258473 0.000000 34 H 10.015314 2.626679 1.778357 0.000000 35 H 8.323589 3.063800 4.285342 4.772424 0.000000 36 H 10.048718 2.501087 4.735473 4.551946 1.775492 37 H 9.102871 2.479091 4.868256 4.902488 1.773788 38 H 8.734748 4.050846 2.617917 3.475171 3.509055 39 H 10.603457 4.332200 4.555523 4.593099 3.573700 40 H 13.989386 4.506355 6.160431 4.656751 6.460753 41 H 13.082482 5.818780 6.625668 6.125804 5.584103 42 H 11.816761 4.953043 3.588877 2.556543 6.884704 43 H 6.650396 5.160836 4.728041 5.461420 5.941637 44 H 10.988794 7.016917 4.780256 5.205038 7.180226 45 H 4.589534 6.864849 5.947483 7.128792 6.743574 46 H 4.604688 5.593547 4.493823 6.030770 3.873484 47 H 2.681454 8.978771 7.732653 9.162517 8.243672 48 H 2.681888 8.068776 6.699156 8.358005 6.136571 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195156 4.736509 2.437527 0.000000 40 H 4.958321 6.157154 6.085675 4.956938 0.000000 41 H 4.548895 6.314827 4.798236 2.500072 4.304213 42 H 6.468420 7.229343 4.532606 5.381971 4.737896 43 H 6.825423 5.583467 6.725472 8.406027 9.388530 44 H 7.341774 8.396519 3.699605 4.735678 7.230588 45 H 8.036349 6.761537 7.502154 9.376743 11.223365 46 H 5.574386 4.970652 4.392940 6.073588 9.528907 47 H 9.776817 8.567571 8.855648 10.818038 13.326395 48 H 7.894939 7.254236 6.452428 8.137913 11.955073 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536960 7.685625 0.000000 44 H 5.904992 4.173174 9.360453 0.000000 45 H 11.717493 9.243551 2.261376 10.099007 0.000000 46 H 8.541908 7.991321 4.803787 7.415984 4.302299 47 H 13.269028 11.115763 4.711870 11.241876 2.453858 48 H 10.584805 10.119130 6.354715 8.923467 4.963200 46 47 48 46 H 0.000000 47 H 4.961738 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376498287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2067. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1650 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2067. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 327 221. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000002399 -0.000001861 2 9 0.000000330 -0.000002380 -0.000000572 3 9 -0.000000120 0.000000566 -0.000000112 4 8 -0.000000129 0.000001249 0.000000409 5 7 -0.000000039 -0.000000964 0.000002796 6 7 0.000000054 0.000000200 -0.000001097 7 7 -0.000000677 -0.000000068 0.000002882 8 7 -0.000000276 -0.000001213 0.000004524 9 7 -0.000000451 0.000002897 0.000000008 10 6 0.000000040 -0.000000049 0.000000319 11 6 0.000000164 -0.000000290 -0.000001457 12 6 0.000000175 -0.000001151 0.000001168 13 6 -0.000000064 0.000000128 -0.000000239 14 6 0.000000203 0.000000787 -0.000002652 15 6 0.000000546 -0.000001240 -0.000001633 16 6 0.000000099 -0.000001118 -0.000000124 17 6 -0.000000348 0.000001430 0.000000226 18 6 0.000000233 -0.000000852 -0.000001204 19 6 0.000000067 -0.000000913 -0.000000409 20 6 -0.000000327 0.000001561 0.000000369 21 6 -0.000000254 -0.000002113 0.000003320 22 6 0.000000518 -0.000002455 -0.000001700 23 6 0.000000188 0.000000478 -0.000000120 24 6 0.000000120 -0.000000017 -0.000001137 25 6 -0.000000501 0.000000224 0.000004972 26 6 0.000000466 -0.000000656 -0.000001250 27 6 -0.000000134 0.000001492 -0.000000810 28 6 0.000000005 0.000000016 -0.000001012 29 6 -0.000000182 0.000002162 -0.000000194 30 6 -0.000000086 0.000001523 -0.000000579 31 6 -0.000000284 0.000002276 -0.000000337 32 1 0.000000459 -0.000001321 -0.000001834 33 1 0.000000000 -0.000001289 0.000001292 34 1 0.000000173 -0.000002409 0.000000793 35 1 0.000000020 0.000001845 -0.000002148 36 1 0.000000118 0.000001229 -0.000002567 37 1 0.000000332 0.000000593 -0.000003590 38 1 -0.000000326 0.000001331 0.000001660 39 1 -0.000000333 0.000002310 0.000000639 40 1 0.000000348 -0.000001853 -0.000000596 41 1 -0.000000434 0.000002634 0.000000526 42 1 -0.000000084 -0.000002941 0.000003184 43 1 0.000000677 -0.000003004 -0.000001990 44 1 -0.000000767 0.000000826 0.000005378 45 1 0.000000406 -0.000001843 -0.000001621 46 1 -0.000000194 0.000001947 -0.000000448 47 1 0.000000214 -0.000000477 -0.000001158 48 1 -0.000000466 0.000003309 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005378 RMS 0.000001481 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 0.000000071 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= -3.46D-11 DEPred=-1.69D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00240 0.00332 0.00395 0.00526 Eigenvalues --- 0.00729 0.00967 0.01329 0.01439 0.01484 Eigenvalues --- 0.01746 0.01795 0.01890 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02113 0.02121 0.02130 Eigenvalues --- 0.02139 0.02150 0.02162 0.02182 0.02192 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02395 Eigenvalues --- 0.02447 0.02558 0.02957 0.03775 0.04663 Eigenvalues --- 0.04770 0.04900 0.05410 0.05514 0.05620 Eigenvalues --- 0.05727 0.05837 0.05931 0.06562 0.07262 Eigenvalues --- 0.07968 0.08199 0.08305 0.09418 0.12577 Eigenvalues --- 0.13902 0.15096 0.15435 0.15973 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16022 Eigenvalues --- 0.16048 0.16083 0.16122 0.16235 0.17072 Eigenvalues --- 0.18110 0.18825 0.19612 0.20212 0.21981 Eigenvalues --- 0.22396 0.22737 0.22984 0.23861 0.23965 Eigenvalues --- 0.24023 0.24415 0.24898 0.24935 0.25014 Eigenvalues --- 0.25155 0.25472 0.25756 0.25951 0.26312 Eigenvalues --- 0.26696 0.28479 0.28718 0.29350 0.30624 Eigenvalues --- 0.31516 0.31825 0.33086 0.34431 0.34467 Eigenvalues --- 0.34556 0.34676 0.34727 0.34842 0.35041 Eigenvalues --- 0.35216 0.35436 0.35457 0.35495 0.35535 Eigenvalues --- 0.35627 0.35675 0.35699 0.36003 0.36068 Eigenvalues --- 0.36201 0.40781 0.41248 0.41535 0.41706 Eigenvalues --- 0.41928 0.42826 0.44149 0.44560 0.45154 Eigenvalues --- 0.45665 0.46146 0.46459 0.46800 0.47146 Eigenvalues --- 0.47185 0.48180 0.49346 0.49478 0.50776 Eigenvalues --- 0.51260 0.52886 0.53737 0.54991 0.59447 Eigenvalues --- 0.62185 0.64127 1.25362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.09586002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41109 0.58891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 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-0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 -0.00000 -0.00000 -0.00000 3.13825 D101 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00001 0.00000 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00001 -0.00000 0.00001 -3.13408 D105 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D108 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 -0.00001 0.00000 -0.00001 3.13532 D112 -0.00392 -0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.791263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785104 2.573012 2 9 0 -3.575942 -1.125950 1.748583 3 9 0 -7.051388 -1.125026 -1.411081 4 8 0 -0.882150 0.266437 -1.285304 5 7 0 -2.115588 2.064144 0.705494 6 7 0 1.549895 -1.023392 0.242607 7 7 0 -1.794344 2.768366 -0.416004 8 7 0 -3.442149 3.817349 0.726053 9 7 0 8.661456 1.011313 -1.651979 10 6 0 -1.571929 -0.220248 -0.149370 11 6 0 -0.893978 -1.578998 0.258529 12 6 0 -1.436423 0.809747 1.008311 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817067 -2.549937 -0.934185 15 6 0 0.478253 -1.405638 0.870543 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548267 -0.266487 -1.777160 18 6 0 2.663827 -0.995034 1.065035 19 6 0 -5.327197 -1.132320 0.191436 20 6 0 -4.886037 -0.481843 -2.108330 21 6 0 -3.098635 2.706283 1.366350 22 6 0 2.423530 -1.376954 2.363746 23 6 0 -5.753537 -0.911337 -1.112611 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620981 3.804829 -0.356646 26 6 0 5.141464 -0.594447 1.261486 27 6 0 4.024923 -0.131231 -0.833878 28 6 0 6.350351 -0.188766 0.714248 29 6 0 5.229249 0.276387 -1.392263 30 6 0 6.403534 0.251205 -0.620686 31 6 0 7.648662 0.670281 -1.189750 32 1 0 -1.535274 -2.019416 1.026509 33 1 0 -0.376970 1.023144 1.163575 34 1 0 -1.864323 0.423986 1.932565 35 1 0 -0.165979 -2.147810 -1.711267 36 1 0 -1.809389 -2.719934 -1.358775 37 1 0 -0.415364 -3.512144 -0.605500 38 1 0 -1.066909 1.224723 -1.353733 39 1 0 -2.850962 0.060747 -2.538580 40 1 0 -6.007417 -1.468680 0.964116 41 1 0 -5.253124 -0.322710 -3.115595 42 1 0 -3.519728 2.338875 2.291382 43 1 0 3.112713 -1.438325 3.192793 44 1 0 -2.623619 4.572572 -1.117865 45 1 0 5.124517 -0.935490 2.290771 46 1 0 3.117001 -0.112142 -1.424300 47 1 0 7.255031 -0.211795 1.311688 48 1 0 5.267177 0.615135 -2.421825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668651 4.289490 6.325464 0.000000 5 N 5.155651 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343471 8.759400 3.148494 4.814864 7 N 6.016606 4.798461 6.617038 2.801326 1.362676 8 N 7.243453 5.049721 6.482362 4.817482 2.198617 9 N 9.385264 12.879659 15.859238 9.579650 11.082004 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868409 12 C 3.743189 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157604 7.872740 3.048640 4.335278 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437269 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364019 4.155528 4.698409 21 C 6.043805 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190743 5.932499 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657020 11.188021 5.226919 6.624417 25 C 7.160305 5.445780 6.711468 4.050451 2.100844 26 C 4.724799 8.747167 12.493589 6.596301 7.748680 27 C 4.999352 8.088987 11.135773 4.943813 6.700389 28 C 6.102536 10.023944 13.601478 7.517611 8.760582 29 C 6.319481 9.453192 12.360354 6.112343 7.844953 30 C 6.795676 10.348909 13.548197 7.315950 8.810275 31 C 8.223335 11.741038 14.810928 8.540900 10.043674 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341915 3.897981 7.469360 2.612435 2.077573 34 H 3.490570 2.316417 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967428 2.554004 5.232807 36 H 4.789700 3.913716 5.479509 3.127872 5.219422 37 H 3.803959 4.607047 7.098176 3.867519 5.975321 38 H 5.274531 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507536 6.178953 4.903519 2.135913 43 H 2.456338 6.849921 11.162560 6.238469 6.766763 44 H 8.093220 6.449543 7.221754 4.647962 3.142443 45 H 4.454132 8.719417 12.727619 7.093165 7.995626 46 H 4.932211 7.475994 10.218721 4.019434 6.054109 47 H 6.799630 10.878260 14.591816 8.554927 9.662084 48 H 7.142311 9.930983 12.481859 6.263185 8.147697 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674203 12.650144 0.000000 10 C 3.247226 3.008717 4.535006 10.416177 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586753 2.448054 3.626056 10.444373 1.555467 13 C 4.697322 3.474568 4.468205 11.870332 1.542534 14 C 3.052489 5.432120 7.084475 10.150869 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759617 12.967194 2.584976 17 C 5.535668 3.760230 4.791144 12.277043 2.560811 18 C 1.384932 6.019298 7.781831 6.883250 4.474003 19 C 6.878146 5.297677 5.323387 14.271502 3.879441 20 C 6.873239 4.794412 5.348046 13.637168 3.858662 21 C 6.064825 2.209483 1.327574 12.258995 3.632192 22 C 2.321093 6.534612 8.004313 7.793689 4.859775 23 C 7.428949 5.449833 5.575274 14.552646 4.346410 24 C 2.463842 6.714885 8.607155 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695084 4.164699 26 C 3.757855 7.888468 9.665871 4.843251 6.870239 27 C 2.842628 6.515071 8.589635 4.844805 5.639257 28 C 4.895244 8.738315 10.580272 3.518583 7.969275 29 C 4.230824 7.516242 9.603063 3.519604 6.931627 30 C 5.091923 8.578065 10.557867 2.596063 8.003275 31 C 6.489617 9.704175 11.686763 1.164350 9.321734 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957922 2.747693 4.170651 9.466817 2.167435 34 H 4.075261 3.319155 3.931936 11.134897 2.198860 35 H 2.833049 5.338358 7.228897 9.375883 2.851616 36 H 4.089923 5.568706 7.053261 11.119657 2.787020 37 H 3.282592 6.432908 8.040892 10.195364 3.518846 38 H 3.801314 1.947134 4.085216 9.735275 1.947685 39 H 5.317697 3.599024 5.011925 11.585569 2.724557 40 H 7.604724 6.132477 5.880424 15.105302 4.740463 41 H 7.619026 5.367094 5.931103 14.054797 4.728656 42 H 6.418988 3.239036 2.154567 12.872209 4.037363 43 H 3.364248 7.402626 8.756320 7.762802 5.882145 44 H 7.112238 2.106055 2.154156 11.845707 5.001516 45 H 4.120755 8.301555 9.920968 5.643160 7.162978 46 H 2.462677 5.782327 7.942757 5.661710 4.860371 47 H 5.860904 9.682844 11.445813 3.501049 8.947066 48 H 4.858205 7.650150 9.798759 3.502963 7.255018 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480235 5.950371 4.304792 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638761 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591962 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730859 8.383477 6.644472 4.749359 27 C 5.242611 5.839982 7.099698 5.413415 4.136186 28 C 7.390583 7.856039 9.488038 7.724269 5.998895 29 C 6.607683 7.104816 8.370363 6.689984 5.524623 30 C 7.574717 8.026862 9.489836 7.751242 6.330706 31 C 8.951730 9.348245 10.790283 9.061109 7.743966 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486651 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658976 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022420 45 H 6.384857 6.909160 8.651808 6.950482 4.881174 46 H 4.590374 5.244154 6.256786 4.654026 3.728596 47 H 8.329750 8.756538 10.470764 8.698829 6.895259 48 H 7.068122 7.532726 8.616776 7.017748 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349850 6.855400 4.591490 5.043050 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279358 5.656804 5.155039 26 C 9.167893 9.211534 2.517488 10.536944 10.579184 27 C 8.153778 7.632907 2.490905 9.461268 9.008461 28 C 10.364843 10.207634 3.789930 11.727265 11.589187 29 C 9.476037 8.802706 3.773090 10.767131 10.168908 30 C 10.511089 10.032137 4.287209 11.839921 11.410734 31 C 11.858171 11.251391 5.718907 13.173078 12.621009 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513113 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823938 4.176735 5.126413 35 H 4.571718 3.870864 4.128505 5.593717 5.021161 36 H 3.373487 3.036140 5.372132 4.159165 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131286 4.441386 5.401918 43 H 7.622851 8.392991 2.219315 8.962916 9.643483 44 H 5.862601 4.970527 7.982505 6.447433 5.625537 45 H 9.291760 9.602750 2.749722 10.662283 10.943906 46 H 7.394416 6.676386 2.679860 8.657705 8.040722 47 H 11.294670 11.236335 4.664059 12.665497 12.616457 48 H 9.813419 8.882843 4.639856 11.050950 10.217113 21 22 23 24 25 21 C 0.000000 22 C 6.939879 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829236 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711971 7.948387 0.000000 26 C 8.877221 3.035533 11.155169 1.407115 9.067940 27 C 7.977315 3.786963 9.813487 1.406565 7.738756 28 C 9.904033 4.421827 12.262284 2.431996 9.878279 29 C 9.103185 4.971237 11.050361 2.432367 8.668824 30 C 10.013337 5.234325 12.222432 2.813037 9.702568 31 C 11.233136 6.642327 13.495421 4.244750 10.769634 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666768 3.883867 34 H 2.655749 4.670652 5.116851 6.078343 4.152483 35 H 6.452474 4.889326 5.753960 4.937973 6.579965 36 H 6.207439 5.794684 4.346024 6.429293 6.650975 37 H 7.053862 4.629770 5.959652 5.384820 7.646226 38 H 3.704292 5.724643 5.156100 5.649564 3.172738 39 H 4.723207 7.343028 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016716 6.404862 41 H 5.822754 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009632 5.209698 8.222026 3.157343 43 H 7.687295 1.079842 9.870390 2.952233 8.541921 44 H 3.143247 8.543547 6.314244 8.509137 1.081153 45 H 9.040868 2.737800 11.398055 2.167582 9.458973 46 H 7.373288 4.053387 8.911920 2.150086 7.029010 47 H 10.757163 5.080140 13.251016 3.414197 10.791303 48 H 9.418597 5.912397 11.202691 3.414756 8.755692 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751461 4.969815 6.850363 6.206420 7.053702 34 H 7.111161 6.530291 8.327102 7.835498 8.654849 35 H 6.278467 4.732870 7.223817 5.923426 7.078357 36 H 7.726437 6.404381 8.791222 7.649933 8.764961 37 H 6.548048 5.585595 7.652546 6.843509 7.788478 38 H 6.978012 5.294866 7.828808 6.367294 7.569188 39 H 8.874044 7.086653 9.762546 8.163967 9.453057 40 H 11.187058 10.279562 12.426385 11.612943 12.629382 41 H 11.281850 9.556414 12.219913 10.639969 11.934472 42 H 9.202245 8.531731 10.309936 9.714303 10.550338 43 H 2.925390 4.330670 4.264608 5.333169 5.312874 44 H 9.625795 8.149204 10.322748 8.955448 10.020524 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370987 3.258470 0.000000 34 H 10.015309 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285345 4.772423 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102886 2.479090 4.868258 4.902487 1.773788 38 H 8.734728 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332201 4.555524 4.593097 3.573696 40 H 13.989382 4.506358 6.160430 4.656748 6.460750 41 H 13.082469 5.818784 6.625669 6.125802 5.584100 42 H 11.816743 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728049 5.461435 5.941632 44 H 10.988758 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864844 5.947536 7.128841 6.743544 46 H 4.604688 5.593552 4.493752 6.030719 3.873533 47 H 2.681454 8.978769 7.732688 9.162551 8.243653 48 H 2.681888 8.068780 6.699102 8.357963 6.136607 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737902 43 H 6.825422 5.583464 6.725471 8.406026 9.388541 44 H 7.341775 8.396520 3.699605 4.735683 7.230592 45 H 8.036323 6.761495 7.502179 9.376747 11.223381 46 H 5.574423 4.970720 4.392869 6.073558 9.528890 47 H 9.776801 8.567547 8.855662 10.818038 13.326406 48 H 7.894970 7.254291 6.452369 8.137884 11.955056 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.904999 4.173174 9.360458 0.000000 45 H 11.717497 9.243616 2.261381 10.099068 0.000000 46 H 8.541886 7.991243 4.803783 7.415874 4.302299 47 H 13.269027 11.115806 4.711871 11.241914 2.453859 48 H 10.584782 10.119056 6.354711 8.923356 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377378112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1482 491. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000579 -0.000002680 -0.000001917 2 9 0.000000373 -0.000002364 -0.000000631 3 9 -0.000000076 0.000000569 -0.000000107 4 8 -0.000000224 0.000001248 0.000000514 5 7 -0.000000323 -0.000000989 0.000002740 6 7 0.000000159 -0.000000080 -0.000001221 7 7 -0.000000368 0.000000239 0.000003217 8 7 -0.000000434 -0.000001377 0.000004844 9 7 -0.000000373 0.000002907 -0.000000055 10 6 -0.000000028 -0.000000061 0.000000042 11 6 0.000000243 -0.000000438 -0.000001486 12 6 0.000000057 -0.000001339 0.000001188 13 6 -0.000000049 0.000000093 0.000000056 14 6 0.000000197 0.000000891 -0.000002535 15 6 0.000000317 -0.000000877 -0.000001481 16 6 0.000000209 -0.000001041 -0.000000293 17 6 -0.000000192 0.000001431 0.000000352 18 6 0.000000284 -0.000000784 -0.000001397 19 6 0.000000191 -0.000000927 -0.000000333 20 6 -0.000000240 0.000001616 0.000000248 21 6 -0.000000207 -0.000001854 0.000003461 22 6 0.000000508 -0.000002245 -0.000001706 23 6 -0.000000076 0.000000408 -0.000000039 24 6 0.000000170 -0.000000027 -0.000001047 25 6 -0.000000510 0.000000020 0.000004499 26 6 0.000000203 -0.000000690 -0.000001269 27 6 -0.000000126 0.000001398 -0.000000600 28 6 0.000000095 0.000000055 -0.000000977 29 6 -0.000000240 0.000002174 -0.000000370 30 6 -0.000000120 0.000001516 -0.000000579 31 6 -0.000000268 0.000002284 -0.000000270 32 1 0.000000402 -0.000001322 -0.000001848 33 1 0.000000034 -0.000001308 0.000001256 34 1 0.000000210 -0.000002338 0.000000822 35 1 0.000000021 0.000001800 -0.000002176 36 1 0.000000164 0.000001211 -0.000002561 37 1 0.000000366 0.000000589 -0.000003617 38 1 -0.000000371 0.000001295 0.000001577 39 1 -0.000000381 0.000002342 0.000000567 40 1 0.000000319 -0.000001848 -0.000000624 41 1 -0.000000419 0.000002643 0.000000497 42 1 0.000000040 -0.000002924 0.000003053 43 1 0.000000637 -0.000003035 -0.000001893 44 1 -0.000000777 0.000000856 0.000005379 45 1 0.000000443 -0.000001787 -0.000001656 46 1 -0.000000203 0.000001926 -0.000000474 47 1 0.000000220 -0.000000457 -0.000001156 48 1 -0.000000439 0.000003282 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005379 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000022 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 69 DE= 1.96D-11 DEPred=-2.79D-11 R=-7.01D-01 Trust test=-7.01D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00240 0.00337 0.00355 0.00531 Eigenvalues --- 0.00731 0.00967 0.01332 0.01450 0.01489 Eigenvalues --- 0.01744 0.01809 0.01898 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02115 0.02120 0.02130 Eigenvalues --- 0.02140 0.02151 0.02162 0.02185 0.02193 Eigenvalues --- 0.02202 0.02228 0.02235 0.02271 0.02396 Eigenvalues --- 0.02447 0.02560 0.02961 0.03776 0.04552 Eigenvalues --- 0.04788 0.04920 0.05396 0.05514 0.05619 Eigenvalues --- 0.05667 0.05838 0.05981 0.06565 0.07253 Eigenvalues --- 0.07964 0.08247 0.08306 0.09418 0.12623 Eigenvalues --- 0.13899 0.15091 0.15543 0.15973 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16052 0.16083 0.16124 0.16237 0.17074 Eigenvalues --- 0.18111 0.18885 0.19597 0.20050 0.21979 Eigenvalues --- 0.22391 0.22727 0.23112 0.23868 0.23981 Eigenvalues --- 0.24096 0.24418 0.24883 0.24934 0.25004 Eigenvalues --- 0.25170 0.25472 0.25757 0.25948 0.26309 Eigenvalues --- 0.26746 0.28507 0.28687 0.29368 0.30679 Eigenvalues --- 0.31578 0.31824 0.32772 0.34431 0.34469 Eigenvalues --- 0.34557 0.34668 0.34734 0.34841 0.35041 Eigenvalues --- 0.35211 0.35436 0.35474 0.35494 0.35535 Eigenvalues --- 0.35626 0.35673 0.35703 0.35993 0.36075 Eigenvalues --- 0.36142 0.40813 0.41291 0.41536 0.41736 Eigenvalues --- 0.41937 0.42825 0.44091 0.44521 0.45118 Eigenvalues --- 0.45680 0.46148 0.46483 0.46811 0.47150 Eigenvalues --- 0.47211 0.48169 0.49340 0.49540 0.51148 Eigenvalues --- 0.51353 0.52945 0.53747 0.55040 0.59537 Eigenvalues --- 0.62132 0.64195 1.25465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.32836554D-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: 0.73797 0.26203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 -0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 0.00000 -0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 -0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 -0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 -0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 -0.00000 0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 -0.00000 0.00000 2.10094 A4 1.90643 0.00000 -0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 -0.00000 0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 -0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 -0.00000 0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A16 1.97917 -0.00000 -0.00000 0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 -0.00000 0.00000 1.95464 A22 1.88950 -0.00000 -0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 -0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 -0.00000 0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 -0.00000 0.00000 1.94211 A26 1.90688 0.00000 -0.00000 0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 -0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 0.00000 -0.00000 0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89586 0.00000 -0.00000 0.00000 -0.00000 1.89586 A35 1.88977 0.00000 -0.00000 0.00000 0.00000 1.88977 A36 1.97862 0.00000 -0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 -0.00000 0.00000 0.00000 2.19734 A39 2.08119 0.00000 -0.00000 0.00000 -0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 0.00000 0.00000 -0.00000 0.00000 2.16151 A42 2.13331 0.00000 -0.00000 0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 -0.00000 0.00000 2.05869 A44 2.09116 -0.00000 -0.00000 0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 -0.00000 0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 -0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A50 2.12493 -0.00000 -0.00000 0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 -0.00000 0.00000 2.06761 A52 2.12094 0.00000 -0.00000 0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 -0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 -0.00000 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-0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.928188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785102 2.573010 2 9 0 -3.575942 -1.125954 1.748581 3 9 0 -7.051387 -1.125026 -1.411083 4 8 0 -0.882150 0.266442 -1.285303 5 7 0 -2.115591 2.064144 0.705499 6 7 0 1.549896 -1.023392 0.242605 7 7 0 -1.794348 2.768368 -0.415998 8 7 0 -3.442154 3.817347 0.726062 9 7 0 8.661460 1.011303 -1.651981 10 6 0 -1.571929 -0.220246 -0.149370 11 6 0 -0.893977 -1.578996 0.258527 12 6 0 -1.436424 0.809747 1.008313 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817066 -2.549933 -0.934189 15 6 0 0.478253 -1.405637 0.870541 16 6 0 -3.986880 -0.904011 0.469163 17 6 0 -3.548267 -0.266484 -1.777161 18 6 0 2.663828 -0.995032 1.065034 19 6 0 -5.327197 -1.132321 0.191434 20 6 0 -4.886037 -0.481840 -2.108330 21 6 0 -3.098638 2.706280 1.366357 22 6 0 2.423530 -1.376952 2.363745 23 6 0 -5.753536 -0.911337 -1.112613 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620986 3.804830 -0.356637 26 6 0 5.141462 -0.594431 1.261490 27 6 0 4.024928 -0.131249 -0.833885 28 6 0 6.350349 -0.188753 0.714252 29 6 0 5.229255 0.276367 -1.392269 30 6 0 6.403536 0.251200 -0.620687 31 6 0 7.648666 0.670273 -1.189752 32 1 0 -1.535273 -2.019416 1.026505 33 1 0 -0.376972 1.023144 1.163577 34 1 0 -1.864324 0.423984 1.932567 35 1 0 -0.165978 -2.147804 -1.711271 36 1 0 -1.809387 -2.719930 -1.358780 37 1 0 -0.415362 -3.512141 -0.605506 38 1 0 -1.066911 1.224727 -1.353730 39 1 0 -2.850963 0.060752 -2.538580 40 1 0 -6.007417 -1.468684 0.964113 41 1 0 -5.253124 -0.322705 -3.115596 42 1 0 -3.519731 2.338870 2.291387 43 1 0 3.112712 -1.438324 3.192792 44 1 0 -2.623626 4.572575 -1.117855 45 1 0 5.124512 -0.935458 2.290781 46 1 0 3.117009 -0.112172 -1.424311 47 1 0 7.255027 -0.211770 1.311697 48 1 0 5.267186 0.615101 -2.421836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668649 4.289490 6.325464 0.000000 5 N 5.155647 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343472 8.759400 3.148495 4.814867 7 N 6.016603 4.798461 6.617037 2.801327 1.362676 8 N 7.243449 5.049720 6.482361 4.817482 2.198617 9 N 9.385264 12.879662 15.859240 9.579654 11.082013 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868409 12 C 3.743186 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103215 6.412843 2.838924 5.066010 15 C 1.767061 4.157604 7.872740 3.048640 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516748 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437269 5.686006 19 C 6.570209 2.343426 2.353921 4.888326 4.560270 20 C 7.450214 4.123955 2.364019 4.155528 4.698409 21 C 6.043801 3.880712 6.165817 4.230475 1.347388 22 C 1.724365 6.036148 10.202296 5.190743 5.932498 23 C 7.535926 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188022 5.226921 6.624421 25 C 7.160302 5.445779 6.711467 4.050451 2.100844 26 C 4.724799 8.747165 12.493589 6.596299 7.748675 27 C 4.999353 8.088991 11.135776 4.943819 6.700404 28 C 6.102536 10.023943 13.601478 7.517611 8.760580 29 C 6.319481 9.453197 12.360357 6.112349 7.844969 30 C 6.795677 10.348911 13.548199 7.315953 8.810282 31 C 8.223336 11.741041 14.810930 8.540903 10.043682 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341912 3.897981 7.469360 2.612435 2.077573 34 H 3.490566 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967428 2.554004 5.232807 36 H 4.789701 3.913716 5.479509 3.127872 5.219422 37 H 3.803962 4.607047 7.098176 3.867519 5.975321 38 H 5.274529 4.630904 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964481 2.577775 2.617161 5.859939 5.262515 41 H 8.406661 5.207530 2.604387 4.775194 5.490167 42 H 5.950928 3.507534 6.178953 4.903519 2.135913 43 H 2.456337 6.849920 11.162560 6.238468 6.766761 44 H 8.093217 6.449542 7.221753 4.647963 3.142443 45 H 4.454132 8.719413 12.727618 7.093161 7.995612 46 H 4.932211 7.476001 10.218725 4.019446 6.054134 47 H 6.799630 10.878257 14.591815 8.554925 9.662077 48 H 7.142311 9.930990 12.481863 6.263195 8.147720 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674214 12.650156 0.000000 10 C 3.247227 3.008717 4.535006 10.416180 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586755 2.448054 3.626055 10.444379 1.555467 13 C 4.697323 3.474568 4.468204 11.870335 1.542534 14 C 3.052488 5.432121 7.084475 10.150866 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759616 12.967196 2.584976 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019300 7.781832 6.883251 4.474004 19 C 6.878146 5.297677 5.323385 14.271504 3.879441 20 C 6.873239 4.794412 5.348045 13.637170 3.858662 21 C 6.064828 2.209483 1.327574 12.259006 3.632192 22 C 2.321093 6.534611 8.004311 7.793689 4.859774 23 C 7.428950 5.449833 5.575272 14.552649 4.346410 24 C 2.463842 6.714890 8.607159 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695097 4.164699 26 C 3.757856 7.888463 9.665865 4.843251 6.870238 27 C 2.842628 6.515088 8.589654 4.844805 5.639263 28 C 4.895245 8.738313 10.580270 3.518583 7.969274 29 C 4.230823 7.516260 9.603083 3.519604 6.931632 30 C 5.091923 8.578073 10.557877 2.596063 8.003278 31 C 6.489617 9.704185 11.686775 1.164350 9.321737 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957925 2.747693 4.170652 9.466824 2.167435 34 H 4.075262 3.319155 3.931936 11.134902 2.198860 35 H 2.833048 5.338359 7.228897 9.375881 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282591 6.432908 8.040891 10.195359 3.518846 38 H 3.801316 1.947135 4.085216 9.735281 1.947684 39 H 5.317698 3.599024 5.011925 11.585572 2.724557 40 H 7.604725 6.132477 5.880422 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054800 4.728656 42 H 6.418990 3.239036 2.154567 12.872218 4.037363 43 H 3.364248 7.402625 8.756318 7.762802 5.882145 44 H 7.112242 2.106055 2.154156 11.845721 5.001516 45 H 4.120756 8.301542 9.920951 5.643160 7.162974 46 H 2.462676 5.782355 7.942786 5.661710 4.860380 47 H 5.860905 9.682837 11.445805 3.501049 8.947064 48 H 4.858204 7.650177 9.798788 3.502963 7.255026 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944836 2.547153 3.672468 6.174614 5.472462 22 C 3.934287 4.638759 6.242207 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591965 7.085296 5.364139 3.597618 25 C 5.687404 3.498113 4.296533 6.631041 6.185484 26 C 6.196921 6.730854 8.383476 6.644475 4.749359 27 C 5.242610 5.839994 7.099703 5.413409 4.136185 28 C 7.390584 7.856036 9.488038 7.724271 5.998895 29 C 6.607683 7.104827 8.370368 6.689978 5.524623 30 C 7.574717 8.026867 9.489838 7.751240 6.330706 31 C 8.951730 9.348251 10.790286 9.061106 7.743966 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156434 35 H 2.175690 4.213939 3.563855 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775411 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486651 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658976 43 H 4.968225 5.524528 7.246709 5.806100 3.512021 44 H 6.536661 4.482066 5.098838 7.350342 7.022420 45 H 6.384858 6.909149 8.651805 6.950489 4.881175 46 H 4.590373 5.244172 6.256793 4.654014 3.728596 47 H 8.329751 8.756532 10.470763 8.698833 6.895259 48 H 7.068121 7.532742 8.616783 7.017739 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855401 4.591490 5.043050 22 C 6.701228 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850351 1.474339 9.307500 9.221421 25 C 4.972001 4.410593 7.279360 5.656803 5.155039 26 C 9.167892 9.211533 2.517488 10.536943 10.579183 27 C 8.153782 7.632911 2.490905 9.461272 9.008464 28 C 10.364843 10.207633 3.789930 11.727265 11.589187 29 C 9.476041 8.802711 3.773090 10.767135 10.168911 30 C 10.511091 10.032139 4.287210 11.839923 11.410736 31 C 11.858174 11.251394 5.718908 13.173080 12.621011 32 H 2.750479 3.871105 4.322418 3.982834 4.839314 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823938 4.176735 5.126414 35 H 4.571718 3.870864 4.128505 5.593717 5.021161 36 H 3.373487 3.036140 5.372132 4.159165 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925770 4.969523 5.108155 4.250590 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978186 3.405497 1.083817 42 H 3.749001 4.831331 7.131286 4.441386 5.401917 43 H 7.622851 8.392990 2.219315 8.962915 9.643482 44 H 5.862601 4.970527 7.982507 6.447432 5.625536 45 H 9.291756 9.602748 2.749722 10.662281 10.943905 46 H 7.394423 6.676393 2.679860 8.657711 8.040727 47 H 11.294668 11.236334 4.664060 12.665495 12.616456 48 H 9.813425 8.882849 4.639856 11.050955 10.217118 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829239 2.544865 9.850678 0.000000 25 C 2.098493 7.726479 5.711970 7.948392 0.000000 26 C 8.877215 3.035533 11.155169 1.407115 9.067934 27 C 7.977332 3.786963 9.813490 1.406565 7.738775 28 C 9.904030 4.421827 12.262284 2.431996 9.878277 29 C 9.103202 4.971237 11.050364 2.432367 8.668844 30 C 10.013345 5.234326 12.222434 2.813037 9.702577 31 C 11.233145 6.642327 13.495424 4.244750 10.769645 32 H 4.989169 4.227658 4.857716 5.705385 6.083888 33 H 3.206483 3.878617 6.150667 4.666771 3.883867 34 H 2.655749 4.670650 5.116852 6.078344 4.152483 35 H 6.452474 4.889327 5.753960 4.937973 6.579966 36 H 6.207438 5.794685 4.346023 6.429293 6.650975 37 H 7.053862 4.629772 5.959652 5.384818 7.646226 38 H 3.704293 5.724642 5.156100 5.649567 3.172739 39 H 4.723207 7.343027 3.376873 7.483337 4.339571 40 H 5.104225 8.546826 2.165152 10.016716 6.404861 41 H 5.822753 9.490291 2.146821 9.898796 5.619302 42 H 1.080736 7.009630 5.209697 8.222029 3.157343 43 H 7.687293 1.079842 9.870389 2.952233 8.541920 44 H 3.143247 8.543546 6.314243 8.509142 1.081153 45 H 9.040853 2.737799 11.398053 2.167582 9.458958 46 H 7.373314 4.053388 8.911924 2.150086 7.029041 47 H 10.757155 5.080140 13.251015 3.414197 10.791295 48 H 9.418622 5.912397 11.202696 3.414756 8.755722 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751456 4.969829 6.850360 6.206432 7.053707 34 H 7.111157 6.530300 8.327100 7.835508 8.654852 35 H 6.278471 4.732863 7.223819 5.923420 7.078355 36 H 7.726440 6.404375 8.791224 7.649928 8.764959 37 H 6.548053 5.585585 7.652549 6.843499 7.788474 38 H 6.978009 5.294878 7.828807 6.367305 7.569193 39 H 8.874044 7.086658 9.762546 8.163972 9.453059 40 H 11.187057 10.279565 12.426384 11.612946 12.629384 41 H 11.281850 9.556417 12.219913 10.639972 11.934474 42 H 9.202239 8.531746 10.309933 9.714319 10.550345 43 H 2.925390 4.330671 4.264608 5.333170 5.312874 44 H 9.625789 8.149224 10.322746 8.955470 10.020534 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370993 3.258470 0.000000 34 H 10.015313 2.626676 1.778357 0.000000 35 H 8.323593 3.063800 4.285345 4.772423 0.000000 36 H 10.048722 2.501088 4.735473 4.551942 1.775492 37 H 9.102882 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050845 2.617916 3.475170 3.509057 39 H 10.603445 4.332201 4.555523 4.593097 3.573696 40 H 13.989384 4.506358 6.160430 4.656749 6.460750 41 H 13.082472 5.818783 6.625669 6.125802 5.584100 42 H 11.816752 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728047 5.461432 5.941633 44 H 10.988771 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864845 5.947523 7.128831 6.743551 46 H 4.604688 5.593551 4.493774 6.030735 3.873519 47 H 2.681454 8.978769 7.732681 9.162544 8.243657 48 H 2.681888 8.068779 6.699120 8.357977 6.136597 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085676 4.956938 0.000000 41 H 4.548891 6.314823 4.798239 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381975 4.737901 43 H 6.825422 5.583465 6.725470 8.406026 9.388540 44 H 7.341775 8.396521 3.699606 4.735682 7.230591 45 H 8.036329 6.761506 7.502172 9.376745 11.223378 46 H 5.574413 4.970702 4.392888 6.073564 9.528895 47 H 9.776805 8.567554 8.855658 10.818037 13.326405 48 H 7.894961 7.254276 6.452385 8.137891 11.955061 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536962 7.685637 0.000000 44 H 5.904998 4.173174 9.360457 0.000000 45 H 11.717496 9.243601 2.261379 10.099053 0.000000 46 H 8.541891 7.991266 4.803784 7.415905 4.302299 47 H 13.269027 11.115798 4.711871 11.241906 2.453859 48 H 10.584787 10.119079 6.354712 8.923389 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376213313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1282 582. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3153 650. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000602 -0.000002675 -0.000001907 2 9 0.000000387 -0.000002368 -0.000000591 3 9 -0.000000062 0.000000571 -0.000000102 4 8 -0.000000231 0.000001258 0.000000499 5 7 -0.000000194 -0.000001065 0.000002645 6 7 0.000000175 -0.000000066 -0.000001223 7 7 -0.000000446 0.000000200 0.000003319 8 7 -0.000000433 -0.000001238 0.000004722 9 7 -0.000000435 0.000002894 -0.000000026 10 6 0.000000005 -0.000000052 0.000000111 11 6 0.000000218 -0.000000408 -0.000001481 12 6 0.000000029 -0.000001285 0.000001173 13 6 -0.000000011 0.000000101 0.000000028 14 6 0.000000198 0.000000881 -0.000002537 15 6 0.000000319 -0.000000890 -0.000001494 16 6 0.000000170 -0.000001053 -0.000000288 17 6 -0.000000250 0.000001428 0.000000299 18 6 0.000000274 -0.000000806 -0.000001337 19 6 0.000000147 -0.000000924 -0.000000373 20 6 -0.000000252 0.000001602 0.000000291 21 6 -0.000000154 -0.000001904 0.000003431 22 6 0.000000497 -0.000002245 -0.000001738 23 6 -0.000000028 0.000000425 -0.000000059 24 6 0.000000137 -0.000000027 -0.000001082 25 6 -0.000000538 0.000000009 0.000004553 26 6 0.000000221 -0.000000700 -0.000001275 27 6 -0.000000144 0.000001409 -0.000000591 28 6 0.000000097 0.000000014 -0.000000896 29 6 -0.000000341 0.000002180 -0.000000399 30 6 -0.000000188 0.000001488 -0.000000524 31 6 -0.000000050 0.000002352 -0.000000373 32 1 0.000000404 -0.000001328 -0.000001845 33 1 0.000000018 -0.000001314 0.000001256 34 1 0.000000209 -0.000002345 0.000000824 35 1 0.000000029 0.000001806 -0.000002184 36 1 0.000000155 0.000001210 -0.000002564 37 1 0.000000368 0.000000583 -0.000003616 38 1 -0.000000358 0.000001300 0.000001569 39 1 -0.000000376 0.000002338 0.000000578 40 1 0.000000326 -0.000001846 -0.000000618 41 1 -0.000000413 0.000002639 0.000000508 42 1 0.000000001 -0.000002944 0.000003124 43 1 0.000000634 -0.000003030 -0.000001905 44 1 -0.000000780 0.000000848 0.000005391 45 1 0.000000449 -0.000001806 -0.000001654 46 1 -0.000000189 0.000001944 -0.000000463 47 1 0.000000233 -0.000000469 -0.000001168 48 1 -0.000000429 0.000003310 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005391 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000021 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 70 DE= 2.00D-11 DEPred=-2.93D-12 R=-6.83D+00 Trust test=-6.83D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00241 0.00334 0.00378 0.00524 Eigenvalues --- 0.00730 0.00967 0.01329 0.01441 0.01485 Eigenvalues --- 0.01745 0.01804 0.01892 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02121 0.02130 Eigenvalues --- 0.02139 0.02151 0.02162 0.02183 0.02193 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02396 Eigenvalues --- 0.02447 0.02563 0.02957 0.03775 0.04627 Eigenvalues --- 0.04777 0.04910 0.05400 0.05513 0.05620 Eigenvalues --- 0.05689 0.05841 0.05939 0.06559 0.07256 Eigenvalues --- 0.07976 0.08217 0.08305 0.09417 0.12604 Eigenvalues --- 0.13892 0.15097 0.15499 0.15971 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16051 0.16083 0.16123 0.16237 0.17065 Eigenvalues --- 0.18116 0.18874 0.19623 0.20157 0.21979 Eigenvalues --- 0.22398 0.22730 0.23054 0.23870 0.23986 Eigenvalues --- 0.24054 0.24417 0.24889 0.24933 0.25006 Eigenvalues --- 0.25162 0.25470 0.25757 0.25946 0.26313 Eigenvalues --- 0.26708 0.28491 0.28720 0.29395 0.30649 Eigenvalues --- 0.31543 0.31828 0.33041 0.34431 0.34476 Eigenvalues --- 0.34557 0.34677 0.34730 0.34848 0.35041 Eigenvalues --- 0.35212 0.35436 0.35466 0.35495 0.35535 Eigenvalues --- 0.35627 0.35674 0.35701 0.35997 0.36073 Eigenvalues --- 0.36190 0.40847 0.41269 0.41495 0.41767 Eigenvalues --- 0.41928 0.42830 0.44118 0.44520 0.45153 Eigenvalues --- 0.45683 0.46143 0.46448 0.46808 0.47152 Eigenvalues --- 0.47192 0.48165 0.49340 0.49530 0.50965 Eigenvalues --- 0.51293 0.52892 0.53716 0.55013 0.59563 Eigenvalues --- 0.62207 0.64085 1.25458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.67850166D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.08966081D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.418906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785093 2.573021 2 9 0 -3.575945 -1.125939 1.748587 3 9 0 -7.051385 -1.125036 -1.411083 4 8 0 -0.882148 0.266431 -1.285303 5 7 0 -2.115589 2.064147 0.705484 6 7 0 1.549895 -1.023391 0.242612 7 7 0 -1.794345 2.768363 -0.416019 8 7 0 -3.442150 3.817353 0.726033 9 7 0 8.661452 1.011321 -1.651980 10 6 0 -1.571929 -0.220248 -0.149368 11 6 0 -0.893978 -1.578996 0.258539 12 6 0 -1.436424 0.809753 1.008307 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817068 -2.549943 -0.934170 15 6 0 0.478253 -1.405634 0.870551 16 6 0 -3.986881 -0.904007 0.469167 17 6 0 -3.548264 -0.266499 -1.777162 18 6 0 2.663828 -0.995032 1.065039 19 6 0 -5.327198 -1.132319 0.191437 20 6 0 -4.886034 -0.481857 -2.108332 21 6 0 -3.098636 2.706290 1.366336 22 6 0 2.423532 -1.376947 2.363752 23 6 0 -5.753535 -0.911345 -1.112612 24 6 0 3.958284 -0.571921 0.500206 25 6 0 -2.620981 3.804827 -0.356665 26 6 0 5.141476 -0.594505 1.261468 27 6 0 4.024910 -0.131174 -0.833859 28 6 0 6.350361 -0.188822 0.714229 29 6 0 5.229236 0.276447 -1.392243 30 6 0 6.403532 0.251208 -0.620685 31 6 0 7.648659 0.670287 -1.189750 32 1 0 -1.535275 -2.019410 1.026520 33 1 0 -0.376972 1.023150 1.163571 34 1 0 -1.864325 0.423996 1.932564 35 1 0 -0.165980 -2.147819 -1.711255 36 1 0 -1.809389 -2.719941 -1.358760 37 1 0 -0.415364 -3.512148 -0.605479 38 1 0 -1.066908 1.224716 -1.353738 39 1 0 -2.850958 0.060731 -2.538582 40 1 0 -6.007419 -1.468674 0.964118 41 1 0 -5.253119 -0.322731 -3.115599 42 1 0 -3.519730 2.338887 2.291369 43 1 0 3.112716 -1.438311 3.192798 44 1 0 -2.623619 4.572567 -1.117888 45 1 0 5.124539 -0.935598 2.290736 46 1 0 3.116980 -0.112042 -1.424265 47 1 0 7.255051 -0.211896 1.311654 48 1 0 5.267154 0.615241 -2.421791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463828 0.000000 3 F 8.794692 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155654 3.660240 6.246025 2.952354 0.000000 6 N 2.575441 5.343474 8.759398 3.148492 4.814865 7 N 6.016609 4.798459 6.617037 2.801326 1.362676 8 N 7.243456 5.049719 6.482365 4.817482 2.198617 9 N 9.385264 12.879660 15.859234 9.579646 11.081999 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395887 2.406074 3.868409 12 C 3.743192 2.978669 6.412850 2.421378 1.458244 13 C 5.064397 2.381493 4.152692 2.433210 2.950442 14 C 3.921299 4.103216 6.412840 2.838924 5.066009 15 C 1.767061 4.157607 7.872740 3.048639 4.335279 16 C 5.267601 1.361998 3.602135 3.753326 3.516748 17 C 6.308918 3.629092 3.625322 2.762989 3.694319 18 C 2.553012 6.278467 10.026637 4.437268 5.686008 19 C 6.570214 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364019 4.155528 4.698410 21 C 6.043808 3.880711 6.165820 4.230476 1.347388 22 C 1.724365 6.036154 10.202298 5.190743 5.932504 23 C 7.535930 3.602001 1.348764 5.014717 5.039214 24 C 3.998642 7.657023 11.188019 5.226917 6.624420 25 C 7.160308 5.445778 6.711470 4.050451 2.100844 26 C 4.724799 8.747179 12.493592 6.596310 7.748713 27 C 4.999352 8.088979 11.135765 4.943796 6.700354 28 C 6.102536 10.023954 13.601480 7.517618 8.760609 29 C 6.319480 9.453185 12.360346 6.112327 7.844921 30 C 6.795676 10.348910 13.548194 7.315947 8.810272 31 C 8.223335 11.741039 14.810924 8.540896 10.043671 32 H 2.778627 2.341796 6.096662 3.316048 4.137061 33 H 3.341917 3.897982 7.469360 2.612435 2.077573 34 H 3.490573 2.316418 6.362788 3.368110 2.063723 35 H 4.398456 4.964133 6.967424 2.554004 5.232807 36 H 4.789699 3.913715 5.479505 3.127873 5.219422 37 H 3.803958 4.607048 7.098174 3.867519 5.975321 38 H 5.274532 4.630904 6.429509 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883093 40 H 6.964487 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490169 42 H 5.950937 3.507533 6.178956 4.903519 2.135913 43 H 2.456338 6.849927 11.162563 6.238468 6.766766 44 H 8.093222 6.449541 7.221756 4.647962 3.142443 45 H 4.454132 8.719436 12.727626 7.093181 7.995683 46 H 4.932210 7.475977 10.218708 4.019400 6.054042 47 H 6.799630 10.878275 14.591821 8.554940 9.662128 48 H 7.142310 9.930970 12.481847 6.263161 8.147643 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674198 12.650137 0.000000 10 C 3.247225 3.008716 4.535006 10.416175 0.000000 11 C 2.506285 4.490571 5.986011 10.082960 1.572323 12 C 3.586754 2.448054 3.626055 10.444370 1.555467 13 C 4.697321 3.474567 4.468206 11.870330 1.542534 14 C 3.052489 5.432120 7.084475 10.150871 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367731 4.759617 12.967192 2.584977 17 C 5.535666 3.760230 4.791147 12.277038 2.560811 18 C 1.384932 6.019301 7.781834 6.883250 4.474004 19 C 6.878146 5.297676 5.323387 14.271500 3.879441 20 C 6.873236 4.794413 5.348049 13.637163 3.858662 21 C 6.064826 2.209484 1.327574 12.258990 3.632192 22 C 2.321093 6.534616 8.004318 7.793688 4.859777 23 C 7.428948 5.449833 5.575276 14.552643 4.346410 24 C 2.463842 6.714887 8.607157 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695076 4.164699 26 C 3.757854 7.888501 9.665910 4.843251 6.870249 27 C 2.842630 6.515032 8.589594 4.844805 5.639244 28 C 4.895243 8.738343 10.580305 3.518583 7.969283 29 C 4.230825 7.516206 9.603023 3.519605 6.931614 30 C 5.091923 8.578061 10.557864 2.596063 8.003273 31 C 6.489618 9.704170 11.686758 1.164350 9.321732 32 H 3.335391 5.007076 6.147705 10.969637 2.149660 33 H 2.957924 2.747694 4.170651 9.466814 2.167434 34 H 4.075262 3.319155 3.931936 11.134895 2.198860 35 H 2.833048 5.338358 7.228897 9.375886 2.851616 36 H 4.089922 5.568705 7.053261 11.119659 2.787020 37 H 3.282592 6.432908 8.040892 10.195368 3.518846 38 H 3.801313 1.947134 4.085216 9.735270 1.947684 39 H 5.317694 3.599025 5.011929 11.585563 2.724556 40 H 7.604725 6.132476 5.880423 15.105301 4.740463 41 H 7.619022 5.367096 5.931108 14.054791 4.728656 42 H 6.418989 3.239036 2.154567 12.872204 4.037363 43 H 3.364248 7.402629 8.756324 7.762799 5.882146 44 H 7.112238 2.106055 2.154156 11.845698 5.001516 45 H 4.120752 8.301614 9.921038 5.643161 7.162996 46 H 2.462681 5.782250 7.942677 5.661711 4.860344 47 H 5.860903 9.682891 11.445869 3.501050 8.947079 48 H 4.858207 7.650087 9.798689 3.502963 7.254998 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511115 17 C 3.593321 3.657461 1.400548 3.658440 4.951853 18 C 3.694515 4.480238 5.950371 4.304790 2.232299 19 C 4.456171 4.424595 2.458227 4.859827 5.851423 20 C 4.768889 4.825091 2.447648 4.712974 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472463 22 C 3.934288 4.638765 6.242210 4.770083 2.452465 23 C 5.093241 5.108613 2.803936 5.204378 6.558386 24 C 4.961558 5.591964 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185484 26 C 6.196918 6.730884 8.383484 6.644456 4.749357 27 C 5.242613 5.839956 7.099687 5.413433 4.136186 28 C 7.390582 7.856059 9.488044 7.724257 5.998894 29 C 6.607685 7.104792 8.370353 6.689999 5.524624 30 C 7.574717 8.026861 9.489833 7.751243 6.330706 31 C 8.951730 9.348243 10.790281 9.061111 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787131 3.891319 2.134659 3.677834 4.985585 40 H 5.163070 5.107561 3.433475 5.631375 6.486653 41 H 5.653770 5.732040 3.432499 5.421960 7.064750 42 H 5.135833 2.885250 3.971678 6.450515 5.658978 43 H 4.968226 5.524533 7.246712 5.806099 3.512022 44 H 6.536661 4.482065 5.098839 7.350341 7.022420 45 H 6.384852 6.909204 8.651822 6.950454 4.881171 46 H 4.590378 5.244102 6.256765 4.654061 3.728598 47 H 8.329748 8.756570 10.470775 8.698809 6.895258 48 H 7.068125 7.532687 8.616759 7.017774 6.152806 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824674 4.349852 6.855404 4.591491 5.043053 22 C 6.701233 7.351367 1.374866 8.053112 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850347 1.474339 9.307500 9.221417 25 C 4.972001 4.410596 7.279361 5.656804 5.155042 26 C 9.167902 9.211538 2.517488 10.536951 10.579186 27 C 8.153769 7.632896 2.490905 9.461260 9.008451 28 C 10.364850 10.207636 3.789930 11.727271 11.589189 29 C 9.476029 8.802695 3.773090 10.767123 10.168898 30 C 10.511088 10.032133 4.287209 11.839920 11.410730 31 C 11.858170 11.251387 5.718907 13.173076 12.621005 32 H 2.750480 3.871105 4.322418 3.982835 4.839313 33 H 4.150612 4.513114 3.650922 5.485967 5.770792 34 H 2.900063 4.132129 4.823941 4.176736 5.126415 35 H 4.571717 3.870860 4.128503 5.593715 5.021156 36 H 3.373485 3.036137 5.372130 4.159162 3.877708 37 H 4.551153 4.660701 4.313691 5.515865 5.606078 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671850 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749001 4.831334 7.131290 4.441387 5.401921 43 H 7.622855 8.392991 2.219315 8.962920 9.643484 44 H 5.862601 4.970530 7.982507 6.447433 5.625540 45 H 9.291775 9.602759 2.749720 10.662295 10.943913 46 H 7.394399 6.676367 2.679860 8.657690 8.040705 47 H 11.294682 11.236342 4.664059 12.665506 12.616462 48 H 9.813405 8.882826 4.639856 11.050937 10.217098 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126495 8.897545 0.000000 24 C 7.829239 2.544864 9.850676 0.000000 25 C 2.098493 7.726484 5.711972 7.948388 0.000000 26 C 8.877257 3.035534 11.155174 1.407115 9.067977 27 C 7.977278 3.786961 9.813478 1.406565 7.738713 28 C 9.904064 4.421827 12.262287 2.431996 9.878311 29 C 9.103150 4.971235 11.050352 2.432367 8.668782 30 C 10.013335 5.234324 12.222430 2.813036 9.702563 31 C 11.233132 6.642326 13.495418 4.244750 10.769628 32 H 4.989170 4.227659 4.857717 5.705385 6.083888 33 H 3.206483 3.878624 6.150668 4.666771 3.883867 34 H 2.655749 4.670657 5.116853 6.078345 4.152483 35 H 6.452474 4.889324 5.753956 4.937972 6.579965 36 H 6.207438 5.794683 4.346020 6.429292 6.650976 37 H 7.053862 4.629768 5.959649 5.384819 7.646226 38 H 3.704293 5.724644 5.156100 5.649564 3.172739 39 H 4.723210 7.343026 3.376873 7.483332 4.339575 40 H 5.104226 8.546831 2.165152 10.016717 6.404861 41 H 5.822757 9.490291 2.146821 9.898792 5.619306 42 H 1.080736 7.009638 5.209700 8.222030 3.157343 43 H 7.687300 1.079842 9.870393 2.952232 8.541924 44 H 3.143247 8.543551 6.314245 8.509138 1.081153 45 H 9.040933 2.737801 11.398063 2.167581 9.459040 46 H 7.373218 4.053385 8.911905 2.150086 7.028928 47 H 10.757214 5.080141 13.251023 3.414197 10.791356 48 H 9.418537 5.912395 11.202678 3.414756 8.755620 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831146 6.159716 8.101348 7.541881 8.419836 33 H 5.751491 4.969784 6.850386 6.206393 7.053701 34 H 7.111185 6.530268 8.327122 7.835478 8.654848 35 H 6.278451 4.732889 7.223804 5.923443 7.078358 36 H 7.726422 6.404396 8.791210 7.649948 8.764962 37 H 6.548023 5.585623 7.652527 6.843534 7.788480 38 H 6.978029 5.294839 7.828823 6.367270 7.569184 39 H 8.874047 7.086640 9.762547 8.163954 9.453052 40 H 11.187066 10.279555 12.426391 11.612936 12.629382 41 H 11.281851 9.556404 12.219913 10.639959 11.934467 42 H 9.202281 8.531697 10.309966 9.714271 10.550336 43 H 2.925392 4.330667 4.264608 5.333166 5.312872 44 H 9.625833 8.149159 10.322781 8.955403 10.020519 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877346 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370985 3.258469 0.000000 34 H 10.015307 2.626675 1.778357 0.000000 35 H 8.323597 3.063800 4.285346 4.772423 0.000000 36 H 10.048726 2.501088 4.735473 4.551941 1.775492 37 H 9.102890 2.479090 4.868258 4.902487 1.773788 38 H 8.734724 4.050845 2.617916 3.475169 3.509057 39 H 10.603437 4.332201 4.555524 4.593098 3.573692 40 H 13.989381 4.506360 6.160431 4.656750 6.460748 41 H 13.082464 5.818783 6.625670 6.125804 5.584095 42 H 11.816740 4.953045 3.588875 2.556544 6.884706 43 H 6.650391 5.160838 4.728052 5.461439 5.941631 44 H 10.988751 7.016918 4.780255 5.205038 7.180227 45 H 4.589536 6.864838 5.947589 7.128885 6.743515 46 H 4.604688 5.593557 4.493691 6.030675 3.873574 47 H 2.681454 8.978766 7.732725 9.162582 8.243632 48 H 2.681888 8.068784 6.699057 8.357929 6.136636 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195150 4.736503 2.437530 0.000000 40 H 4.958314 6.157150 6.085676 4.956938 0.000000 41 H 4.548887 6.314820 4.798240 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381977 4.737902 43 H 6.825421 5.583463 6.725471 8.406025 9.388546 44 H 7.341775 8.396521 3.699605 4.735686 7.230591 45 H 8.036296 6.761449 7.502210 9.376755 11.223394 46 H 5.574455 4.970774 4.392814 6.073536 9.528877 47 H 9.776783 8.567516 8.855686 10.818043 13.326417 48 H 7.894995 7.254332 6.452328 8.137866 11.955044 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536963 7.685645 0.000000 44 H 5.905003 4.173174 9.360460 0.000000 45 H 11.717501 9.243681 2.261386 10.099136 0.000000 46 H 8.541871 7.991178 4.803778 7.415787 4.302298 47 H 13.269030 11.115856 4.711872 11.241970 2.453860 48 H 10.584767 10.119001 6.354706 8.923278 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377584474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2529 975. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3465 3190. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000603 -0.000002803 -0.000001975 2 9 0.000000419 -0.000002367 -0.000000579 3 9 -0.000000083 0.000000564 -0.000000109 4 8 -0.000000221 0.000001229 0.000000513 5 7 -0.000000214 -0.000001173 0.000002615 6 7 0.000000142 -0.000000112 -0.000001163 7 7 -0.000000390 0.000000342 0.000003478 8 7 -0.000000351 -0.000001223 0.000004595 9 7 -0.000000422 0.000002894 -0.000000036 10 6 -0.000000012 -0.000000129 0.000000104 11 6 0.000000220 -0.000000325 -0.000001462 12 6 0.000000018 -0.000001359 0.000001115 13 6 0.000000011 0.000000112 0.000000021 14 6 0.000000203 0.000000877 -0.000002511 15 6 0.000000310 -0.000000795 -0.000001488 16 6 0.000000185 -0.000001035 -0.000000287 17 6 -0.000000242 0.000001438 0.000000307 18 6 0.000000295 -0.000000877 -0.000001394 19 6 0.000000093 -0.000000932 -0.000000423 20 6 -0.000000279 0.000001603 0.000000294 21 6 -0.000000095 -0.000001831 0.000003455 22 6 0.000000474 -0.000002132 -0.000001714 23 6 0.000000024 0.000000429 -0.000000008 24 6 0.000000111 -0.000000028 -0.000001095 25 6 -0.000000700 -0.000000008 0.000004519 26 6 0.000000281 -0.000000662 -0.000001314 27 6 -0.000000094 0.000001419 -0.000000614 28 6 0.000000088 0.000000096 -0.000001085 29 6 -0.000000195 0.000002152 -0.000000307 30 6 -0.000000146 0.000001494 -0.000000527 31 6 -0.000000267 0.000002280 -0.000000271 32 1 0.000000402 -0.000001326 -0.000001828 33 1 0.000000033 -0.000001317 0.000001253 34 1 0.000000181 -0.000002342 0.000000839 35 1 0.000000031 0.000001802 -0.000002191 36 1 0.000000155 0.000001198 -0.000002578 37 1 0.000000376 0.000000569 -0.000003631 38 1 -0.000000367 0.000001344 0.000001545 39 1 -0.000000382 0.000002345 0.000000569 40 1 0.000000335 -0.000001847 -0.000000614 41 1 -0.000000402 0.000002644 0.000000509 42 1 -0.000000001 -0.000002963 0.000003160 43 1 0.000000634 -0.000003030 -0.000001867 44 1 -0.000000778 0.000000836 0.000005411 45 1 0.000000457 -0.000001791 -0.000001601 46 1 -0.000000198 0.000001919 -0.000000473 47 1 0.000000193 -0.000000456 -0.000001160 48 1 -0.000000437 0.000003278 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005411 RMS 0.000001477 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 0.000000032 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 DE= 1.09D-11 DEPred=-8.42D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00090 0.00240 0.00342 0.00358 0.00528 Eigenvalues --- 0.00729 0.00967 0.01334 0.01450 0.01488 Eigenvalues --- 0.01744 0.01802 0.01898 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02120 0.02130 Eigenvalues --- 0.02140 0.02151 0.02162 0.02186 0.02194 Eigenvalues --- 0.02202 0.02228 0.02235 0.02271 0.02396 Eigenvalues --- 0.02447 0.02553 0.02962 0.03775 0.04493 Eigenvalues --- 0.04785 0.04915 0.05383 0.05514 0.05608 Eigenvalues --- 0.05624 0.05841 0.05921 0.06565 0.07235 Eigenvalues --- 0.07961 0.08242 0.08304 0.09418 0.12605 Eigenvalues --- 0.13870 0.15083 0.15484 0.15972 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16024 Eigenvalues --- 0.16053 0.16083 0.16124 0.16235 0.17068 Eigenvalues --- 0.18114 0.18858 0.19598 0.20057 0.21979 Eigenvalues --- 0.22396 0.22729 0.23077 0.23868 0.23983 Eigenvalues --- 0.24060 0.24412 0.24901 0.24937 0.25011 Eigenvalues --- 0.25154 0.25467 0.25758 0.25943 0.26324 Eigenvalues --- 0.26750 0.28496 0.28679 0.29393 0.30645 Eigenvalues --- 0.31525 0.31829 0.32806 0.34431 0.34451 Eigenvalues --- 0.34557 0.34664 0.34734 0.34832 0.35037 Eigenvalues --- 0.35210 0.35436 0.35475 0.35496 0.35535 Eigenvalues --- 0.35627 0.35673 0.35700 0.36007 0.36076 Eigenvalues --- 0.36154 0.40851 0.41280 0.41528 0.41722 Eigenvalues --- 0.41930 0.42834 0.44120 0.44527 0.45126 Eigenvalues --- 0.45687 0.46146 0.46477 0.46814 0.47153 Eigenvalues --- 0.47194 0.48141 0.49341 0.49535 0.50947 Eigenvalues --- 0.51287 0.52918 0.53740 0.54981 0.59422 Eigenvalues --- 0.62088 0.64151 1.25489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.87360450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41199 0.58801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 0.00000 -0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 -0.00000 0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 0.00000 2.78610 R34 2.62606 -0.00000 -0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 0.00000 -0.00000 2.62417 R46 2.04692 0.00000 -0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 0.00000 -0.00000 2.65566 R50 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 -0.00000 0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 -0.00000 0.00000 2.10094 A4 1.90643 -0.00000 -0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 -0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 -0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 -0.00000 0.00000 0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 0.00000 0.00000 1.85195 A18 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0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 -0.00000 0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 0.00000 2.09162 A81 2.08873 0.00000 -0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11305 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 -0.00000 -0.00000 -0.00000 -0.00348 D4 3.13550 -0.00000 0.00000 -0.00000 0.00000 3.13551 D5 -2.79576 0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 -0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 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0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 -0.00001 -0.00000 -0.00001 0.00816 D103 0.00268 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D104 -3.13407 -0.00000 -0.00001 0.00000 -0.00001 -3.13408 D105 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 -0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 -0.00000 0.00000 3.13531 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 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 0.000024 0.000004 NO Predicted change in Energy=-1.084427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785101 2.573014 2 9 0 -3.575942 -1.125948 1.748584 3 9 0 -7.051388 -1.125028 -1.411080 4 8 0 -0.882150 0.266435 -1.285304 5 7 0 -2.115588 2.064145 0.705492 6 7 0 1.549895 -1.023392 0.242608 7 7 0 -1.794344 2.768366 -0.416008 8 7 0 -3.442149 3.817350 0.726048 9 7 0 8.661455 1.011315 -1.651979 10 6 0 -1.571929 -0.220248 -0.149370 11 6 0 -0.893978 -1.578998 0.258531 12 6 0 -1.436423 0.809748 1.008309 13 6 0 -3.058004 -0.467620 -0.480733 14 6 0 -0.817067 -2.549939 -0.934182 15 6 0 0.478253 -1.405637 0.870544 16 6 0 -3.986880 -0.904009 0.469165 17 6 0 -3.548267 -0.266490 -1.777161 18 6 0 2.663828 -0.995033 1.065036 19 6 0 -5.327198 -1.132319 0.191437 20 6 0 -4.886037 -0.481846 -2.108330 21 6 0 -3.098635 2.706284 1.366347 22 6 0 2.423530 -1.376952 2.363747 23 6 0 -5.753536 -0.911339 -1.112611 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620980 3.804828 -0.356651 26 6 0 5.141467 -0.594461 1.261481 27 6 0 4.024920 -0.131217 -0.833873 28 6 0 6.350353 -0.188780 0.714243 29 6 0 5.229246 0.276402 -1.392258 30 6 0 6.403533 0.251206 -0.620686 31 6 0 7.648662 0.670282 -1.189750 32 1 0 -1.535274 -2.019415 1.026511 33 1 0 -0.376970 1.023145 1.163573 34 1 0 -1.864323 0.423988 1.932564 35 1 0 -0.165979 -2.147812 -1.711265 36 1 0 -1.809389 -2.719936 -1.358772 37 1 0 -0.415364 -3.512145 -0.605495 38 1 0 -1.066909 1.224721 -1.353735 39 1 0 -2.850962 0.060743 -2.538581 40 1 0 -6.007418 -1.468679 0.964117 41 1 0 -5.253124 -0.322715 -3.115596 42 1 0 -3.519728 2.338878 2.291378 43 1 0 3.112713 -1.438321 3.192794 44 1 0 -2.623619 4.572571 -1.117871 45 1 0 5.124522 -0.935517 2.290763 46 1 0 3.116996 -0.112117 -1.424291 47 1 0 7.255036 -0.211820 1.311680 48 1 0 5.267171 0.615162 -2.421816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155651 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814864 7 N 6.016607 4.798461 6.617038 2.801326 1.362676 8 N 7.243453 5.049720 6.482362 4.817482 2.198617 9 N 9.385264 12.879659 15.859238 9.579650 11.082003 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743190 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335278 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043805 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190744 5.932500 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624418 25 C 7.160306 5.445780 6.711469 4.050451 2.100844 26 C 4.724800 8.747169 12.493590 6.596303 7.748688 27 C 4.999352 8.088985 11.135772 4.943809 6.700380 28 C 6.102536 10.023946 13.601479 7.517613 8.760588 29 C 6.319481 9.453190 12.360352 6.112339 7.844945 30 C 6.795676 10.348909 13.548197 7.315950 8.810274 31 C 8.223336 11.741039 14.810928 8.540900 10.043673 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341915 3.897981 7.469360 2.612435 2.077573 34 H 3.490570 2.316417 6.362786 3.368110 2.063723 35 H 4.398457 4.964133 6.967428 2.554004 5.232807 36 H 4.789700 3.913716 5.479509 3.127872 5.219423 37 H 3.803959 4.607048 7.098176 3.867519 5.975321 38 H 5.274531 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162560 6.238468 6.766763 44 H 8.093220 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719421 12.727621 7.093169 7.995640 46 H 4.932210 7.475990 10.218718 4.019426 6.054092 47 H 6.799630 10.878263 14.591817 8.554931 9.662095 48 H 7.142310 9.930980 12.481857 6.263180 8.147684 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674202 12.650142 0.000000 10 C 3.247226 3.008717 4.535006 10.416177 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586753 2.448054 3.626056 10.444372 1.555467 13 C 4.697322 3.474568 4.468205 11.870332 1.542534 14 C 3.052489 5.432121 7.084475 10.150869 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759617 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781831 6.883251 4.474003 19 C 6.878146 5.297677 5.323386 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064826 2.209483 1.327574 12.258994 3.632192 22 C 2.321093 6.534612 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714885 8.607155 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695082 4.164699 26 C 3.757855 7.888475 9.665880 4.843251 6.870242 27 C 2.842628 6.515061 8.589625 4.844805 5.639254 28 C 4.895244 8.738322 10.580280 3.518583 7.969277 29 C 4.230824 7.516233 9.603053 3.519605 6.931624 30 C 5.091923 8.578064 10.557866 2.596063 8.003275 31 C 6.489618 9.704174 11.686762 1.164350 9.321734 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957922 2.747693 4.170651 9.466816 2.167435 34 H 4.075261 3.319155 3.931936 11.134897 2.198860 35 H 2.833049 5.338358 7.228897 9.375884 2.851616 36 H 4.089923 5.568706 7.053261 11.119657 2.787020 37 H 3.282592 6.432908 8.040892 10.195365 3.518846 38 H 3.801314 1.947134 4.085216 9.735274 1.947684 39 H 5.317697 3.599025 5.011926 11.585569 2.724557 40 H 7.604724 6.132477 5.880423 15.105302 4.740463 41 H 7.619025 5.367095 5.931104 14.054797 4.728656 42 H 6.418988 3.239036 2.154567 12.872208 4.037363 43 H 3.364248 7.402626 8.756320 7.762801 5.882145 44 H 7.112238 2.106055 2.154156 11.845705 5.001516 45 H 4.120755 8.301570 9.920985 5.643160 7.162982 46 H 2.462678 5.782307 7.942736 5.661711 4.860364 47 H 5.860904 9.682855 11.445827 3.501050 8.947069 48 H 4.858205 7.650134 9.798741 3.502963 7.255013 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638761 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591962 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730864 8.383479 6.644468 4.749358 27 C 5.242611 5.839975 7.099695 5.413420 4.136186 28 C 7.390583 7.856043 9.488040 7.724266 5.998894 29 C 6.607683 7.104809 8.370361 6.689987 5.524623 30 C 7.574717 8.026861 9.489835 7.751242 6.330706 31 C 8.951730 9.348245 10.790283 9.061109 7.743966 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022420 45 H 6.384856 6.909171 8.651812 6.950475 4.881173 46 H 4.590375 5.244140 6.256781 4.654034 3.728596 47 H 8.329750 8.756546 10.470767 8.698824 6.895258 48 H 7.068123 7.532715 8.616772 7.017754 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349850 6.855400 4.591490 5.043050 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279358 5.656804 5.155040 26 C 9.167895 9.211535 2.517488 10.536946 10.579185 27 C 8.153775 7.632905 2.490905 9.461266 9.008459 28 C 10.364845 10.207635 3.789930 11.727267 11.589188 29 C 9.476035 8.802704 3.773090 10.767129 10.168906 30 C 10.511089 10.032136 4.287209 11.839921 11.410734 31 C 11.858171 11.251391 5.718908 13.173078 12.621009 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823938 4.176735 5.126414 35 H 4.571718 3.870863 4.128505 5.593717 5.021160 36 H 3.373487 3.036139 5.372132 4.159165 3.877712 37 H 4.551154 4.660704 4.313693 5.515867 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131286 4.441386 5.401918 43 H 7.622852 8.392991 2.219315 8.962917 9.643483 44 H 5.862601 4.970528 7.982505 6.447433 5.625538 45 H 9.291763 9.602753 2.749721 10.662286 10.943908 46 H 7.394412 6.676382 2.679860 8.657702 8.040718 47 H 11.294673 11.236337 4.664060 12.665499 12.616459 48 H 9.813416 8.882840 4.639856 11.050947 10.217110 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829236 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711971 7.948387 0.000000 26 C 8.877229 3.035534 11.155170 1.407115 9.067949 27 C 7.977306 3.786962 9.813485 1.406565 7.738745 28 C 9.904040 4.421827 12.262285 2.431996 9.878287 29 C 9.103176 4.971236 11.050359 2.432367 8.668813 30 C 10.013336 5.234325 12.222432 2.813037 9.702566 31 C 11.233135 6.642327 13.495421 4.244750 10.769633 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666768 3.883867 34 H 2.655749 4.670652 5.116852 6.078342 4.152483 35 H 6.452474 4.889326 5.753959 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959652 5.384820 7.646226 38 H 3.704292 5.724643 5.156100 5.649564 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339572 40 H 5.104226 8.546827 2.165152 10.016716 6.404862 41 H 5.822754 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209698 8.222027 3.157343 43 H 7.687295 1.079842 9.870390 2.952233 8.541921 44 H 3.143247 8.543548 6.314244 8.509137 1.081153 45 H 9.040884 2.737801 11.398057 2.167582 9.458990 46 H 7.373270 4.053386 8.911916 2.150086 7.028990 47 H 10.757176 5.080140 13.251018 3.414197 10.791316 48 H 9.418582 5.912397 11.202688 3.414756 8.755674 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751468 4.969807 6.850368 6.206412 7.053701 34 H 7.111167 6.530284 8.327107 7.835493 8.654848 35 H 6.278464 4.732875 7.223814 5.923431 7.078357 36 H 7.726433 6.404385 8.791219 7.649937 8.764961 37 H 6.548042 5.585602 7.652541 6.843515 7.788478 38 H 6.978016 5.294860 7.828812 6.367288 7.569187 39 H 8.874045 7.086651 9.762547 8.163965 9.453056 40 H 11.187060 10.279560 12.426386 11.612941 12.629382 41 H 11.281851 9.556412 12.219913 10.639967 11.934471 42 H 9.202254 8.531722 10.309943 9.714295 10.550337 43 H 2.925391 4.330669 4.264608 5.333168 5.312874 44 H 9.625804 8.149192 10.322756 8.955436 10.020522 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370986 3.258470 0.000000 34 H 10.015308 2.626676 1.778357 0.000000 35 H 8.323596 3.063800 4.285345 4.772423 0.000000 36 H 10.048725 2.501088 4.735473 4.551942 1.775492 37 H 9.102887 2.479090 4.868258 4.902487 1.773788 38 H 8.734728 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332201 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160430 4.656749 6.460750 41 H 13.082469 5.818783 6.625670 6.125802 5.584099 42 H 11.816743 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728049 5.461435 5.941632 44 H 10.988757 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864842 5.947549 7.128852 6.743537 46 H 4.604688 5.593553 4.493736 6.030708 3.873543 47 H 2.681454 8.978768 7.732697 9.162558 8.243648 48 H 2.681888 8.068781 6.699090 8.357954 6.136614 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736506 2.437529 0.000000 40 H 4.958317 6.157151 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737901 43 H 6.825422 5.583464 6.725471 8.406026 9.388541 44 H 7.341775 8.396520 3.699605 4.735683 7.230592 45 H 8.036316 6.761484 7.502187 9.376750 11.223384 46 H 5.574431 4.970733 4.392855 6.073553 9.528887 47 H 9.776797 8.567540 8.855668 10.818040 13.326409 48 H 7.894976 7.254301 6.452359 8.137881 11.955053 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.905000 4.173174 9.360458 0.000000 45 H 11.717499 9.243632 2.261382 10.099085 0.000000 46 H 8.541883 7.991226 4.803781 7.415852 4.302299 47 H 13.269029 11.115818 4.711872 11.241928 2.453860 48 H 10.584779 10.119042 6.354710 8.923337 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377352779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2144 1094. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2834 2492. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000002655 -0.000001964 2 9 0.000000390 -0.000002367 -0.000000606 3 9 -0.000000080 0.000000565 -0.000000107 4 8 -0.000000247 0.000001297 0.000000516 5 7 -0.000000133 -0.000000934 0.000002440 6 7 0.000000232 -0.000000031 -0.000001321 7 7 -0.000000560 0.000000102 0.000003571 8 7 -0.000000568 -0.000001064 0.000004721 9 7 -0.000000291 0.000002944 -0.000000091 10 6 -0.000000027 -0.000000029 0.000000109 11 6 0.000000211 -0.000000404 -0.000001501 12 6 -0.000000035 -0.000001180 0.000001190 13 6 -0.000000046 0.000000074 0.000000026 14 6 0.000000183 0.000000874 -0.000002523 15 6 0.000000168 -0.000000937 -0.000001377 16 6 0.000000207 -0.000001030 -0.000000357 17 6 -0.000000191 0.000001422 0.000000375 18 6 0.000000337 -0.000000842 -0.000001182 19 6 0.000000189 -0.000000929 -0.000000329 20 6 -0.000000234 0.000001613 0.000000266 21 6 -0.000000003 -0.000002165 0.000003496 22 6 0.000000482 -0.000002227 -0.000001771 23 6 -0.000000060 0.000000420 -0.000000055 24 6 0.000000130 -0.000000027 -0.000001100 25 6 -0.000000389 -0.000000069 0.000004423 26 6 0.000000273 -0.000000688 -0.000001290 27 6 -0.000000075 0.000001435 -0.000000626 28 6 0.000000130 0.000000079 -0.000001104 29 6 -0.000000174 0.000002189 -0.000000307 30 6 -0.000000059 0.000001524 -0.000000568 31 6 -0.000000536 0.000002189 -0.000000152 32 1 0.000000412 -0.000001322 -0.000001854 33 1 -0.000000002 -0.000001333 0.000001253 34 1 0.000000226 -0.000002341 0.000000811 35 1 0.000000037 0.000001810 -0.000002196 36 1 0.000000158 0.000001209 -0.000002567 37 1 0.000000373 0.000000574 -0.000003617 38 1 -0.000000350 0.000001267 0.000001561 39 1 -0.000000393 0.000002334 0.000000575 40 1 0.000000316 -0.000001847 -0.000000621 41 1 -0.000000417 0.000002641 0.000000499 42 1 -0.000000025 -0.000002931 0.000003148 43 1 0.000000609 -0.000003034 -0.000001928 44 1 -0.000000799 0.000000879 0.000005387 45 1 0.000000440 -0.000001813 -0.000001640 46 1 -0.000000210 0.000001946 -0.000000468 47 1 0.000000180 -0.000000480 -0.000001176 48 1 -0.000000451 0.000003295 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005387 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000039 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 72 DE= -1.00D-11 DEPred=-1.08D-11 R= 9.23D-01 Trust test= 9.23D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00083 0.00241 0.00338 0.00399 0.00524 Eigenvalues --- 0.00729 0.00967 0.01331 0.01436 0.01483 Eigenvalues --- 0.01745 0.01805 0.01890 0.02002 0.02018 Eigenvalues --- 0.02081 0.02089 0.02114 0.02120 0.02130 Eigenvalues --- 0.02139 0.02151 0.02162 0.02183 0.02193 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02396 Eigenvalues --- 0.02447 0.02573 0.02957 0.03775 0.04641 Eigenvalues --- 0.04772 0.04912 0.05397 0.05513 0.05621 Eigenvalues --- 0.05669 0.05847 0.05911 0.06561 0.07246 Eigenvalues --- 0.07978 0.08209 0.08305 0.09418 0.12595 Eigenvalues --- 0.13862 0.15089 0.15514 0.15972 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16023 Eigenvalues --- 0.16059 0.16082 0.16123 0.16234 0.17055 Eigenvalues --- 0.18113 0.18874 0.19666 0.20232 0.21976 Eigenvalues --- 0.22400 0.22731 0.23037 0.23867 0.23979 Eigenvalues --- 0.24047 0.24425 0.24893 0.24942 0.25021 Eigenvalues --- 0.25171 0.25469 0.25759 0.25943 0.26329 Eigenvalues --- 0.26720 0.28493 0.28714 0.29430 0.30618 Eigenvalues --- 0.31497 0.31824 0.33042 0.34431 0.34458 Eigenvalues --- 0.34557 0.34672 0.34728 0.34843 0.35039 Eigenvalues --- 0.35206 0.35436 0.35458 0.35496 0.35535 Eigenvalues --- 0.35626 0.35674 0.35702 0.36002 0.36065 Eigenvalues --- 0.36194 0.40780 0.41239 0.41546 0.41733 Eigenvalues --- 0.41929 0.42852 0.44150 0.44482 0.45115 Eigenvalues --- 0.45677 0.46146 0.46465 0.46821 0.47145 Eigenvalues --- 0.47206 0.48186 0.49333 0.49483 0.50719 Eigenvalues --- 0.51236 0.52855 0.53737 0.54995 0.59576 Eigenvalues --- 0.62100 0.64029 1.25370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.57175582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.52017 0.47983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 -0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 -0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 -0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 -0.00000 0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 -0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 -0.00000 0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 -0.00000 0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 -0.00000 0.00000 -0.00000 1.96313 A7 1.79258 0.00000 -0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 -0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 -0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 0.00000 0.00000 1.93079 A12 1.91940 0.00000 0.00000 -0.00000 0.00000 1.91940 A13 1.90979 -0.00000 -0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 0.00000 -0.00000 1.94495 A16 1.97917 0.00000 -0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 -0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 -0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 -0.00000 0.00000 1.87332 A24 1.89631 0.00000 -0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 -0.00000 0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 -0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 -0.00000 0.00000 -0.00000 2.02759 A30 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 0.00000 -0.00000 0.00000 0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 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-3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.737578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785100 2.573017 2 9 0 -3.575943 -1.125944 1.748586 3 9 0 -7.051387 -1.125032 -1.411079 4 8 0 -0.882149 0.266433 -1.285305 5 7 0 -2.115588 2.064146 0.705487 6 7 0 1.549895 -1.023392 0.242610 7 7 0 -1.794343 2.768364 -0.416014 8 7 0 -3.442148 3.817352 0.726039 9 7 0 8.661453 1.011319 -1.651978 10 6 0 -1.571929 -0.220249 -0.149370 11 6 0 -0.893978 -1.578997 0.258534 12 6 0 -1.436423 0.809750 1.008308 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817067 -2.549941 -0.934177 15 6 0 0.478253 -1.405636 0.870547 16 6 0 -3.986880 -0.904008 0.469167 17 6 0 -3.548266 -0.266494 -1.777161 18 6 0 2.663828 -0.995033 1.065037 19 6 0 -5.327197 -1.132319 0.191438 20 6 0 -4.886036 -0.481851 -2.108330 21 6 0 -3.098634 2.706287 1.366340 22 6 0 2.423531 -1.376951 2.363749 23 6 0 -5.753536 -0.911342 -1.112610 24 6 0 3.958284 -0.571921 0.500206 25 6 0 -2.620979 3.804827 -0.356659 26 6 0 5.141471 -0.594482 1.261475 27 6 0 4.024915 -0.131195 -0.833865 28 6 0 6.350357 -0.188800 0.714237 29 6 0 5.229240 0.276425 -1.392250 30 6 0 6.403532 0.251208 -0.620685 31 6 0 7.648660 0.670286 -1.189749 32 1 0 -1.535275 -2.019413 1.026515 33 1 0 -0.376970 1.023147 1.163571 34 1 0 -1.864324 0.423992 1.932563 35 1 0 -0.165979 -2.147816 -1.711261 36 1 0 -1.809389 -2.719939 -1.358767 37 1 0 -0.415364 -3.512147 -0.605488 38 1 0 -1.066908 1.224718 -1.353737 39 1 0 -2.850961 0.060737 -2.538581 40 1 0 -6.007418 -1.468677 0.964119 41 1 0 -5.253123 -0.322722 -3.115596 42 1 0 -3.519728 2.338883 2.291373 43 1 0 3.112714 -1.438318 3.192796 44 1 0 -2.623617 4.572569 -1.117881 45 1 0 5.124530 -0.935557 2.290750 46 1 0 3.116988 -0.112079 -1.424278 47 1 0 7.255043 -0.211857 1.311668 48 1 0 5.267163 0.615202 -2.421803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463824 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668652 4.289490 6.325463 0.000000 5 N 5.155654 3.660241 6.246025 2.952354 0.000000 6 N 2.575441 5.343472 8.759399 3.148493 4.814863 7 N 6.016608 4.798461 6.617039 2.801326 1.362676 8 N 7.243456 5.049720 6.482363 4.817481 2.198617 9 N 9.385264 12.879658 15.859236 9.579648 11.081999 10 C 3.912038 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743192 2.978669 6.412849 2.421378 1.458243 13 C 5.064396 2.381493 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412842 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267598 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278464 10.026637 4.437269 5.686006 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364019 4.155528 4.698409 21 C 6.043808 3.880713 6.165819 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190744 5.932502 23 C 7.535928 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657020 11.188020 5.226918 6.624417 25 C 7.160308 5.445780 6.711470 4.050451 2.100844 26 C 4.724800 8.747173 12.493591 6.596307 7.748699 27 C 4.999352 8.088981 11.135769 4.943802 6.700365 28 C 6.102536 10.023948 13.601479 7.517616 8.760597 29 C 6.319480 9.453186 12.360350 6.112333 7.844931 30 C 6.795676 10.348908 13.548196 7.315949 8.810271 31 C 8.223335 11.741037 14.810926 8.540898 10.043670 32 H 2.778626 2.341794 6.096661 3.316048 4.137061 33 H 3.341917 3.897981 7.469360 2.612435 2.077573 34 H 3.490572 2.316417 6.362786 3.368110 2.063723 35 H 4.398456 4.964132 6.967427 2.554003 5.232807 36 H 4.789699 3.913716 5.479508 3.127872 5.219423 37 H 3.803957 4.607048 7.098176 3.867519 5.975321 38 H 5.274532 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883092 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950936 3.507535 6.178954 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238469 6.766764 44 H 8.093222 6.449543 7.221756 4.647962 3.142443 45 H 4.454132 8.719427 12.727624 7.093176 7.995660 46 H 4.932210 7.475982 10.218713 4.019414 6.054065 47 H 6.799630 10.878267 14.591819 8.554936 9.662110 48 H 7.142310 9.930974 12.481853 6.263170 8.147661 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674197 12.650137 0.000000 10 C 3.247225 3.008716 4.535006 10.416175 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586753 2.448054 3.626056 10.444369 1.555467 13 C 4.697322 3.474568 4.468205 11.870330 1.542534 14 C 3.052489 5.432120 7.084475 10.150870 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759617 12.967192 2.584977 17 C 5.535668 3.760230 4.791145 12.277040 2.560811 18 C 1.384932 6.019299 7.781832 6.883250 4.474004 19 C 6.878145 5.297678 5.323387 14.271500 3.879441 20 C 6.873238 4.794413 5.348047 13.637166 3.858662 21 C 6.064825 2.209483 1.327574 12.258990 3.632192 22 C 2.321093 6.534614 8.004316 7.793688 4.859776 23 C 7.428949 5.449834 5.575275 14.552644 4.346410 24 C 2.463842 6.714885 8.607155 5.409099 5.579326 25 C 6.408355 1.327067 1.358938 11.695077 4.164698 26 C 3.757854 7.888487 9.665894 4.843251 6.870245 27 C 2.842629 6.515044 8.589607 4.844805 5.639248 28 C 4.895244 8.738331 10.580291 3.518583 7.969280 29 C 4.230824 7.516217 9.603036 3.519604 6.931619 30 C 5.091923 8.578060 10.557863 2.596063 8.003273 31 C 6.489617 9.704169 11.686758 1.164350 9.321733 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957922 2.747693 4.170651 9.466814 2.167434 34 H 4.075261 3.319155 3.931936 11.134894 2.198860 35 H 2.833049 5.338357 7.228896 9.375885 2.851616 36 H 4.089923 5.568706 7.053261 11.119658 2.787020 37 H 3.282593 6.432908 8.040892 10.195366 3.518846 38 H 3.801313 1.947134 4.085216 9.735271 1.947685 39 H 5.317697 3.599025 5.011926 11.585567 2.724557 40 H 7.604724 6.132478 5.880424 15.105301 4.740463 41 H 7.619025 5.367096 5.931104 14.054795 4.728656 42 H 6.418987 3.239036 2.154567 12.872204 4.037363 43 H 3.364248 7.402627 8.756322 7.762800 5.882146 44 H 7.112237 2.106055 2.154156 11.845699 5.001516 45 H 4.120753 8.301591 9.921010 5.643160 7.162989 46 H 2.462679 5.782277 7.942705 5.661710 4.860353 47 H 5.860903 9.682871 11.445846 3.501050 8.947074 48 H 4.858206 7.650108 9.798713 3.502963 7.255005 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658442 4.951854 18 C 3.694515 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638763 6.242209 4.770083 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591962 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196919 6.730873 8.383482 6.644463 4.749358 27 C 5.242612 5.839965 7.099691 5.413426 4.136186 28 C 7.390582 7.856050 9.488042 7.724262 5.998894 29 C 6.607684 7.104799 8.370357 6.689993 5.524623 30 C 7.574717 8.026860 9.489834 7.751243 6.330706 31 C 8.951730 9.348242 10.790282 9.061110 7.743966 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563854 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806113 3.775410 39 H 3.787132 3.891319 2.134659 3.677836 4.985586 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968226 5.524531 7.246711 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384854 6.909187 8.651817 6.950465 4.881173 46 H 4.590377 5.244120 6.256773 4.654048 3.728597 47 H 8.329749 8.756557 10.470771 8.698817 6.895258 48 H 7.068124 7.532700 8.616766 7.017764 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824674 4.349850 6.855401 4.591491 5.043051 22 C 6.701230 7.351368 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307499 9.221419 25 C 4.972002 4.410594 7.279359 5.656805 5.155041 26 C 9.167898 9.211537 2.517488 10.536948 10.579186 27 C 8.153771 7.632901 2.490905 9.461263 9.008455 28 C 10.364847 10.207636 3.789930 11.727268 11.589189 29 C 9.476031 8.802701 3.773090 10.767126 10.168902 30 C 10.511088 10.032135 4.287209 11.839920 11.410733 31 C 11.858170 11.251389 5.718907 13.173076 12.621007 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126414 35 H 4.571718 3.870863 4.128504 5.593717 5.021160 36 H 3.373487 3.036139 5.372131 4.159164 3.877711 37 H 4.551153 4.660703 4.313692 5.515866 5.606080 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131287 4.441386 5.401918 43 H 7.622852 8.392991 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291768 9.602757 2.749721 10.662290 10.943911 46 H 7.394405 6.676375 2.679860 8.657696 8.040713 47 H 11.294677 11.236340 4.664059 12.665502 12.616461 48 H 9.813410 8.882834 4.639856 11.050942 10.217105 21 22 23 24 25 21 C 0.000000 22 C 6.939882 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829236 2.544865 9.850676 0.000000 25 C 2.098493 7.726482 5.711972 7.948386 0.000000 26 C 8.877241 3.035534 11.155172 1.407115 9.067961 27 C 7.977290 3.786962 9.813482 1.406565 7.738727 28 C 9.904050 4.421827 12.262286 2.431996 9.878297 29 C 9.103161 4.971236 11.050356 2.432367 8.668796 30 C 10.013334 5.234325 12.222431 2.813037 9.702563 31 C 11.233131 6.642327 13.495420 4.244750 10.769628 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878621 6.150667 4.666768 3.883867 34 H 2.655749 4.670654 5.116852 6.078343 4.152483 35 H 6.452473 4.889325 5.753959 4.937973 6.579964 36 H 6.207439 5.794683 4.346023 6.429293 6.650975 37 H 7.053862 4.629768 5.959651 5.384820 7.646225 38 H 3.704292 5.724644 5.156101 5.649564 3.172738 39 H 4.723208 7.343028 3.376873 7.483335 4.339572 40 H 5.104226 8.546828 2.165152 10.016716 6.404863 41 H 5.822755 9.490291 2.146821 9.898795 5.619304 42 H 1.080736 7.009635 5.209698 8.222027 3.157344 43 H 7.687297 1.079842 9.870391 2.952233 8.541923 44 H 3.143247 8.543549 6.314245 8.509136 1.081153 45 H 9.040907 2.737801 11.398060 2.167582 9.459013 46 H 7.373243 4.053386 8.911911 2.150086 7.028957 47 H 10.757193 5.080141 13.251020 3.414197 10.791334 48 H 9.418558 5.912396 11.202684 3.414756 8.755645 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751479 4.969794 6.850376 6.206401 7.053699 34 H 7.111175 6.530275 8.327113 7.835484 8.654847 35 H 6.278458 4.732882 7.223809 5.923437 7.078358 36 H 7.726428 6.404391 8.791215 7.649943 8.764962 37 H 6.548033 5.585612 7.652535 6.843524 7.788479 38 H 6.978023 5.294849 7.828817 6.367278 7.569185 39 H 8.874047 7.086647 9.762548 8.163961 9.453055 40 H 11.187062 10.279557 12.426388 11.612938 12.629381 41 H 11.281852 9.556409 12.219914 10.639964 11.934470 42 H 9.202266 8.531708 10.309952 9.714281 10.550335 43 H 2.925392 4.330668 4.264608 5.333167 5.312873 44 H 9.625817 8.149174 10.322766 8.955418 10.020518 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370984 3.258469 0.000000 34 H 10.015306 2.626676 1.778357 0.000000 35 H 8.323597 3.063800 4.285345 4.772423 0.000000 36 H 10.048725 2.501088 4.735473 4.551942 1.775492 37 H 9.102889 2.479090 4.868258 4.902487 1.773788 38 H 8.734725 4.050846 2.617917 3.475170 3.509057 39 H 10.603440 4.332201 4.555524 4.593097 3.573695 40 H 13.989380 4.506358 6.160430 4.656749 6.460750 41 H 13.082467 5.818783 6.625670 6.125802 5.584098 42 H 11.816739 4.953046 3.588875 2.556544 6.884706 43 H 6.650392 5.160837 4.728050 5.461437 5.941632 44 H 10.988751 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864841 5.947568 7.128867 6.743527 46 H 4.604688 5.593555 4.493712 6.030690 3.873559 47 H 2.681454 8.978767 7.732709 9.162569 8.243640 48 H 2.681888 8.068782 6.699072 8.357940 6.136625 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737902 43 H 6.825421 5.583463 6.725471 8.406026 9.388542 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036307 6.761467 7.502199 9.376753 11.223388 46 H 5.574443 4.970753 4.392834 6.073546 9.528881 47 H 9.776790 8.567528 8.855676 10.818043 13.326412 48 H 7.894985 7.254317 6.452343 8.137875 11.955048 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685642 0.000000 44 H 5.905001 4.173174 9.360459 0.000000 45 H 11.717501 9.243655 2.261385 10.099109 0.000000 46 H 8.541878 7.991200 4.803780 7.415818 4.302299 47 H 13.269030 11.115835 4.711872 11.241947 2.453860 48 H 10.584775 10.119019 6.354708 8.923305 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377962565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2447. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2447. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1310 824. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000002697 -0.000001924 2 9 0.000000394 -0.000002372 -0.000000587 3 9 -0.000000044 0.000000574 -0.000000097 4 8 -0.000000220 0.000001220 0.000000518 5 7 -0.000000187 -0.000001102 0.000002687 6 7 0.000000101 -0.000000093 -0.000001174 7 7 -0.000000374 0.000000243 0.000003220 8 7 -0.000000309 -0.000001360 0.000004666 9 7 -0.000000404 0.000002904 -0.000000040 10 6 0.000000020 -0.000000088 0.000000067 11 6 0.000000255 -0.000000410 -0.000001445 12 6 0.000000057 -0.000001346 0.000001171 13 6 0.000000007 0.000000115 0.000000036 14 6 0.000000198 0.000000886 -0.000002521 15 6 0.000000378 -0.000000857 -0.000001526 16 6 0.000000149 -0.000001055 -0.000000281 17 6 -0.000000251 0.000001429 0.000000290 18 6 0.000000228 -0.000000788 -0.000001451 19 6 0.000000159 -0.000000925 -0.000000367 20 6 -0.000000260 0.000001602 0.000000293 21 6 -0.000000289 -0.000001746 0.000003460 22 6 0.000000525 -0.000002237 -0.000001700 23 6 -0.000000054 0.000000423 -0.000000069 24 6 0.000000138 -0.000000033 -0.000001073 25 6 -0.000000674 0.000000079 0.000004657 26 6 0.000000260 -0.000000689 -0.000001264 27 6 -0.000000116 0.000001423 -0.000000645 28 6 0.000000121 0.000000069 -0.000001037 29 6 -0.000000231 0.000002173 -0.000000337 30 6 -0.000000130 0.000001502 -0.000000547 31 6 -0.000000249 0.000002285 -0.000000281 32 1 0.000000399 -0.000001318 -0.000001856 33 1 0.000000032 -0.000001307 0.000001254 34 1 0.000000199 -0.000002338 0.000000829 35 1 0.000000027 0.000001804 -0.000002183 36 1 0.000000153 0.000001207 -0.000002570 37 1 0.000000365 0.000000589 -0.000003621 38 1 -0.000000381 0.000001322 0.000001579 39 1 -0.000000375 0.000002343 0.000000570 40 1 0.000000324 -0.000001846 -0.000000622 41 1 -0.000000410 0.000002643 0.000000507 42 1 0.000000026 -0.000002952 0.000003104 43 1 0.000000662 -0.000003041 -0.000001857 44 1 -0.000000763 0.000000815 0.000005403 45 1 0.000000434 -0.000001792 -0.000001624 46 1 -0.000000201 0.000001920 -0.000000462 47 1 0.000000201 -0.000000455 -0.000001157 48 1 -0.000000441 0.000003279 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005403 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000021 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 73 DE= -2.09D-11 DEPred=-5.74D-12 R= 3.65D+00 Trust test= 3.65D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00240 0.00343 0.00370 0.00529 Eigenvalues --- 0.00730 0.00968 0.01334 0.01449 0.01487 Eigenvalues --- 0.01745 0.01803 0.01896 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02120 0.02130 Eigenvalues --- 0.02140 0.02151 0.02162 0.02186 0.02194 Eigenvalues --- 0.02202 0.02228 0.02235 0.02271 0.02396 Eigenvalues --- 0.02447 0.02557 0.02960 0.03775 0.04526 Eigenvalues --- 0.04783 0.04915 0.05391 0.05514 0.05619 Eigenvalues --- 0.05640 0.05840 0.05928 0.06566 0.07235 Eigenvalues --- 0.07962 0.08236 0.08305 0.09418 0.12608 Eigenvalues --- 0.13878 0.15077 0.15499 0.15973 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16011 0.16024 Eigenvalues --- 0.16054 0.16083 0.16123 0.16237 0.17074 Eigenvalues --- 0.18110 0.18861 0.19619 0.20043 0.21981 Eigenvalues --- 0.22392 0.22728 0.23080 0.23865 0.23977 Eigenvalues --- 0.24068 0.24415 0.24891 0.24935 0.25010 Eigenvalues --- 0.25161 0.25465 0.25758 0.25940 0.26313 Eigenvalues --- 0.26737 0.28497 0.28654 0.29382 0.30648 Eigenvalues --- 0.31537 0.31829 0.32755 0.34431 0.34461 Eigenvalues --- 0.34557 0.34662 0.34734 0.34835 0.35038 Eigenvalues --- 0.35208 0.35436 0.35473 0.35497 0.35535 Eigenvalues --- 0.35626 0.35672 0.35701 0.36005 0.36082 Eigenvalues --- 0.36140 0.40837 0.41269 0.41567 0.41711 Eigenvalues --- 0.41933 0.42836 0.44132 0.44543 0.45124 Eigenvalues --- 0.45678 0.46146 0.46486 0.46812 0.47153 Eigenvalues --- 0.47197 0.48148 0.49351 0.49517 0.50987 Eigenvalues --- 0.51310 0.52910 0.53743 0.54978 0.59380 Eigenvalues --- 0.62088 0.64165 1.25475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.24405610D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.17902848D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 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1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 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0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.398356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785106 2.573008 2 9 0 -3.575939 -1.125955 1.748582 3 9 0 -7.051389 -1.125024 -1.411078 4 8 0 -0.882152 0.266442 -1.285304 5 7 0 -2.115588 2.064143 0.705500 6 7 0 1.549896 -1.023393 0.242604 7 7 0 -1.794345 2.768369 -0.415997 8 7 0 -3.442153 3.817346 0.726062 9 7 0 8.661460 1.011304 -1.651979 10 6 0 -1.571929 -0.220246 -0.149371 11 6 0 -0.893977 -1.578997 0.258524 12 6 0 -1.436422 0.809746 1.008312 13 6 0 -3.058004 -0.467617 -0.480733 14 6 0 -0.817065 -2.549933 -0.934193 15 6 0 0.478253 -1.405638 0.870539 16 6 0 -3.986879 -0.904011 0.469164 17 6 0 -3.548269 -0.266482 -1.777160 18 6 0 2.663827 -0.995033 1.065033 19 6 0 -5.327197 -1.132321 0.191436 20 6 0 -4.886040 -0.481837 -2.108328 21 6 0 -3.098636 2.706279 1.366357 22 6 0 2.423528 -1.376954 2.363744 23 6 0 -5.753538 -0.911335 -1.112610 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620984 3.804829 -0.356637 26 6 0 5.141460 -0.594423 1.261494 27 6 0 4.024929 -0.131256 -0.833887 28 6 0 6.350347 -0.188745 0.714256 29 6 0 5.229256 0.276360 -1.392271 30 6 0 6.403536 0.251200 -0.620686 31 6 0 7.648665 0.670274 -1.189750 32 1 0 -1.535274 -2.019418 1.026502 33 1 0 -0.376970 1.023142 1.163575 34 1 0 -1.864321 0.423983 1.932566 35 1 0 -0.165978 -2.147803 -1.711275 36 1 0 -1.809387 -2.719930 -1.358784 37 1 0 -0.415361 -3.512140 -0.605511 38 1 0 -1.066912 1.224727 -1.353732 39 1 0 -2.850966 0.060754 -2.538579 40 1 0 -6.007416 -1.468684 0.964116 41 1 0 -5.253127 -0.322702 -3.115593 42 1 0 -3.519729 2.338868 2.291388 43 1 0 3.112710 -1.438326 3.192791 44 1 0 -2.623624 4.572575 -1.117854 45 1 0 5.124508 -0.935444 2.290786 46 1 0 3.117012 -0.112185 -1.424315 47 1 0 7.255023 -0.211755 1.311703 48 1 0 5.267189 0.615089 -2.421840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463818 0.000000 3 F 8.794687 4.697042 0.000000 4 O 4.668651 4.289490 6.325463 0.000000 5 N 5.155647 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148497 4.814865 7 N 6.016604 4.798462 6.617039 2.801327 1.362676 8 N 7.243449 5.049719 6.482358 4.817481 2.198617 9 N 9.385265 12.879660 15.859242 9.579655 11.082010 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868410 12 C 3.743186 2.978669 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103216 6.412845 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048641 4.335278 16 C 5.267594 1.361999 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278461 10.026637 4.437271 5.686004 19 C 6.570206 2.343426 2.353921 4.888326 4.560271 20 C 7.450213 4.123955 2.364018 4.155528 4.698409 21 C 6.043801 3.880712 6.165816 4.230475 1.347388 22 C 1.724365 6.036144 10.202294 5.190744 5.932495 23 C 7.535924 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657018 11.188022 5.226922 6.624418 25 C 7.160302 5.445780 6.711467 4.050451 2.100845 26 C 4.724800 8.747161 12.493588 6.596299 7.748668 27 C 4.999353 8.088991 11.135778 4.943822 6.700406 28 C 6.102536 10.023939 13.601477 7.517611 8.760573 29 C 6.319481 9.453196 12.360359 6.112352 7.844970 30 C 6.795677 10.348909 13.548200 7.315955 8.810278 31 C 8.223336 11.741038 14.810931 8.540904 10.043679 32 H 2.778626 2.341793 6.096660 3.316048 4.137062 33 H 3.341913 3.897981 7.469359 2.612434 2.077573 34 H 3.490564 2.316418 6.362787 3.368110 2.063723 35 H 4.398459 4.964133 6.967430 2.554003 5.232807 36 H 4.789701 3.913718 5.479512 3.127872 5.219424 37 H 3.803961 4.607048 7.098178 3.867518 5.975321 38 H 5.274531 4.630904 6.429509 0.978330 2.458613 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964478 2.577775 2.617161 5.859939 5.262515 41 H 8.406661 5.207530 2.604387 4.775194 5.490167 42 H 5.950928 3.507534 6.178950 4.903518 2.135913 43 H 2.456337 6.849916 11.162557 6.238469 6.766758 44 H 8.093217 6.449542 7.221753 4.647962 3.142443 45 H 4.454133 8.719408 12.727616 7.093160 7.995602 46 H 4.932211 7.476001 10.218727 4.019451 6.054140 47 H 6.799630 10.878253 14.591814 8.554925 9.662068 48 H 7.142311 9.930990 12.481866 6.263198 8.147724 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674211 12.650154 0.000000 10 C 3.247227 3.008717 4.535005 10.416180 0.000000 11 C 2.506286 4.490572 5.986010 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444376 1.555467 13 C 4.697323 3.474569 4.468203 11.870335 1.542534 14 C 3.052488 5.432121 7.084474 10.150865 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542694 4.367733 4.759615 12.967196 2.584976 17 C 5.535670 3.760231 4.791141 12.277047 2.560811 18 C 1.384932 6.019298 7.781831 6.883251 4.474003 19 C 6.878146 5.297679 5.323384 14.271504 3.879441 20 C 6.873240 4.794414 5.348042 13.637172 3.858662 21 C 6.064827 2.209483 1.327574 12.259003 3.632192 22 C 2.321093 6.534609 8.004309 7.793690 4.859774 23 C 7.428950 5.449835 5.575270 14.552650 4.346410 24 C 2.463842 6.714887 8.607157 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695095 4.164698 26 C 3.757856 7.888456 9.665858 4.843251 6.870236 27 C 2.842627 6.515091 8.589657 4.844805 5.639265 28 C 4.895245 8.738306 10.580263 3.518583 7.969273 29 C 4.230823 7.516262 9.603086 3.519604 6.931633 30 C 5.091923 8.578070 10.557875 2.596063 8.003277 31 C 6.489617 9.704181 11.686773 1.164350 9.321737 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957922 2.747693 4.170652 9.466820 2.167434 34 H 4.075260 3.319155 3.931936 11.134899 2.198861 35 H 2.833048 5.338358 7.228896 9.375880 2.851616 36 H 4.089922 5.568707 7.053261 11.119654 2.787020 37 H 3.282590 6.432909 8.040891 10.195358 3.518846 38 H 3.801318 1.947135 4.085215 9.735282 1.947685 39 H 5.317701 3.599025 5.011922 11.585575 2.724557 40 H 7.604724 6.132479 5.880421 15.105304 4.740463 41 H 7.619028 5.367096 5.931099 14.054803 4.728656 42 H 6.418988 3.239036 2.154567 12.872215 4.037362 43 H 3.364248 7.402623 8.756317 7.762803 5.882144 44 H 7.112241 2.106055 2.154156 11.845719 5.001516 45 H 4.120757 8.301532 9.920941 5.643160 7.162971 46 H 2.462676 5.782363 7.942794 5.661710 4.860383 47 H 5.860905 9.682828 11.445795 3.501050 8.947061 48 H 4.858204 7.650182 9.798794 3.502963 7.255028 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837472 4.511113 17 C 3.593323 3.657460 1.400549 3.658444 4.951854 18 C 3.694516 4.480233 5.950371 4.304792 2.232299 19 C 4.456170 4.424594 2.458227 4.859830 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638757 6.242206 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591962 7.085296 5.364139 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185483 26 C 6.196922 6.730849 8.383474 6.644477 4.749359 27 C 5.242610 5.839995 7.099704 5.413406 4.136185 28 C 7.390584 7.856031 9.488037 7.724273 5.998895 29 C 6.607682 7.104827 8.370369 6.689975 5.524623 30 C 7.574717 8.026864 9.489838 7.751240 6.330706 31 C 8.951730 9.348248 10.790286 9.061106 7.743966 32 H 1.093170 2.830949 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175690 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775412 39 H 3.787133 3.891318 2.134660 3.677838 4.985588 40 H 5.163069 5.107561 3.433475 5.631378 6.486650 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658975 43 H 4.968225 5.524526 7.246708 5.806101 3.512021 44 H 6.536661 4.482066 5.098838 7.350341 7.022420 45 H 6.384859 6.909142 8.651803 6.950494 4.881176 46 H 4.590373 5.244177 6.256796 4.654009 3.728595 47 H 8.329751 8.756525 10.470761 8.698835 6.895259 48 H 7.068121 7.532744 8.616785 7.017735 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824673 4.349848 6.855399 4.591489 5.043048 22 C 6.701226 7.351367 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850352 1.474339 9.307500 9.221422 25 C 4.972001 4.410592 7.279358 5.656803 5.155037 26 C 9.167890 9.211533 2.517488 10.536941 10.579183 27 C 8.153782 7.632914 2.490905 9.461272 9.008467 28 C 10.364841 10.207634 3.789930 11.727263 11.589187 29 C 9.476042 8.802713 3.773090 10.767135 10.168914 30 C 10.511090 10.032141 4.287210 11.839922 11.410738 31 C 11.858173 11.251395 5.718908 13.173079 12.621013 32 H 2.750478 3.871105 4.322418 3.982833 4.839312 33 H 4.150611 4.513113 3.650916 5.485966 5.770791 34 H 2.900063 4.132129 4.823935 4.176736 5.126414 35 H 4.571719 3.870866 4.128506 5.593719 5.021163 36 H 3.373489 3.036142 5.372132 4.159167 3.877714 37 H 4.551155 4.660705 4.313692 5.515868 5.606083 38 H 4.047306 2.925770 4.969524 5.108155 4.250590 39 H 3.356723 1.083086 6.671855 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748999 4.831329 7.131284 4.441384 5.401915 43 H 7.622848 8.392990 2.219315 8.962913 9.643482 44 H 5.862601 4.970526 7.982506 6.447432 5.625535 45 H 9.291753 9.602747 2.749722 10.662278 10.943904 46 H 7.394425 6.676397 2.679860 8.657713 8.040731 47 H 11.294665 11.236334 4.664060 12.665493 12.616456 48 H 9.813426 8.882853 4.639856 11.050957 10.217122 21 22 23 24 25 21 C 0.000000 22 C 6.939875 0.000000 23 C 5.126491 8.897541 0.000000 24 C 7.829237 2.544865 9.850678 0.000000 25 C 2.098493 7.726478 5.711969 7.948390 0.000000 26 C 8.877207 3.035533 11.155168 1.407115 9.067927 27 C 7.977334 3.786963 9.813492 1.406565 7.738779 28 C 9.904023 4.421827 12.262283 2.431996 9.878271 29 C 9.103204 4.971237 11.050366 2.432367 8.668847 30 C 10.013342 5.234326 12.222435 2.813037 9.702575 31 C 11.233142 6.642328 13.495425 4.244750 10.769643 32 H 4.989170 4.227658 4.857715 5.705385 6.083889 33 H 3.206484 3.878615 6.150667 4.666767 3.883868 34 H 2.655749 4.670646 5.116852 6.078341 4.152483 35 H 6.452473 4.889328 5.753962 4.937973 6.579964 36 H 6.207439 5.794685 4.346026 6.429293 6.650976 37 H 7.053862 4.629772 5.959654 5.384818 7.646225 38 H 3.704292 5.724643 5.156100 5.649568 3.172738 39 H 4.723205 7.343028 3.376873 7.483339 4.339569 40 H 5.104224 8.546823 2.165152 10.016715 6.404861 41 H 5.822751 9.490291 2.146821 9.898798 5.619300 42 H 1.080736 7.009627 5.209695 8.222026 3.157344 43 H 7.687291 1.079842 9.870388 2.952234 8.541919 44 H 3.143247 8.543545 6.314242 8.509141 1.081153 45 H 9.040842 2.737800 11.398051 2.167582 9.458948 46 H 7.373321 4.053388 8.911927 2.150086 7.029049 47 H 10.757145 5.080140 13.251014 3.414197 10.791285 48 H 9.418627 5.912398 11.202699 3.414756 8.755729 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751449 4.969829 6.850354 6.206432 7.053704 34 H 7.111150 6.530300 8.327093 7.835507 8.654849 35 H 6.278474 4.732861 7.223821 5.923418 7.078355 36 H 7.726442 6.404373 8.791226 7.649926 8.764959 37 H 6.548056 5.585580 7.652551 6.843495 7.788473 38 H 6.978008 5.294882 7.828806 6.367309 7.569194 39 H 8.874045 7.086661 9.762548 8.163975 9.453062 40 H 11.187055 10.279566 12.426382 11.612947 12.629383 41 H 11.281851 9.556420 12.219914 10.639976 11.934476 42 H 9.202232 8.531747 10.309926 9.714320 10.550342 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625783 8.149228 10.322740 8.955473 10.020533 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258471 0.000000 34 H 10.015310 2.626677 1.778357 0.000000 35 H 8.323593 3.063800 4.285343 4.772423 0.000000 36 H 10.048722 2.501088 4.735473 4.551944 1.775492 37 H 9.102881 2.479090 4.868257 4.902488 1.773788 38 H 8.734735 4.050846 2.617917 3.475170 3.509056 39 H 10.603448 4.332201 4.555523 4.593098 3.573698 40 H 13.989383 4.506357 6.160431 4.656749 6.460752 41 H 13.082474 5.818782 6.625669 6.125802 5.584102 42 H 11.816749 4.953045 3.588876 2.556543 6.884705 43 H 6.650395 5.160837 4.728045 5.461429 5.941634 44 H 10.988770 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864846 5.947514 7.128822 6.743556 46 H 4.604688 5.593550 4.493779 6.030738 3.873513 47 H 2.681454 8.978770 7.732673 9.162537 8.243660 48 H 2.681888 8.068778 6.699121 8.357978 6.136593 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195154 4.736507 2.437528 0.000000 40 H 4.958319 6.157152 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798238 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381972 4.737899 43 H 6.825422 5.583465 6.725472 8.406027 9.388536 44 H 7.341775 8.396520 3.699605 4.735681 7.230591 45 H 8.036333 6.761512 7.502169 9.376746 11.223374 46 H 5.574409 4.970693 4.392896 6.073569 9.528896 47 H 9.776808 8.567557 8.855655 10.818038 13.326402 48 H 7.894958 7.254270 6.452391 8.137895 11.955062 41 42 43 44 45 41 H 0.000000 42 H 6.270890 0.000000 43 H 10.536962 7.685634 0.000000 44 H 5.904997 4.173174 9.360456 0.000000 45 H 11.717496 9.243590 2.261379 10.099043 0.000000 46 H 8.541895 7.991272 4.803784 7.415915 4.302299 47 H 13.269028 11.115788 4.711871 11.241897 2.453859 48 H 10.584791 10.119083 6.354713 8.923397 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691312 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377018613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3438 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2411 727. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000569 -0.000002531 -0.000001890 2 9 0.000000358 -0.000002369 -0.000000621 3 9 -0.000000100 0.000000565 -0.000000111 4 8 -0.000000195 0.000001271 0.000000468 5 7 -0.000000111 -0.000000963 0.000002646 6 7 0.000000166 0.000000060 -0.000001203 7 7 -0.000000547 0.000000020 0.000003157 8 7 -0.000000428 -0.000001192 0.000004658 9 7 -0.000000358 0.000002921 -0.000000049 10 6 0.000000004 -0.000000035 0.000000173 11 6 0.000000205 -0.000000386 -0.000001460 12 6 0.000000075 -0.000001205 0.000001201 13 6 -0.000000066 0.000000093 -0.000000045 14 6 0.000000189 0.000000849 -0.000002571 15 6 0.000000338 -0.000001066 -0.000001519 16 6 0.000000168 -0.000001070 -0.000000254 17 6 -0.000000247 0.000001424 0.000000312 18 6 0.000000297 -0.000000803 -0.000001258 19 6 0.000000168 -0.000000920 -0.000000341 20 6 -0.000000257 0.000001599 0.000000292 21 6 -0.000000189 -0.000002033 0.000003409 22 6 0.000000527 -0.000002340 -0.000001759 23 6 0.000000014 0.000000439 -0.000000078 24 6 0.000000133 -0.000000014 -0.000001101 25 6 -0.000000476 0.000000071 0.000004745 26 6 0.000000286 -0.000000692 -0.000001269 27 6 -0.000000123 0.000001433 -0.000000645 28 6 0.000000086 0.000000027 -0.000000961 29 6 -0.000000273 0.000002177 -0.000000328 30 6 -0.000000109 0.000001509 -0.000000554 31 6 -0.000000304 0.000002272 -0.000000288 32 1 0.000000427 -0.000001313 -0.000001860 33 1 0.000000000 -0.000001307 0.000001269 34 1 0.000000209 -0.000002360 0.000000801 35 1 0.000000029 0.000001820 -0.000002180 36 1 0.000000144 0.000001219 -0.000002564 37 1 0.000000354 0.000000588 -0.000003605 38 1 -0.000000341 0.000001298 0.000001604 39 1 -0.000000371 0.000002324 0.000000597 40 1 0.000000326 -0.000001850 -0.000000613 41 1 -0.000000426 0.000002640 0.000000503 42 1 -0.000000028 -0.000002936 0.000003134 43 1 0.000000641 -0.000003027 -0.000001945 44 1 -0.000000774 0.000000837 0.000005386 45 1 0.000000429 -0.000001814 -0.000001654 46 1 -0.000000187 0.000001941 -0.000000463 47 1 0.000000214 -0.000000470 -0.000001164 48 1 -0.000000445 0.000003300 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005386 RMS 0.000001477 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 0.000000032 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 74 DE= 4.00D-11 DEPred=-5.40D-12 R=-7.41D+00 Trust test=-7.41D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00240 0.00337 0.00385 0.00526 Eigenvalues --- 0.00730 0.00967 0.01330 0.01442 0.01484 Eigenvalues --- 0.01746 0.01802 0.01892 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02121 0.02130 Eigenvalues --- 0.02140 0.02151 0.02162 0.02184 0.02193 Eigenvalues --- 0.02202 0.02227 0.02235 0.02271 0.02396 Eigenvalues --- 0.02447 0.02562 0.02957 0.03775 0.04637 Eigenvalues --- 0.04777 0.04908 0.05401 0.05514 0.05620 Eigenvalues --- 0.05694 0.05840 0.05940 0.06561 0.07256 Eigenvalues --- 0.07970 0.08215 0.08305 0.09417 0.12595 Eigenvalues --- 0.13872 0.15091 0.15482 0.15973 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16023 Eigenvalues --- 0.16053 0.16083 0.16123 0.16239 0.17071 Eigenvalues --- 0.18110 0.18856 0.19637 0.20177 0.21981 Eigenvalues --- 0.22398 0.22730 0.23039 0.23866 0.23982 Eigenvalues --- 0.24044 0.24419 0.24895 0.24939 0.25016 Eigenvalues --- 0.25160 0.25469 0.25758 0.25941 0.26311 Eigenvalues --- 0.26701 0.28497 0.28702 0.29392 0.30638 Eigenvalues --- 0.31535 0.31832 0.33017 0.34431 0.34471 Eigenvalues --- 0.34557 0.34674 0.34729 0.34844 0.35042 Eigenvalues --- 0.35214 0.35436 0.35465 0.35496 0.35535 Eigenvalues --- 0.35626 0.35674 0.35700 0.36007 0.36072 Eigenvalues --- 0.36188 0.40815 0.41248 0.41551 0.41738 Eigenvalues --- 0.41930 0.42848 0.44157 0.44549 0.45154 Eigenvalues --- 0.45668 0.46144 0.46468 0.46817 0.47153 Eigenvalues --- 0.47193 0.48149 0.49360 0.49480 0.50870 Eigenvalues --- 0.51254 0.52866 0.53730 0.54986 0.59491 Eigenvalues --- 0.62131 0.64068 1.25413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.86087988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.09467602D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11305 D3 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00001 -0.00001 3.13550 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79576 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 0.00000 0.00000 0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D13 2.12956 -0.00000 0.00000 0.00000 0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 0.00000 0.00000 -2.06334 D15 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D16 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 -0.00000 0.00000 -0.00000 -0.00000 -3.12414 D19 0.02357 -0.00000 0.00000 -0.00000 -0.00000 0.02357 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00501 -0.00000 0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D24 0.00611 -0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 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1.12039 -0.00000 0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 0.00000 0.00000 0.00000 0.00000 -3.10014 D49 0.04647 0.00000 0.00000 0.00000 0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 D54 1.12803 0.00000 0.00000 0.00000 0.00000 1.12803 D55 -0.97687 0.00000 0.00000 0.00000 0.00000 -0.97687 D56 -3.06376 0.00000 0.00000 0.00000 0.00000 -3.06376 D57 -1.08110 -0.00000 0.00000 0.00000 0.00000 -1.08109 D58 3.09719 -0.00000 0.00000 0.00000 0.00000 3.09719 D59 1.01030 -0.00000 0.00000 0.00000 0.00000 1.01030 D60 -3.12105 -0.00000 0.00000 0.00000 0.00000 -3.12105 D61 1.05724 0.00000 0.00000 0.00000 0.00000 1.05724 D62 -1.02965 0.00000 0.00000 0.00000 0.00000 -1.02965 D63 1.96327 0.00000 0.00000 0.00001 0.00001 1.96328 D64 -1.21808 0.00000 0.00000 0.00000 0.00000 -1.21808 D65 -2.13021 -0.00000 0.00000 0.00000 0.00000 -2.13020 D66 0.97163 0.00000 0.00000 0.00000 0.00000 0.97163 D67 -0.07371 -0.00000 0.00000 0.00000 0.00000 -0.07371 D68 3.02812 0.00000 0.00000 0.00000 0.00000 3.02812 D69 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D70 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D71 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D72 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D74 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 0.00000 0.00000 -3.12971 D77 -3.13884 -0.00000 0.00000 0.00000 0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 0.00000 0.00000 0.00291 D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D87 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 0.00001 0.00001 0.00051 D89 -3.07700 0.00000 0.00000 0.00007 0.00007 -3.07693 D90 0.06524 0.00000 0.00000 0.00007 0.00007 0.06531 D91 0.06713 0.00000 0.00000 0.00008 0.00008 0.06720 D92 -3.07381 0.00000 0.00000 0.00008 0.00008 -3.07374 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13407 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00001 -0.00001 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-1.162181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785094 2.573022 2 9 0 -3.575945 -1.125939 1.748588 3 9 0 -7.051385 -1.125037 -1.411083 4 8 0 -0.882148 0.266431 -1.285303 5 7 0 -2.115589 2.064148 0.705484 6 7 0 1.549895 -1.023391 0.242613 7 7 0 -1.794345 2.768363 -0.416019 8 7 0 -3.442150 3.817354 0.726032 9 7 0 8.661452 1.011322 -1.651980 10 6 0 -1.571929 -0.220248 -0.149368 11 6 0 -0.893978 -1.578996 0.258539 12 6 0 -1.436424 0.809753 1.008307 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817068 -2.549943 -0.934169 15 6 0 0.478253 -1.405634 0.870551 16 6 0 -3.986881 -0.904007 0.469167 17 6 0 -3.548264 -0.266499 -1.777162 18 6 0 2.663828 -0.995032 1.065039 19 6 0 -5.327198 -1.132319 0.191437 20 6 0 -4.886033 -0.481857 -2.108332 21 6 0 -3.098636 2.706291 1.366335 22 6 0 2.423532 -1.376948 2.363752 23 6 0 -5.753534 -0.911346 -1.112612 24 6 0 3.958284 -0.571921 0.500206 25 6 0 -2.620980 3.804827 -0.356666 26 6 0 5.141476 -0.594507 1.261467 27 6 0 4.024910 -0.131172 -0.833858 28 6 0 6.350362 -0.188824 0.714228 29 6 0 5.229235 0.276449 -1.392242 30 6 0 6.403531 0.251209 -0.620686 31 6 0 7.648659 0.670288 -1.189750 32 1 0 -1.535275 -2.019410 1.026521 33 1 0 -0.376972 1.023150 1.163572 34 1 0 -1.864326 0.423997 1.932564 35 1 0 -0.165980 -2.147820 -1.711254 36 1 0 -1.809390 -2.719942 -1.358759 37 1 0 -0.415365 -3.512148 -0.605478 38 1 0 -1.066908 1.224716 -1.353738 39 1 0 -2.850958 0.060730 -2.538582 40 1 0 -6.007419 -1.468675 0.964118 41 1 0 -5.253118 -0.322731 -3.115599 42 1 0 -3.519730 2.338888 2.291368 43 1 0 3.112716 -1.438313 3.192798 44 1 0 -2.623618 4.572566 -1.117890 45 1 0 5.124539 -0.935602 2.290735 46 1 0 3.116979 -0.112039 -1.424264 47 1 0 7.255052 -0.211899 1.311652 48 1 0 5.267153 0.615244 -2.421790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463828 0.000000 3 F 8.794692 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155655 3.660240 6.246025 2.952354 0.000000 6 N 2.575441 5.343474 8.759398 3.148492 4.814864 7 N 6.016609 4.798459 6.617038 2.801325 1.362676 8 N 7.243457 5.049720 6.482366 4.817482 2.198617 9 N 9.385263 12.879659 15.859234 9.579645 11.081998 10 C 3.912038 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101363 6.395887 2.406074 3.868409 12 C 3.743193 2.978669 6.412850 2.421378 1.458243 13 C 5.064397 2.381493 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412840 2.838924 5.066009 15 C 1.767061 4.157607 7.872740 3.048639 4.335279 16 C 5.267601 1.361998 3.602135 3.753326 3.516748 17 C 6.308919 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278467 10.026637 4.437267 5.686009 19 C 6.570214 2.343426 2.353921 4.888326 4.560271 20 C 7.450217 4.123955 2.364019 4.155528 4.698410 21 C 6.043810 3.880712 6.165820 4.230475 1.347388 22 C 1.724365 6.036155 10.202299 5.190743 5.932505 23 C 7.535930 3.602001 1.348764 5.014717 5.039214 24 C 3.998642 7.657023 11.188019 5.226917 6.624420 25 C 7.160309 5.445779 6.711471 4.050451 2.100844 26 C 4.724799 8.747179 12.493592 6.596310 7.748714 27 C 4.999351 8.088979 11.135765 4.943795 6.700353 28 C 6.102536 10.023954 13.601480 7.517618 8.760610 29 C 6.319480 9.453185 12.360345 6.112326 7.844920 30 C 6.795676 10.348910 13.548194 7.315946 8.810272 31 C 8.223335 11.741039 14.810924 8.540895 10.043670 32 H 2.778627 2.341795 6.096662 3.316048 4.137061 33 H 3.341918 3.897981 7.469360 2.612435 2.077573 34 H 3.490575 2.316418 6.362787 3.368110 2.063723 35 H 4.398456 4.964132 6.967424 2.554004 5.232807 36 H 4.789699 3.913715 5.479505 3.127873 5.219422 37 H 3.803957 4.607048 7.098173 3.867519 5.975321 38 H 5.274532 4.630904 6.429509 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883093 40 H 6.964487 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490169 42 H 5.950938 3.507534 6.178957 4.903519 2.135913 43 H 2.456338 6.849928 11.162563 6.238468 6.766768 44 H 8.093223 6.449541 7.221756 4.647962 3.142443 45 H 4.454132 8.719437 12.727626 7.093181 7.995685 46 H 4.932210 7.475976 10.218707 4.019399 6.054039 47 H 6.799630 10.878275 14.591821 8.554940 9.662130 48 H 7.142310 9.930969 12.481846 6.263160 8.147640 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674196 12.650135 0.000000 10 C 3.247225 3.008716 4.535007 10.416174 0.000000 11 C 2.506285 4.490570 5.986011 10.082960 1.572323 12 C 3.586754 2.448054 3.626056 10.444369 1.555467 13 C 4.697321 3.474567 4.468206 11.870329 1.542534 14 C 3.052489 5.432120 7.084475 10.150871 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367731 4.759618 12.967192 2.584977 17 C 5.535666 3.760230 4.791147 12.277037 2.560811 18 C 1.384932 6.019301 7.781835 6.883250 4.474004 19 C 6.878145 5.297676 5.323388 14.271499 3.879441 20 C 6.873236 4.794413 5.348050 13.637162 3.858662 21 C 6.064826 2.209483 1.327574 12.258989 3.632192 22 C 2.321093 6.534617 8.004319 7.793688 4.859777 23 C 7.428948 5.449833 5.575277 14.552642 4.346410 24 C 2.463842 6.714887 8.607157 5.409098 5.579326 25 C 6.408356 1.327067 1.358938 11.695075 4.164699 26 C 3.757854 7.888502 9.665911 4.843251 6.870250 27 C 2.842630 6.515030 8.589592 4.844805 5.639243 28 C 4.895243 8.738344 10.580306 3.518583 7.969283 29 C 4.230825 7.516204 9.603020 3.519604 6.931614 30 C 5.091923 8.578061 10.557863 2.596063 8.003273 31 C 6.489617 9.704169 11.686757 1.164350 9.321732 32 H 3.335391 5.007076 6.147705 10.969637 2.149660 33 H 2.957924 2.747694 4.170651 9.466814 2.167434 34 H 4.075263 3.319155 3.931936 11.134895 2.198860 35 H 2.833048 5.338357 7.228897 9.375886 2.851616 36 H 4.089923 5.568705 7.053261 11.119659 2.787020 37 H 3.282592 6.432907 8.040892 10.195368 3.518846 38 H 3.801312 1.947133 4.085216 9.735269 1.947684 39 H 5.317694 3.599025 5.011929 11.585562 2.724557 40 H 7.604725 6.132476 5.880424 15.105301 4.740463 41 H 7.619022 5.367095 5.931108 14.054790 4.728656 42 H 6.418989 3.239036 2.154567 12.872203 4.037364 43 H 3.364248 7.402630 8.756326 7.762799 5.882147 44 H 7.112237 2.106055 2.154156 11.845696 5.001516 45 H 4.120752 8.301616 9.921041 5.643160 7.162996 46 H 2.462681 5.782246 7.942674 5.661711 4.860342 47 H 5.860903 9.682892 11.445871 3.501049 8.947080 48 H 4.858207 7.650084 9.798686 3.502963 7.254997 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837469 4.511115 17 C 3.593321 3.657461 1.400548 3.658440 4.951853 18 C 3.694515 4.480238 5.950371 4.304790 2.232299 19 C 4.456171 4.424595 2.458227 4.859827 5.851423 20 C 4.768889 4.825091 2.447648 4.712973 6.205052 21 C 4.944837 2.547153 3.672469 6.174614 5.472464 22 C 3.934288 4.638767 6.242210 4.770083 2.452465 23 C 5.093241 5.108613 2.803936 5.204378 6.558386 24 C 4.961558 5.591965 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185484 26 C 6.196918 6.730885 8.383485 6.644456 4.749357 27 C 5.242613 5.839955 7.099686 5.413433 4.136187 28 C 7.390581 7.856060 9.488044 7.724257 5.998894 29 C 6.607685 7.104791 8.370352 6.690000 5.524624 30 C 7.574717 8.026861 9.489833 7.751243 6.330706 31 C 8.951730 9.348243 10.790280 9.061111 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787131 3.891319 2.134659 3.677834 4.985585 40 H 5.163070 5.107561 3.433475 5.631374 6.486653 41 H 5.653770 5.732040 3.432499 5.421960 7.064750 42 H 5.135834 2.885250 3.971678 6.450515 5.658978 43 H 4.968226 5.524534 7.246712 5.806099 3.512022 44 H 6.536661 4.482065 5.098839 7.350341 7.022420 45 H 6.384852 6.909206 8.651822 6.950453 4.881171 46 H 4.590378 5.244100 6.256764 4.654062 3.728598 47 H 8.329747 8.756572 10.470775 8.698809 6.895257 48 H 7.068125 7.532685 8.616758 7.017775 6.152806 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824675 4.349852 6.855404 4.591492 5.043053 22 C 6.701233 7.351368 1.374866 8.053112 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850347 1.474339 9.307500 9.221417 25 C 4.972002 4.410596 7.279361 5.656805 5.155042 26 C 9.167903 9.211538 2.517488 10.536951 10.579186 27 C 8.153768 7.632895 2.490905 9.461260 9.008450 28 C 10.364851 10.207636 3.789930 11.727271 11.589188 29 C 9.476028 8.802695 3.773090 10.767123 10.168897 30 C 10.511088 10.032132 4.287209 11.839919 11.410729 31 C 11.858170 11.251386 5.718907 13.173075 12.621004 32 H 2.750480 3.871105 4.322418 3.982835 4.839313 33 H 4.150612 4.513114 3.650922 5.485966 5.770792 34 H 2.900063 4.132129 4.823942 4.176736 5.126415 35 H 4.571716 3.870860 4.128503 5.593715 5.021156 36 H 3.373484 3.036136 5.372130 4.159162 3.877708 37 H 4.551152 4.660701 4.313691 5.515865 5.606078 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671850 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749002 4.831334 7.131291 4.441388 5.401921 43 H 7.622856 8.392991 2.219315 8.962921 9.643484 44 H 5.862601 4.970529 7.982507 6.447433 5.625540 45 H 9.291775 9.602760 2.749720 10.662296 10.943913 46 H 7.394398 6.676366 2.679861 8.657689 8.040704 47 H 11.294682 11.236342 4.664059 12.665507 12.616462 48 H 9.813404 8.882825 4.639856 11.050936 10.217097 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126496 8.897546 0.000000 24 C 7.829239 2.544864 9.850676 0.000000 25 C 2.098493 7.726485 5.711973 7.948388 0.000000 26 C 8.877258 3.035534 11.155174 1.407115 9.067978 27 C 7.977277 3.786961 9.813478 1.406565 7.738711 28 C 9.904064 4.421827 12.262287 2.431996 9.878311 29 C 9.103149 4.971235 11.050351 2.432367 8.668780 30 C 10.013334 5.234324 12.222429 2.813036 9.702562 31 C 11.233131 6.642326 13.495418 4.244749 10.769626 32 H 4.989170 4.227659 4.857717 5.705385 6.083888 33 H 3.206483 3.878625 6.150668 4.666771 3.883867 34 H 2.655749 4.670659 5.116853 6.078346 4.152483 35 H 6.452474 4.889324 5.753956 4.937972 6.579965 36 H 6.207438 5.794682 4.346020 6.429292 6.650975 37 H 7.053862 4.629767 5.959649 5.384819 7.646226 38 H 3.704292 5.724645 5.156100 5.649563 3.172738 39 H 4.723210 7.343027 3.376873 7.483332 4.339575 40 H 5.104227 8.546832 2.165152 10.016717 6.404862 41 H 5.822757 9.490291 2.146821 9.898792 5.619306 42 H 1.080736 7.009640 5.209701 8.222030 3.157343 43 H 7.687302 1.079842 9.870393 2.952232 8.541925 44 H 3.143247 8.543552 6.314246 8.509138 1.081153 45 H 9.040935 2.737801 11.398064 2.167581 9.459042 46 H 7.373215 4.053385 8.911904 2.150086 7.028924 47 H 10.757215 5.080141 13.251023 3.414197 10.791357 48 H 9.418535 5.912395 11.202677 3.414756 8.755616 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831146 6.159716 8.101348 7.541881 8.419836 33 H 5.751493 4.969783 6.850387 6.206392 7.053701 34 H 7.111187 6.530267 8.327123 7.835477 8.654848 35 H 6.278451 4.732890 7.223804 5.923444 7.078358 36 H 7.726422 6.404397 8.791210 7.649948 8.764962 37 H 6.548022 5.585624 7.652527 6.843535 7.788480 38 H 6.978030 5.294838 7.828823 6.367268 7.569184 39 H 8.874047 7.086640 9.762547 8.163954 9.453051 40 H 11.187066 10.279555 12.426392 11.612936 12.629382 41 H 11.281851 9.556403 12.219912 10.639958 11.934466 42 H 9.202283 8.531696 10.309967 9.714270 10.550336 43 H 2.925392 4.330667 4.264608 5.333166 5.312872 44 H 9.625833 8.149156 10.322781 8.955400 10.020517 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370985 3.258469 0.000000 34 H 10.015307 2.626675 1.778357 0.000000 35 H 8.323597 3.063800 4.285346 4.772424 0.000000 36 H 10.048726 2.501088 4.735473 4.551941 1.775492 37 H 9.102890 2.479090 4.868258 4.902487 1.773788 38 H 8.734723 4.050845 2.617917 3.475170 3.509057 39 H 10.603436 4.332201 4.555524 4.593098 3.573691 40 H 13.989380 4.506360 6.160431 4.656750 6.460748 41 H 13.082463 5.818783 6.625670 6.125803 5.584094 42 H 11.816739 4.953046 3.588875 2.556544 6.884706 43 H 6.650391 5.160838 4.728053 5.461441 5.941631 44 H 10.988749 7.016918 4.780255 5.205038 7.180227 45 H 4.589536 6.864838 5.947591 7.128887 6.743514 46 H 4.604688 5.593557 4.493689 6.030674 3.873576 47 H 2.681454 8.978766 7.732727 9.162584 8.243632 48 H 2.681888 8.068784 6.699056 8.357928 6.136637 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195150 4.736503 2.437530 0.000000 40 H 4.958314 6.157149 6.085676 4.956938 0.000000 41 H 4.548887 6.314819 4.798240 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381977 4.737903 43 H 6.825421 5.583462 6.725472 8.406025 9.388547 44 H 7.341775 8.396520 3.699605 4.735686 7.230592 45 H 8.036295 6.761448 7.502211 9.376755 11.223394 46 H 5.574456 4.970775 4.392812 6.073535 9.528876 47 H 9.776782 8.567515 8.855686 10.818043 13.326417 48 H 7.894996 7.254334 6.452326 8.137865 11.955043 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360461 0.000000 45 H 11.717501 9.243684 2.261386 10.099138 0.000000 46 H 8.541870 7.991175 4.803778 7.415784 4.302298 47 H 13.269030 11.115858 4.711872 11.241971 2.453860 48 H 10.584766 10.118998 6.354706 8.923274 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377650792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2571 2091. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000573 -0.000002820 -0.000001965 2 9 0.000000405 -0.000002364 -0.000000597 3 9 -0.000000102 0.000000564 -0.000000116 4 8 -0.000000222 0.000001216 0.000000519 5 7 -0.000000387 -0.000001061 0.000002727 6 7 0.000000084 -0.000000136 -0.000001151 7 7 -0.000000307 0.000000383 0.000003366 8 7 -0.000000363 -0.000001378 0.000004769 9 7 -0.000000460 0.000002879 -0.000000019 10 6 -0.000000036 -0.000000152 0.000000061 11 6 0.000000224 -0.000000329 -0.000001467 12 6 0.000000050 -0.000001424 0.000001117 13 6 -0.000000008 0.000000118 0.000000015 14 6 0.000000215 0.000000883 -0.000002525 15 6 0.000000403 -0.000000773 -0.000001509 16 6 0.000000227 -0.000001028 -0.000000267 17 6 -0.000000211 0.000001442 0.000000340 18 6 0.000000263 -0.000000857 -0.000001493 19 6 0.000000089 -0.000000935 -0.000000410 20 6 -0.000000279 0.000001607 0.000000271 21 6 -0.000000131 -0.000001812 0.000003488 22 6 0.000000452 -0.000002149 -0.000001650 23 6 0.000000020 0.000000423 0.000000000 24 6 0.000000155 -0.000000029 -0.000001057 25 6 -0.000000643 -0.000000005 0.000004419 26 6 0.000000263 -0.000000668 -0.000001293 27 6 -0.000000119 0.000001415 -0.000000630 28 6 0.000000059 0.000000088 -0.000001050 29 6 -0.000000181 0.000002155 -0.000000325 30 6 -0.000000138 0.000001507 -0.000000561 31 6 -0.000000197 0.000002302 -0.000000299 32 1 0.000000404 -0.000001329 -0.000001819 33 1 0.000000051 -0.000001309 0.000001256 34 1 0.000000179 -0.000002343 0.000000838 35 1 0.000000018 0.000001795 -0.000002173 36 1 0.000000167 0.000001201 -0.000002569 37 1 0.000000372 0.000000579 -0.000003631 38 1 -0.000000372 0.000001343 0.000001552 39 1 -0.000000379 0.000002348 0.000000566 40 1 0.000000334 -0.000001848 -0.000000614 41 1 -0.000000406 0.000002644 0.000000504 42 1 0.000000038 -0.000002931 0.000003079 43 1 0.000000651 -0.000003026 -0.000001847 44 1 -0.000000780 0.000000861 0.000005389 45 1 0.000000458 -0.000001787 -0.000001616 46 1 -0.000000207 0.000001917 -0.000000475 47 1 0.000000212 -0.000000457 -0.000001148 48 1 -0.000000441 0.000003277 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001477 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 0.000000040 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 75 DE= -4.55D-13 DEPred=-1.16D-11 R= 3.91D-02 Trust test= 3.91D-02 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00092 0.00240 0.00342 0.00355 0.00527 Eigenvalues --- 0.00730 0.00968 0.01333 0.01454 0.01490 Eigenvalues --- 0.01744 0.01803 0.01898 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02120 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02187 0.02195 Eigenvalues --- 0.02202 0.02228 0.02235 0.02271 0.02396 Eigenvalues --- 0.02447 0.02553 0.02961 0.03774 0.04485 Eigenvalues --- 0.04788 0.04919 0.05381 0.05514 0.05595 Eigenvalues --- 0.05622 0.05841 0.05927 0.06563 0.07235 Eigenvalues --- 0.07967 0.08248 0.08304 0.09418 0.12603 Eigenvalues --- 0.13858 0.15075 0.15480 0.15973 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16024 Eigenvalues --- 0.16057 0.16083 0.16124 0.16238 0.17066 Eigenvalues --- 0.18112 0.18844 0.19597 0.20055 0.21979 Eigenvalues --- 0.22396 0.22729 0.23087 0.23872 0.23984 Eigenvalues --- 0.24079 0.24413 0.24890 0.24939 0.25010 Eigenvalues --- 0.25164 0.25466 0.25758 0.25939 0.26317 Eigenvalues --- 0.26751 0.28500 0.28660 0.29374 0.30659 Eigenvalues --- 0.31537 0.31832 0.32830 0.34431 0.34451 Eigenvalues --- 0.34558 0.34665 0.34739 0.34835 0.35039 Eigenvalues --- 0.35210 0.35436 0.35473 0.35497 0.35535 Eigenvalues --- 0.35625 0.35670 0.35702 0.36002 0.36081 Eigenvalues --- 0.36152 0.40842 0.41278 0.41583 0.41697 Eigenvalues --- 0.41935 0.42823 0.44129 0.44508 0.45106 Eigenvalues --- 0.45677 0.46146 0.46484 0.46812 0.47150 Eigenvalues --- 0.47203 0.48148 0.49361 0.49506 0.51024 Eigenvalues --- 0.51315 0.52918 0.53730 0.54982 0.59451 Eigenvalues --- 0.62087 0.64124 1.25490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.66574809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42564 0.57436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 0.00000 -0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 -0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 0.00000 0.00000 -0.00000 0.00000 2.62417 R46 2.04692 0.00000 -0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 0.00000 -0.00000 2.65804 R48 2.04921 0.00000 -0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 -0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 -0.00000 0.00000 2.10094 A4 1.90643 -0.00000 -0.00000 0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 0.00000 1.87051 A10 1.90413 0.00000 -0.00000 0.00000 0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A16 1.97917 -0.00000 -0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 0.00000 1.89591 A20 1.86936 0.00000 -0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 -0.00000 0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 -0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 -0.00000 0.00000 0.00000 1.89631 A25 1.94211 -0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 -0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 -0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 -0.00000 0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 -0.00000 0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 -0.00000 0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 -0.00000 0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 -0.00000 -0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 -0.00000 0.00000 2.05869 A44 2.09116 0.00000 -0.00000 0.00000 0.00000 2.09116 A45 1.99839 -0.00000 -0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 -0.00000 -0.00000 0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 -0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 -0.00000 0.00000 1.92953 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0.00000 -0.00000 2.07465 A74 2.09738 0.00000 -0.00000 0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 -0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 -0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 -0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 0.00000 0.00000 -0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 -0.00000 0.00000 0.00655 D2 3.11305 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 -0.00000 0.00000 -0.00000 -0.00348 D4 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79576 0.00000 -0.00000 0.00000 0.00000 -2.79576 D6 -0.71819 -0.00000 -0.00000 0.00000 0.00000 -0.71819 D7 1.40660 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3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 Item Value Threshold Converged? 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=-1.388894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785102 2.573013 2 9 0 -3.575942 -1.125948 1.748584 3 9 0 -7.051388 -1.125028 -1.411080 4 8 0 -0.882150 0.266436 -1.285304 5 7 0 -2.115588 2.064145 0.705492 6 7 0 1.549895 -1.023392 0.242608 7 7 0 -1.794344 2.768366 -0.416007 8 7 0 -3.442149 3.817350 0.726049 9 7 0 8.661455 1.011314 -1.651979 10 6 0 -1.571929 -0.220248 -0.149370 11 6 0 -0.893978 -1.578998 0.258531 12 6 0 -1.436423 0.809748 1.008310 13 6 0 -3.058004 -0.467620 -0.480733 14 6 0 -0.817067 -2.549938 -0.934182 15 6 0 0.478253 -1.405637 0.870544 16 6 0 -3.986880 -0.904009 0.469165 17 6 0 -3.548267 -0.266489 -1.777161 18 6 0 2.663828 -0.995033 1.065035 19 6 0 -5.327197 -1.132319 0.191437 20 6 0 -4.886037 -0.481845 -2.108330 21 6 0 -3.098635 2.706284 1.366347 22 6 0 2.423530 -1.376953 2.363747 23 6 0 -5.753536 -0.911339 -1.112611 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620981 3.804828 -0.356650 26 6 0 5.141467 -0.594458 1.261482 27 6 0 4.024920 -0.131219 -0.833874 28 6 0 6.350353 -0.188777 0.714244 29 6 0 5.229246 0.276399 -1.392258 30 6 0 6.403533 0.251205 -0.620686 31 6 0 7.648662 0.670282 -1.189750 32 1 0 -1.535274 -2.019415 1.026510 33 1 0 -0.376970 1.023145 1.163574 34 1 0 -1.864324 0.423988 1.932565 35 1 0 -0.165979 -2.147812 -1.711265 36 1 0 -1.809389 -2.719936 -1.358773 37 1 0 -0.415364 -3.512145 -0.605496 38 1 0 -1.066909 1.224721 -1.353734 39 1 0 -2.850962 0.060744 -2.538581 40 1 0 -6.007417 -1.468679 0.964117 41 1 0 -5.253124 -0.322714 -3.115596 42 1 0 -3.519728 2.338877 2.291379 43 1 0 3.112713 -1.438323 3.192794 44 1 0 -2.623619 4.572571 -1.117870 45 1 0 5.124522 -0.935511 2.290764 46 1 0 3.116997 -0.112122 -1.424293 47 1 0 7.255035 -0.211815 1.311682 48 1 0 5.267172 0.615156 -2.421818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668651 4.289490 6.325463 0.000000 5 N 5.155651 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814864 7 N 6.016607 4.798461 6.617038 2.801326 1.362676 8 N 7.243454 5.049720 6.482362 4.817482 2.198617 9 N 9.385264 12.879659 15.859238 9.579650 11.082003 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743190 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437269 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043805 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190744 5.932500 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657020 11.188021 5.226919 6.624418 25 C 7.160306 5.445780 6.711469 4.050451 2.100844 26 C 4.724800 8.747169 12.493590 6.596303 7.748686 27 C 4.999352 8.088985 11.135772 4.943810 6.700382 28 C 6.102536 10.023945 13.601478 7.517613 8.760587 29 C 6.319481 9.453191 12.360353 6.112340 7.844947 30 C 6.795676 10.348909 13.548197 7.315950 8.810274 31 C 8.223335 11.741038 14.810927 8.540899 10.043673 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341916 3.897981 7.469360 2.612435 2.077573 34 H 3.490570 2.316417 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967428 2.554004 5.232807 36 H 4.789700 3.913716 5.479509 3.127872 5.219422 37 H 3.803959 4.607047 7.098176 3.867519 5.975321 38 H 5.274531 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162560 6.238469 6.766763 44 H 8.093220 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719420 12.727621 7.093168 7.995637 46 H 4.932210 7.475990 10.218718 4.019428 6.054096 47 H 6.799630 10.878262 14.591817 8.554930 9.662093 48 H 7.142310 9.930981 12.481857 6.263181 8.147686 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674202 12.650142 0.000000 10 C 3.247226 3.008717 4.535006 10.416176 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586753 2.448054 3.626056 10.444372 1.555467 13 C 4.697322 3.474568 4.468205 11.870332 1.542534 14 C 3.052489 5.432120 7.084475 10.150869 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759617 12.967193 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781831 6.883250 4.474003 19 C 6.878146 5.297677 5.323386 14.271501 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064825 2.209483 1.327574 12.258994 3.632192 22 C 2.321093 6.534613 8.004314 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714886 8.607155 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695083 4.164699 26 C 3.757855 7.888474 9.665878 4.843251 6.870241 27 C 2.842628 6.515063 8.589627 4.844805 5.639255 28 C 4.895244 8.738321 10.580279 3.518583 7.969276 29 C 4.230824 7.516235 9.603055 3.519604 6.931624 30 C 5.091923 8.578064 10.557867 2.596063 8.003275 31 C 6.489617 9.704174 11.686762 1.164350 9.321734 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957922 2.747693 4.170651 9.466817 2.167435 34 H 4.075261 3.319155 3.931936 11.134897 2.198860 35 H 2.833049 5.338358 7.228897 9.375884 2.851616 36 H 4.089923 5.568706 7.053261 11.119657 2.787020 37 H 3.282592 6.432908 8.040892 10.195364 3.518846 38 H 3.801314 1.947134 4.085216 9.735274 1.947684 39 H 5.317697 3.599024 5.011926 11.585568 2.724557 40 H 7.604724 6.132477 5.880423 15.105302 4.740463 41 H 7.619025 5.367095 5.931104 14.054797 4.728656 42 H 6.418988 3.239036 2.154567 12.872208 4.037363 43 H 3.364248 7.402627 8.756321 7.762801 5.882146 44 H 7.112238 2.106055 2.154156 11.845705 5.001516 45 H 4.120755 8.301567 9.920982 5.643160 7.162982 46 H 2.462678 5.782311 7.942741 5.661710 4.860365 47 H 5.860904 9.682853 11.445824 3.501050 8.947069 48 H 4.858205 7.650137 9.798745 3.502963 7.255014 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638762 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591962 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730863 8.383478 6.644469 4.749359 27 C 5.242611 5.839977 7.099696 5.413419 4.136186 28 C 7.390583 7.856042 9.488039 7.724267 5.998894 29 C 6.607683 7.104811 8.370361 6.689987 5.524623 30 C 7.574717 8.026862 9.489835 7.751242 6.330706 31 C 8.951730 9.348245 10.790283 9.061109 7.743966 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022420 45 H 6.384856 6.909169 8.651811 6.950477 4.881174 46 H 4.590375 5.244143 6.256782 4.654033 3.728596 47 H 8.329750 8.756544 10.470766 8.698825 6.895258 48 H 7.068123 7.532717 8.616773 7.017753 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349850 6.855400 4.591490 5.043050 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279358 5.656804 5.155040 26 C 9.167895 9.211535 2.517488 10.536945 10.579184 27 C 8.153776 7.632905 2.490905 9.461267 9.008459 28 C 10.364845 10.207634 3.789930 11.727266 11.589188 29 C 9.476035 8.802705 3.773090 10.767130 10.168906 30 C 10.511089 10.032136 4.287209 11.839921 11.410734 31 C 11.858171 11.251391 5.718907 13.173077 12.621009 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823938 4.176735 5.126413 35 H 4.571718 3.870863 4.128505 5.593717 5.021160 36 H 3.373487 3.036139 5.372132 4.159165 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131286 4.441386 5.401918 43 H 7.622852 8.392991 2.219315 8.962917 9.643483 44 H 5.862601 4.970528 7.982505 6.447433 5.625538 45 H 9.291763 9.602753 2.749722 10.662286 10.943908 46 H 7.394413 6.676383 2.679860 8.657702 8.040719 47 H 11.294672 11.236337 4.664059 12.665498 12.616459 48 H 9.813416 8.882840 4.639856 11.050948 10.217111 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829236 2.544865 9.850677 0.000000 25 C 2.098493 7.726481 5.711971 7.948387 0.000000 26 C 8.877228 3.035534 11.155170 1.407115 9.067947 27 C 7.977308 3.786962 9.813485 1.406565 7.738747 28 C 9.904039 4.421827 12.262285 2.431996 9.878285 29 C 9.103178 4.971237 11.050359 2.432367 8.668815 30 C 10.013337 5.234325 12.222432 2.813037 9.702567 31 C 11.233135 6.642327 13.495421 4.244750 10.769633 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666768 3.883867 34 H 2.655749 4.670653 5.116852 6.078343 4.152483 35 H 6.452474 4.889326 5.753959 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384820 7.646226 38 H 3.704292 5.724643 5.156100 5.649564 3.172738 39 H 4.723207 7.343028 3.376873 7.483335 4.339572 40 H 5.104226 8.546827 2.165152 10.016716 6.404862 41 H 5.822754 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209698 8.222027 3.157344 43 H 7.687296 1.079842 9.870390 2.952233 8.541922 44 H 3.143247 8.543548 6.314244 8.509137 1.081153 45 H 9.040881 2.737800 11.398056 2.167582 9.458986 46 H 7.373274 4.053387 8.911917 2.150086 7.028994 47 H 10.757173 5.080140 13.251017 3.414197 10.791313 48 H 9.418585 5.912397 11.202689 3.414756 8.755677 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751467 4.969808 6.850367 6.206414 7.053701 34 H 7.111166 6.530286 8.327106 7.835494 8.654848 35 H 6.278464 4.732874 7.223814 5.923430 7.078357 36 H 7.726434 6.404384 8.791220 7.649936 8.764961 37 H 6.548043 5.585601 7.652542 6.843514 7.788478 38 H 6.978015 5.294861 7.828811 6.367289 7.569188 39 H 8.874045 7.086651 9.762547 8.163965 9.453056 40 H 11.187060 10.279561 12.426386 11.612942 12.629382 41 H 11.281851 9.556413 12.219913 10.639967 11.934471 42 H 9.202252 8.531724 10.309941 9.714297 10.550337 43 H 2.925391 4.330669 4.264608 5.333169 5.312874 44 H 9.625802 8.149195 10.322754 8.955439 10.020523 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370986 3.258470 0.000000 34 H 10.015308 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285345 4.772423 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102887 2.479090 4.868258 4.902487 1.773788 38 H 8.734728 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332201 4.555524 4.593097 3.573695 40 H 13.989381 4.506358 6.160430 4.656749 6.460750 41 H 13.082469 5.818783 6.625669 6.125802 5.584099 42 H 11.816743 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728049 5.461435 5.941632 44 H 10.988757 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864843 5.947546 7.128850 6.743538 46 H 4.604688 5.593553 4.493740 6.030710 3.873541 47 H 2.681454 8.978768 7.732695 9.162557 8.243649 48 H 2.681888 8.068780 6.699092 8.357956 6.136613 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737901 43 H 6.825421 5.583464 6.725471 8.406026 9.388541 44 H 7.341775 8.396520 3.699605 4.735683 7.230592 45 H 8.036318 6.761486 7.502185 9.376749 11.223383 46 H 5.574429 4.970730 4.392858 6.073554 9.528887 47 H 9.776798 8.567541 8.855667 10.818040 13.326408 48 H 7.894975 7.254299 6.452361 8.137881 11.955053 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.905000 4.173174 9.360458 0.000000 45 H 11.717498 9.243629 2.261382 10.099081 0.000000 46 H 8.541884 7.991229 4.803782 7.415856 4.302299 47 H 13.269028 11.115816 4.711872 11.241925 2.453860 48 H 10.584780 10.119045 6.354710 8.923341 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377418564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3153. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2319 1080. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000608 -0.000002681 -0.000001926 2 9 0.000000395 -0.000002374 -0.000000574 3 9 -0.000000046 0.000000572 -0.000000098 4 8 -0.000000234 0.000001258 0.000000504 5 7 -0.000000092 -0.000001121 0.000002559 6 7 0.000000203 -0.000000066 -0.000001233 7 7 -0.000000478 0.000000187 0.000003412 8 7 -0.000000402 -0.000001166 0.000004601 9 7 -0.000000357 0.000002920 -0.000000062 10 6 0.000000024 -0.000000047 0.000000113 11 6 0.000000232 -0.000000406 -0.000001467 12 6 0.000000008 -0.000001255 0.000001175 13 6 -0.000000005 0.000000095 0.000000042 14 6 0.000000192 0.000000883 -0.000002520 15 6 0.000000251 -0.000000890 -0.000001472 16 6 0.000000143 -0.000001048 -0.000000326 17 6 -0.000000254 0.000001428 0.000000293 18 6 0.000000297 -0.000000815 -0.000001301 19 6 0.000000164 -0.000000924 -0.000000366 20 6 -0.000000249 0.000001603 0.000000293 21 6 -0.000000150 -0.000001913 0.000003446 22 6 0.000000511 -0.000002220 -0.000001770 23 6 -0.000000049 0.000000422 -0.000000060 24 6 0.000000102 -0.000000028 -0.000001112 25 6 -0.000000605 0.000000029 0.000004604 26 6 0.000000247 -0.000000691 -0.000001284 27 6 -0.000000109 0.000001416 -0.000000595 28 6 0.000000131 0.000000050 -0.000000998 29 6 -0.000000290 0.000002177 -0.000000352 30 6 -0.000000131 0.000001497 -0.000000531 31 6 -0.000000274 0.000002278 -0.000000271 32 1 0.000000405 -0.000001325 -0.000001855 33 1 0.000000009 -0.000001321 0.000001253 34 1 0.000000213 -0.000002340 0.000000823 35 1 0.000000035 0.000001808 -0.000002195 36 1 0.000000151 0.000001207 -0.000002570 37 1 0.000000371 0.000000578 -0.000003618 38 1 -0.000000364 0.000001294 0.000001569 39 1 -0.000000379 0.000002339 0.000000575 40 1 0.000000325 -0.000001846 -0.000000621 41 1 -0.000000410 0.000002641 0.000000508 42 1 -0.000000013 -0.000002961 0.000003162 43 1 0.000000628 -0.000003035 -0.000001901 44 1 -0.000000776 0.000000830 0.000005404 45 1 0.000000444 -0.000001807 -0.000001635 46 1 -0.000000189 0.000001939 -0.000000462 47 1 0.000000203 -0.000000469 -0.000001171 48 1 -0.000000435 0.000003297 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005404 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 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 19 20 76 DE= -1.86D-11 DEPred=-1.39D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00241 0.00339 0.00386 0.00527 Eigenvalues --- 0.00729 0.00967 0.01330 0.01446 0.01485 Eigenvalues --- 0.01745 0.01803 0.01896 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02121 0.02130 Eigenvalues --- 0.02140 0.02151 0.02162 0.02186 0.02194 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02396 Eigenvalues --- 0.02447 0.02566 0.02957 0.03775 0.04604 Eigenvalues --- 0.04779 0.04910 0.05396 0.05514 0.05620 Eigenvalues --- 0.05666 0.05844 0.05920 0.06559 0.07248 Eigenvalues --- 0.07975 0.08227 0.08305 0.09417 0.12605 Eigenvalues --- 0.13864 0.15088 0.15500 0.15973 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16024 Eigenvalues --- 0.16055 0.16084 0.16124 0.16240 0.17069 Eigenvalues --- 0.18111 0.18867 0.19640 0.20198 0.21983 Eigenvalues --- 0.22401 0.22733 0.23052 0.23875 0.23987 Eigenvalues --- 0.24045 0.24416 0.24902 0.24941 0.25023 Eigenvalues --- 0.25160 0.25470 0.25759 0.25939 0.26324 Eigenvalues --- 0.26715 0.28496 0.28707 0.29430 0.30646 Eigenvalues --- 0.31525 0.31835 0.33078 0.34431 0.34467 Eigenvalues --- 0.34557 0.34677 0.34730 0.34843 0.35040 Eigenvalues --- 0.35213 0.35436 0.35468 0.35496 0.35535 Eigenvalues --- 0.35627 0.35674 0.35700 0.36011 0.36075 Eigenvalues --- 0.36201 0.40827 0.41244 0.41564 0.41741 Eigenvalues --- 0.41927 0.42863 0.44163 0.44560 0.45153 Eigenvalues --- 0.45663 0.46144 0.46469 0.46821 0.47158 Eigenvalues --- 0.47189 0.48147 0.49369 0.49486 0.50842 Eigenvalues --- 0.51257 0.52859 0.53740 0.54967 0.59467 Eigenvalues --- 0.62147 0.64104 1.25421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.10429250D-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: 0.71730 0.28270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 -0.00000 0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 -0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 -0.00000 0.00000 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-3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.714031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785101 2.573016 2 9 0 -3.575943 -1.125946 1.748585 3 9 0 -7.051387 -1.125029 -1.411080 4 8 0 -0.882149 0.266434 -1.285304 5 7 0 -2.115587 2.064145 0.705489 6 7 0 1.549895 -1.023392 0.242610 7 7 0 -1.794342 2.768365 -0.416011 8 7 0 -3.442148 3.817351 0.726043 9 7 0 8.661453 1.011318 -1.651979 10 6 0 -1.571929 -0.220249 -0.149369 11 6 0 -0.893978 -1.578998 0.258533 12 6 0 -1.436423 0.809749 1.008309 13 6 0 -3.058003 -0.467620 -0.480732 14 6 0 -0.817067 -2.549940 -0.934178 15 6 0 0.478253 -1.405637 0.870546 16 6 0 -3.986880 -0.904009 0.469166 17 6 0 -3.548266 -0.266492 -1.777161 18 6 0 2.663828 -0.995033 1.065037 19 6 0 -5.327198 -1.132319 0.191437 20 6 0 -4.886036 -0.481848 -2.108330 21 6 0 -3.098634 2.706286 1.366343 22 6 0 2.423531 -1.376952 2.363748 23 6 0 -5.753536 -0.911340 -1.112611 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620979 3.804828 -0.356655 26 6 0 5.141469 -0.594472 1.261478 27 6 0 4.024917 -0.131205 -0.833869 28 6 0 6.350355 -0.188790 0.714240 29 6 0 5.229242 0.276414 -1.392254 30 6 0 6.403532 0.251207 -0.620685 31 6 0 7.648660 0.670285 -1.189750 32 1 0 -1.535275 -2.019414 1.026513 33 1 0 -0.376970 1.023145 1.163573 34 1 0 -1.864324 0.423990 1.932564 35 1 0 -0.165980 -2.147815 -1.711262 36 1 0 -1.809389 -2.719938 -1.358769 37 1 0 -0.415364 -3.512146 -0.605491 38 1 0 -1.066908 1.224719 -1.353735 39 1 0 -2.850961 0.060740 -2.538581 40 1 0 -6.007418 -1.468677 0.964118 41 1 0 -5.253123 -0.322718 -3.115596 42 1 0 -3.519729 2.338881 2.291375 43 1 0 3.112714 -1.438320 3.192795 44 1 0 -2.623616 4.572570 -1.117876 45 1 0 5.124526 -0.935537 2.290756 46 1 0 3.116992 -0.112098 -1.424285 47 1 0 7.255039 -0.211838 1.311673 48 1 0 5.267166 0.615182 -2.421810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463824 0.000000 3 F 8.794691 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155653 3.660242 6.246025 2.952354 0.000000 6 N 2.575441 5.343472 8.759399 3.148493 4.814863 7 N 6.016608 4.798461 6.617039 2.801326 1.362676 8 N 7.243455 5.049721 6.482363 4.817481 2.198617 9 N 9.385264 12.879658 15.859236 9.579648 11.081999 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743191 2.978669 6.412849 2.421378 1.458244 13 C 5.064396 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267598 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686005 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043807 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190744 5.932501 23 C 7.535928 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657021 11.188020 5.226918 6.624417 25 C 7.160307 5.445780 6.711470 4.050451 2.100844 26 C 4.724800 8.747171 12.493590 6.596304 7.748692 27 C 4.999352 8.088983 11.135770 4.943805 6.700372 28 C 6.102536 10.023947 13.601479 7.517614 8.760592 29 C 6.319481 9.453188 12.360350 6.112335 7.844937 30 C 6.795676 10.348909 13.548196 7.315948 8.810271 31 C 8.223335 11.741038 14.810926 8.540898 10.043670 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341916 3.897981 7.469360 2.612435 2.077573 34 H 3.490572 2.316418 6.362786 3.368110 2.063723 35 H 4.398456 4.964132 6.967427 2.554004 5.232807 36 H 4.789699 3.913716 5.479508 3.127873 5.219423 37 H 3.803958 4.607047 7.098176 3.867519 5.975321 38 H 5.274532 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964484 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950936 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238468 6.766764 44 H 8.093221 6.449543 7.221756 4.647962 3.142443 45 H 4.454132 8.719425 12.727622 7.093172 7.995650 46 H 4.932210 7.475986 10.218715 4.019419 6.054078 47 H 6.799630 10.878266 14.591818 8.554933 9.662102 48 H 7.142310 9.930977 12.481853 6.263174 8.147671 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674197 12.650137 0.000000 10 C 3.247225 3.008717 4.535006 10.416175 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586753 2.448054 3.626056 10.444370 1.555467 13 C 4.697322 3.474569 4.468205 11.870330 1.542534 14 C 3.052489 5.432120 7.084475 10.150870 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367733 4.759617 12.967192 2.584977 17 C 5.535668 3.760230 4.791144 12.277040 2.560811 18 C 1.384932 6.019298 7.781831 6.883250 4.474003 19 C 6.878145 5.297678 5.323387 14.271500 3.879441 20 C 6.873238 4.794414 5.348046 13.637165 3.858662 21 C 6.064825 2.209483 1.327574 12.258990 3.632192 22 C 2.321093 6.534613 8.004315 7.793689 4.859776 23 C 7.428949 5.449835 5.575274 14.552644 4.346410 24 C 2.463842 6.714884 8.607154 5.409099 5.579325 25 C 6.408355 1.327067 1.358938 11.695077 4.164699 26 C 3.757855 7.888480 9.665886 4.843251 6.870243 27 C 2.842629 6.515051 8.589615 4.844805 5.639251 28 C 4.895244 8.738325 10.580284 3.518583 7.969278 29 C 4.230824 7.516223 9.603043 3.519604 6.931621 30 C 5.091923 8.578060 10.557863 2.596063 8.003273 31 C 6.489617 9.704169 11.686758 1.164350 9.321733 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957922 2.747693 4.170652 9.466814 2.167434 34 H 4.075261 3.319155 3.931936 11.134895 2.198860 35 H 2.833049 5.338358 7.228896 9.375884 2.851616 36 H 4.089923 5.568706 7.053261 11.119658 2.787020 37 H 3.282593 6.432908 8.040892 10.195366 3.518846 38 H 3.801313 1.947134 4.085215 9.735271 1.947684 39 H 5.317696 3.599025 5.011925 11.585566 2.724557 40 H 7.604724 6.132478 5.880424 15.105301 4.740463 41 H 7.619025 5.367096 5.931104 14.054795 4.728656 42 H 6.418988 3.239036 2.154567 12.872205 4.037363 43 H 3.364248 7.402626 8.756321 7.762801 5.882146 44 H 7.112237 2.106055 2.154156 11.845699 5.001516 45 H 4.120754 8.301579 9.920997 5.643160 7.162986 46 H 2.462679 5.782290 7.942720 5.661710 4.860358 47 H 5.860904 9.682862 11.445836 3.501050 8.947071 48 H 4.858206 7.650119 9.798725 3.502963 7.255009 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658442 4.951854 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859829 5.851423 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638763 6.242209 4.770084 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591962 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730868 8.383480 6.644466 4.749358 27 C 5.242611 5.839969 7.099693 5.413423 4.136186 28 C 7.390582 7.856046 9.488040 7.724264 5.998894 29 C 6.607683 7.104804 8.370358 6.689990 5.524623 30 C 7.574717 8.026860 9.489834 7.751243 6.330706 31 C 8.951730 9.348243 10.790282 9.061110 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563854 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677836 4.985586 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968226 5.524531 7.246711 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384855 6.909179 8.651814 6.950470 4.881173 46 H 4.590376 5.244130 6.256776 4.654041 3.728597 47 H 8.329749 8.756551 10.470769 8.698821 6.895258 48 H 7.068123 7.532707 8.616768 7.017759 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855401 4.591491 5.043050 22 C 6.701230 7.351368 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850348 1.474339 9.307499 9.221419 25 C 4.972003 4.410594 7.279358 5.656805 5.155040 26 C 9.167897 9.211536 2.517488 10.536947 10.579185 27 C 8.153773 7.632902 2.490905 9.461264 9.008456 28 C 10.364846 10.207635 3.789930 11.727267 11.589188 29 C 9.476033 8.802701 3.773090 10.767127 10.168903 30 C 10.511088 10.032135 4.287209 11.839920 11.410732 31 C 11.858170 11.251389 5.718907 13.173076 12.621007 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571718 3.870863 4.128504 5.593717 5.021160 36 H 3.373486 3.036139 5.372131 4.159164 3.877711 37 H 4.551153 4.660703 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978184 3.405497 1.083817 42 H 3.749001 4.831331 7.131287 4.441386 5.401917 43 H 7.622853 8.392991 2.219315 8.962918 9.643483 44 H 5.862602 4.970528 7.982504 6.447434 5.625538 45 H 9.291766 9.602755 2.749721 10.662289 10.943910 46 H 7.394408 6.676378 2.679860 8.657698 8.040715 47 H 11.294675 11.236338 4.664059 12.665500 12.616459 48 H 9.813412 8.882835 4.639856 11.050944 10.217107 21 22 23 24 25 21 C 0.000000 22 C 6.939882 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829236 2.544865 9.850676 0.000000 25 C 2.098493 7.726481 5.711972 7.948386 0.000000 26 C 8.877235 3.035534 11.155171 1.407115 9.067954 27 C 7.977297 3.786962 9.813483 1.406565 7.738735 28 C 9.904044 4.421827 12.262285 2.431996 9.878290 29 C 9.103168 4.971236 11.050357 2.432367 8.668803 30 C 10.013334 5.234325 12.222431 2.813037 9.702563 31 C 11.233132 6.642327 13.495420 4.244750 10.769628 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878620 6.150667 4.666768 3.883867 34 H 2.655749 4.670654 5.116852 6.078343 4.152483 35 H 6.452473 4.889326 5.753959 4.937973 6.579965 36 H 6.207439 5.794683 4.346023 6.429293 6.650976 37 H 7.053862 4.629769 5.959651 5.384820 7.646226 38 H 3.704292 5.724643 5.156100 5.649563 3.172738 39 H 4.723207 7.343027 3.376873 7.483334 4.339572 40 H 5.104226 8.546828 2.165152 10.016716 6.404863 41 H 5.822754 9.490291 2.146821 9.898794 5.619303 42 H 1.080737 7.009635 5.209698 8.222027 3.157344 43 H 7.687297 1.079842 9.870391 2.952233 8.541922 44 H 3.143247 8.543548 6.314245 8.509135 1.081153 45 H 9.040895 2.737801 11.398059 2.167582 9.459001 46 H 7.373256 4.053386 8.911913 2.150086 7.028972 47 H 10.757184 5.080141 13.251019 3.414197 10.791323 48 H 9.418568 5.912396 11.202685 3.414756 8.755657 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159714 8.101349 7.541880 8.419836 33 H 5.751473 4.969800 6.850371 6.206406 7.053700 34 H 7.111171 6.530279 8.327110 7.835488 8.654847 35 H 6.278461 4.732879 7.223812 5.923434 7.078358 36 H 7.726431 6.404388 8.791217 7.649940 8.764961 37 H 6.548037 5.585608 7.652538 6.843520 7.788479 38 H 6.978018 5.294853 7.828813 6.367282 7.569185 39 H 8.874046 7.086648 9.762547 8.163961 9.453055 40 H 11.187061 10.279559 12.426387 11.612939 12.629382 41 H 11.281851 9.556410 12.219913 10.639964 11.934470 42 H 9.202260 8.531714 10.309948 9.714287 10.550335 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625809 8.149181 10.322759 8.955425 10.020518 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370984 3.258469 0.000000 34 H 10.015307 2.626676 1.778357 0.000000 35 H 8.323596 3.063800 4.285345 4.772423 0.000000 36 H 10.048725 2.501088 4.735473 4.551942 1.775492 37 H 9.102888 2.479090 4.868258 4.902487 1.773788 38 H 8.734725 4.050846 2.617917 3.475169 3.509057 39 H 10.603440 4.332201 4.555524 4.593097 3.573695 40 H 13.989381 4.506359 6.160430 4.656749 6.460750 41 H 13.082467 5.818784 6.625670 6.125802 5.584099 42 H 11.816740 4.953046 3.588875 2.556544 6.884706 43 H 6.650393 5.160837 4.728049 5.461436 5.941632 44 H 10.988751 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864842 5.947558 7.128860 6.743532 46 H 4.604688 5.593554 4.493724 6.030699 3.873551 47 H 2.681454 8.978768 7.732703 9.162563 8.243644 48 H 2.681888 8.068781 6.699080 8.357947 6.136620 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737901 43 H 6.825421 5.583464 6.725471 8.406026 9.388542 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036312 6.761476 7.502192 9.376751 11.223386 46 H 5.574437 4.970743 4.392843 6.073548 9.528884 47 H 9.776794 8.567534 8.855671 10.818040 13.326410 48 H 7.894981 7.254309 6.452349 8.137876 11.955050 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685642 0.000000 44 H 5.905000 4.173174 9.360458 0.000000 45 H 11.717499 9.243644 2.261384 10.099095 0.000000 46 H 8.541880 7.991213 4.803781 7.415833 4.302299 47 H 13.269029 11.115827 4.711872 11.241935 2.453860 48 H 10.584775 10.119030 6.354709 8.923318 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377811627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 -0.000002650 -0.000001968 2 9 0.000000413 -0.000002380 -0.000000546 3 9 -0.000000031 0.000000574 -0.000000093 4 8 -0.000000247 0.000001283 0.000000496 5 7 0.000000050 -0.000001100 0.000002360 6 7 0.000000290 -0.000000012 -0.000001349 7 7 -0.000000576 0.000000088 0.000003606 8 7 -0.000000462 -0.000000979 0.000004499 9 7 -0.000000225 0.000002962 -0.000000120 10 6 0.000000029 -0.000000014 0.000000138 11 6 0.000000219 -0.000000395 -0.000001505 12 6 -0.000000060 -0.000001144 0.000001179 13 6 0.000000013 0.000000082 0.000000047 14 6 0.000000185 0.000000864 -0.000002522 15 6 0.000000095 -0.000000962 -0.000001344 16 6 0.000000105 -0.000001050 -0.000000368 17 6 -0.000000271 0.000001427 0.000000281 18 6 0.000000376 -0.000000851 -0.000001085 19 6 0.000000167 -0.000000923 -0.000000378 20 6 -0.000000259 0.000001599 0.000000312 21 6 -0.000000060 -0.000002066 0.000003465 22 6 0.000000485 -0.000002218 -0.000001828 23 6 -0.000000038 0.000000427 -0.000000063 24 6 0.000000056 -0.000000022 -0.000001154 25 6 -0.000000568 -0.000000022 0.000004616 26 6 0.000000299 -0.000000667 -0.000001281 27 6 -0.000000049 0.000001421 -0.000000629 28 6 0.000000165 0.000000128 -0.000001162 29 6 -0.000000150 0.000002157 -0.000000274 30 6 -0.000000006 0.000001535 -0.000000577 31 6 -0.000000702 0.000002135 -0.000000080 32 1 0.000000405 -0.000001327 -0.000001851 33 1 -0.000000002 -0.000001336 0.000001253 34 1 0.000000219 -0.000002349 0.000000825 35 1 0.000000044 0.000001816 -0.000002204 36 1 0.000000145 0.000001208 -0.000002572 37 1 0.000000373 0.000000573 -0.000003615 38 1 -0.000000353 0.000001285 0.000001562 39 1 -0.000000380 0.000002338 0.000000577 40 1 0.000000328 -0.000001846 -0.000000622 41 1 -0.000000405 0.000002643 0.000000513 42 1 -0.000000055 -0.000002972 0.000003229 43 1 0.000000595 -0.000003034 -0.000001944 44 1 -0.000000783 0.000000840 0.000005405 45 1 0.000000432 -0.000001790 -0.000001614 46 1 -0.000000196 0.000001918 -0.000000475 47 1 0.000000152 -0.000000454 -0.000001167 48 1 -0.000000450 0.000003262 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005405 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000048 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 77 DE= -3.59D-11 DEPred=-1.71D-12 R= 2.10D+01 Trust test= 2.10D+01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00239 0.00342 0.00356 0.00535 Eigenvalues --- 0.00731 0.00968 0.01333 0.01455 0.01492 Eigenvalues --- 0.01745 0.01805 0.01904 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02115 0.02121 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02196 Eigenvalues --- 0.02202 0.02228 0.02235 0.02271 0.02397 Eigenvalues --- 0.02447 0.02555 0.02961 0.03776 0.04505 Eigenvalues --- 0.04786 0.04918 0.05392 0.05515 0.05619 Eigenvalues --- 0.05644 0.05838 0.05943 0.06563 0.07246 Eigenvalues --- 0.07964 0.08237 0.08305 0.09421 0.12620 Eigenvalues --- 0.13843 0.15083 0.15530 0.15975 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16024 Eigenvalues --- 0.16060 0.16083 0.16126 0.16239 0.17085 Eigenvalues --- 0.18110 0.18858 0.19592 0.20061 0.21984 Eigenvalues --- 0.22397 0.22730 0.23082 0.23867 0.23985 Eigenvalues --- 0.24041 0.24411 0.24908 0.24953 0.25055 Eigenvalues --- 0.25160 0.25474 0.25763 0.25938 0.26334 Eigenvalues --- 0.26736 0.28507 0.28696 0.29411 0.30614 Eigenvalues --- 0.31487 0.31832 0.32853 0.34422 0.34431 Eigenvalues --- 0.34557 0.34661 0.34731 0.34824 0.35037 Eigenvalues --- 0.35219 0.35436 0.35473 0.35499 0.35535 Eigenvalues --- 0.35626 0.35673 0.35698 0.36030 0.36073 Eigenvalues --- 0.36173 0.40779 0.41269 0.41590 0.41780 Eigenvalues --- 0.41937 0.42909 0.44200 0.44583 0.45118 Eigenvalues --- 0.45655 0.46148 0.46496 0.46851 0.47152 Eigenvalues --- 0.47201 0.48134 0.49327 0.49423 0.50686 Eigenvalues --- 0.51222 0.52861 0.53828 0.54955 0.59393 Eigenvalues --- 0.61910 0.64218 1.25357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.16121684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.29887 0.70113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 -0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 -0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 -0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 -0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 0.00000 2.05812 R24 2.64261 0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 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1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 -0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 0.00000 2.19734 A39 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 0.00000 -0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 -0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 0.00000 2.05869 A44 2.09116 0.00000 -0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 0.00000 -0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 -0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 -0.00000 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0.00000 0.00000 -0.71819 D7 1.40660 0.00000 -0.00000 0.00000 0.00000 1.40660 D8 3.12175 0.00000 0.00000 -0.00000 -0.00000 3.12175 D9 -0.00180 0.00000 0.00000 -0.00000 0.00000 -0.00180 D10 -0.98966 0.00000 0.00000 -0.00000 0.00000 -0.98966 D11 1.10063 -0.00000 0.00000 -0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 -0.00000 0.00000 -3.12612 D13 2.12956 0.00000 0.00000 -0.00000 0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 -0.00000 0.00000 -2.06334 D15 -0.00690 0.00000 0.00000 -0.00000 0.00000 -0.00690 D16 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D17 -3.13847 0.00000 -0.00000 0.00000 0.00000 -3.13847 D18 -3.12414 -0.00000 -0.00000 0.00000 0.00000 -3.12414 D19 0.02357 -0.00000 -0.00000 0.00000 0.00000 0.02357 D20 -0.00768 -0.00000 -0.00000 -0.00000 -0.00000 -0.00768 D21 -3.11203 -0.00000 -0.00000 0.00000 -0.00000 -3.11203 D22 0.00500 0.00000 0.00000 0.00000 0.00000 0.00500 D23 -3.13435 0.00000 -0.00000 0.00000 -0.00000 -3.13435 D24 0.00611 -0.00000 -0.00000 0.00000 0.00000 0.00611 D25 -3.13996 -0.00000 -0.00000 0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 -0.00000 0.00000 0.00625 D27 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D28 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D29 3.13830 0.00000 -0.00000 0.00000 0.00000 3.13830 D30 -0.92236 -0.00000 0.00000 -0.00000 -0.00000 -0.92236 D31 1.25291 0.00000 0.00000 -0.00000 -0.00000 1.25291 D32 -2.98310 -0.00000 0.00000 -0.00000 -0.00000 -2.98310 D33 -2.99005 -0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 0.00000 0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 -0.00000 0.00000 -0.00000 -0.00000 1.23240 D36 1.17194 -0.00000 0.00000 -0.00000 -0.00000 1.17194 D37 -2.93598 0.00000 0.00000 -0.00000 -0.00000 -2.93598 D38 -0.88880 -0.00000 0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 -0.00000 0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03654 -0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08646 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D80 -3.13957 -0.00000 0.00000 -0.00000 0.00000 -3.13957 D81 -0.00105 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D82 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 0.00000 -0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D86 -3.13864 -0.00000 -0.00000 -0.00000 -0.00000 -3.13864 D87 3.13922 0.00000 0.00000 -0.00000 0.00000 3.13922 D88 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D89 -3.07696 -0.00000 -0.00001 -0.00000 -0.00001 -3.07697 D90 0.06528 -0.00000 -0.00001 0.00000 -0.00001 0.06528 D91 0.06717 -0.00000 -0.00001 -0.00000 -0.00001 0.06716 D92 -3.07377 -0.00000 -0.00001 0.00000 -0.00001 -3.07378 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D95 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 -0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D100 3.13825 0.00000 -0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 -0.00000 0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 -0.00000 0.00000 -0.00000 0.00816 D103 0.00268 0.00000 -0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 -0.00000 -0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 -0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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=-3.454043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785102 2.573015 2 9 0 -3.575943 -1.125948 1.748584 3 9 0 -7.051387 -1.125029 -1.411082 4 8 0 -0.882149 0.266435 -1.285303 5 7 0 -2.115588 2.064145 0.705492 6 7 0 1.549895 -1.023392 0.242609 7 7 0 -1.794342 2.768365 -0.416007 8 7 0 -3.442149 3.817351 0.726046 9 7 0 8.661454 1.011316 -1.651980 10 6 0 -1.571929 -0.220248 -0.149369 11 6 0 -0.893978 -1.578998 0.258532 12 6 0 -1.436423 0.809748 1.008310 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817067 -2.549939 -0.934180 15 6 0 0.478253 -1.405637 0.870545 16 6 0 -3.986880 -0.904010 0.469165 17 6 0 -3.548266 -0.266490 -1.777161 18 6 0 2.663828 -0.995033 1.065036 19 6 0 -5.327198 -1.132320 0.191436 20 6 0 -4.886036 -0.481846 -2.108330 21 6 0 -3.098635 2.706285 1.366346 22 6 0 2.423531 -1.376952 2.363748 23 6 0 -5.753536 -0.911340 -1.112612 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620979 3.804828 -0.356651 26 6 0 5.141467 -0.594462 1.261481 27 6 0 4.024919 -0.131215 -0.833873 28 6 0 6.350353 -0.188781 0.714242 29 6 0 5.229244 0.276403 -1.392257 30 6 0 6.403532 0.251206 -0.620686 31 6 0 7.648660 0.670283 -1.189751 32 1 0 -1.535274 -2.019415 1.026512 33 1 0 -0.376971 1.023145 1.163575 34 1 0 -1.864325 0.423989 1.932565 35 1 0 -0.165980 -2.147812 -1.711264 36 1 0 -1.809389 -2.719936 -1.358771 37 1 0 -0.415364 -3.512145 -0.605494 38 1 0 -1.066908 1.224721 -1.353733 39 1 0 -2.850961 0.060743 -2.538580 40 1 0 -6.007418 -1.468680 0.964116 41 1 0 -5.253122 -0.322715 -3.115596 42 1 0 -3.519730 2.338879 2.291377 43 1 0 3.112714 -1.438322 3.192794 44 1 0 -2.623616 4.572571 -1.117872 45 1 0 5.124523 -0.935519 2.290761 46 1 0 3.116995 -0.112115 -1.424291 47 1 0 7.255036 -0.211822 1.311678 48 1 0 5.267170 0.615164 -2.421816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463824 0.000000 3 F 8.794691 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155652 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343472 8.759399 3.148493 4.814864 7 N 6.016607 4.798462 6.617039 2.801326 1.362676 8 N 7.243455 5.049722 6.482364 4.817481 2.198617 9 N 9.385264 12.879659 15.859236 9.579648 11.082001 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743191 2.978670 6.412849 2.421378 1.458243 13 C 5.064396 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412842 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267599 1.361999 3.602135 3.753326 3.516750 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026637 4.437268 5.686005 19 C 6.570212 2.343426 2.353921 4.888326 4.560272 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043807 3.880714 6.165818 4.230475 1.347388 22 C 1.724365 6.036151 10.202297 5.190743 5.932500 23 C 7.535928 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657021 11.188020 5.226918 6.624417 25 C 7.160306 5.445782 6.711470 4.050450 2.100844 26 C 4.724800 8.747171 12.493590 6.596303 7.748688 27 C 4.999352 8.088985 11.135770 4.943807 6.700379 28 C 6.102536 10.023947 13.601478 7.517612 8.760589 29 C 6.319481 9.453190 12.360351 6.112338 7.844943 30 C 6.795676 10.348910 13.548196 7.315949 8.810273 31 C 8.223335 11.741039 14.810926 8.540898 10.043672 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341915 3.897981 7.469360 2.612435 2.077573 34 H 3.490572 2.316418 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967426 2.554003 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219423 37 H 3.803959 4.607047 7.098176 3.867519 5.975321 38 H 5.274531 4.630905 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964484 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950936 3.507537 6.178953 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238468 6.766763 44 H 8.093220 6.449544 7.221757 4.647961 3.142443 45 H 4.454133 8.719423 12.727622 7.093169 7.995641 46 H 4.932210 7.475989 10.218716 4.019424 6.054090 47 H 6.799630 10.878264 14.591817 8.554930 9.662095 48 H 7.142310 9.930979 12.481854 6.263178 8.147681 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674199 12.650140 0.000000 10 C 3.247225 3.008716 4.535006 10.416176 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444372 1.555467 13 C 4.697322 3.474569 4.468205 11.870331 1.542534 14 C 3.052489 5.432120 7.084475 10.150869 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759619 12.967193 2.584977 17 C 5.535668 3.760230 4.791144 12.277040 2.560811 18 C 1.384932 6.019297 7.781832 6.883250 4.474003 19 C 6.878146 5.297679 5.323388 14.271500 3.879441 20 C 6.873238 4.794414 5.348046 13.637165 3.858662 21 C 6.064826 2.209483 1.327574 12.258993 3.632192 22 C 2.321093 6.534612 8.004314 7.793689 4.859775 23 C 7.428949 5.449835 5.575275 14.552644 4.346410 24 C 2.463842 6.714884 8.607155 5.409099 5.579326 25 C 6.408355 1.327067 1.358938 11.695079 4.164698 26 C 3.757855 7.888475 9.665881 4.843251 6.870242 27 C 2.842628 6.515058 8.589623 4.844805 5.639253 28 C 4.895244 8.738320 10.580280 3.518583 7.969277 29 C 4.230824 7.516230 9.603051 3.519604 6.931623 30 C 5.091922 8.578061 10.557865 2.596063 8.003274 31 C 6.489617 9.704171 11.686760 1.164350 9.321733 32 H 3.335391 5.007077 6.147706 10.969636 2.149660 33 H 2.957923 2.747693 4.170652 9.466817 2.167434 34 H 4.075262 3.319155 3.931936 11.134897 2.198860 35 H 2.833049 5.338357 7.228896 9.375883 2.851616 36 H 4.089923 5.568706 7.053261 11.119657 2.787020 37 H 3.282592 6.432908 8.040892 10.195364 3.518846 38 H 3.801313 1.947134 4.085215 9.735272 1.947685 39 H 5.317697 3.599024 5.011925 11.585566 2.724557 40 H 7.604724 6.132479 5.880426 15.105301 4.740463 41 H 7.619025 5.367096 5.931103 14.054794 4.728656 42 H 6.418989 3.239036 2.154567 12.872207 4.037363 43 H 3.364248 7.402626 8.756321 7.762801 5.882146 44 H 7.112237 2.106055 2.154156 11.845700 5.001516 45 H 4.120755 8.301570 9.920987 5.643160 7.162983 46 H 2.462678 5.782304 7.942734 5.661710 4.860363 47 H 5.860904 9.682854 11.445827 3.501049 8.947069 48 H 4.858205 7.650130 9.798738 3.502963 7.255012 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400549 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638762 6.242209 4.770084 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591963 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196920 6.730866 8.383479 6.644468 4.749359 27 C 5.242611 5.839975 7.099695 5.413420 4.136186 28 C 7.390583 7.856044 9.488039 7.724266 5.998894 29 C 6.607683 7.104809 8.370360 6.689987 5.524623 30 C 7.574717 8.026862 9.489834 7.751242 6.330706 31 C 8.951730 9.348244 10.790282 9.061109 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213938 3.563854 1.090633 2.762535 36 H 2.180685 4.266246 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135834 2.885250 3.971677 6.450515 5.658978 43 H 4.968225 5.524531 7.246711 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384856 6.909172 8.651812 6.950475 4.881174 46 H 4.590375 5.244140 6.256780 4.654035 3.728596 47 H 8.329749 8.756547 10.470767 8.698823 6.895258 48 H 7.068122 7.532715 8.616770 7.017754 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053110 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850348 1.474339 9.307500 9.221419 25 C 4.972003 4.410594 7.279358 5.656806 5.155040 26 C 9.167896 9.211535 2.517488 10.536946 10.579184 27 C 8.153775 7.632904 2.490905 9.461266 9.008457 28 C 10.364845 10.207634 3.789930 11.727267 11.589187 29 C 9.476034 8.802703 3.773090 10.767128 10.168904 30 C 10.511088 10.032135 4.287209 11.839920 11.410732 31 C 11.858171 11.251389 5.718907 13.173077 12.621007 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021159 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441387 5.401917 43 H 7.622853 8.392991 2.219315 8.962918 9.643483 44 H 5.862603 4.970528 7.982504 6.447435 5.625539 45 H 9.291764 9.602753 2.749721 10.662287 10.943908 46 H 7.394411 6.676380 2.679860 8.657701 8.040716 47 H 11.294673 11.236336 4.664059 12.665499 12.616458 48 H 9.813414 8.882837 4.639856 11.050946 10.217108 21 22 23 24 25 21 C 0.000000 22 C 6.939881 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829236 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711973 7.948386 0.000000 26 C 8.877230 3.035534 11.155170 1.407115 9.067948 27 C 7.977305 3.786962 9.813484 1.406565 7.738742 28 C 9.904041 4.421827 12.262285 2.431996 9.878286 29 C 9.103175 4.971236 11.050358 2.432367 8.668810 30 C 10.013336 5.234325 12.222431 2.813037 9.702564 31 C 11.233134 6.642327 13.495420 4.244750 10.769629 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878620 6.150667 4.666769 3.883867 34 H 2.655749 4.670655 5.116851 6.078344 4.152483 35 H 6.452473 4.889326 5.753958 4.937973 6.579964 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629769 5.959651 5.384819 7.646225 38 H 3.704292 5.724643 5.156101 5.649563 3.172737 39 H 4.723207 7.343027 3.376873 7.483334 4.339571 40 H 5.104228 8.546828 2.165152 10.016716 6.404864 41 H 5.822754 9.490291 2.146821 9.898794 5.619303 42 H 1.080737 7.009635 5.209698 8.222028 3.157344 43 H 7.687297 1.079842 9.870391 2.952233 8.541921 44 H 3.143247 8.543547 6.314246 8.509135 1.081153 45 H 9.040886 2.737801 11.398057 2.167582 9.458990 46 H 7.373268 4.053386 8.911915 2.150086 7.028986 47 H 10.757177 5.080141 13.251017 3.414197 10.791315 48 H 9.418580 5.912396 11.202686 3.414756 8.755669 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751469 4.969807 6.850369 6.206412 7.053702 34 H 7.111169 6.530285 8.327109 7.835493 8.654849 35 H 6.278463 4.732875 7.223813 5.923430 7.078357 36 H 7.726433 6.404385 8.791219 7.649937 8.764961 37 H 6.548041 5.585602 7.652541 6.843515 7.788478 38 H 6.978015 5.294858 7.828811 6.367286 7.569186 39 H 8.874045 7.086649 9.762546 8.163963 9.453055 40 H 11.187061 10.279560 12.426387 11.612941 12.629382 41 H 11.281850 9.556410 12.219912 10.639965 11.934469 42 H 9.202256 8.531722 10.309945 9.714295 10.550338 43 H 2.925391 4.330669 4.264608 5.333168 5.312874 44 H 9.625802 8.149189 10.322753 8.955432 10.020519 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370987 3.258469 0.000000 34 H 10.015309 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285345 4.772424 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102887 2.479090 4.868258 4.902487 1.773788 38 H 8.734725 4.050846 2.617917 3.475170 3.509057 39 H 10.603439 4.332202 4.555524 4.593097 3.573695 40 H 13.989381 4.506359 6.160430 4.656749 6.460749 41 H 13.082466 5.818784 6.625670 6.125802 5.584098 42 H 11.816743 4.953047 3.588875 2.556544 6.884706 43 H 6.650393 5.160837 4.728049 5.461437 5.941632 44 H 10.988753 7.016919 4.780256 5.205038 7.180226 45 H 4.589535 6.864843 5.947550 7.128855 6.743536 46 H 4.604687 5.593553 4.493736 6.030708 3.873543 47 H 2.681454 8.978768 7.732698 9.162560 8.243647 48 H 2.681888 8.068780 6.699090 8.357954 6.136614 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825421 5.583464 6.725470 8.406026 9.388543 44 H 7.341775 8.396520 3.699604 4.735682 7.230595 45 H 8.036316 6.761483 7.502187 9.376749 11.223385 46 H 5.574431 4.970733 4.392853 6.073551 9.528886 47 H 9.776796 8.567539 8.855667 10.818039 13.326409 48 H 7.894976 7.254301 6.452356 8.137878 11.955052 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685643 0.000000 44 H 5.905000 4.173174 9.360457 0.000000 45 H 11.717498 9.243635 2.261383 10.099084 0.000000 46 H 8.541881 7.991225 4.803781 7.415847 4.302299 47 H 13.269028 11.115821 4.711872 11.241926 2.453860 48 H 10.584776 10.119041 6.354710 8.923331 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377404715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1319 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1428 444. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000002695 -0.000001908 2 9 0.000000387 -0.000002362 -0.000000626 3 9 -0.000000085 0.000000566 -0.000000109 4 8 -0.000000232 0.000001232 0.000000515 5 7 -0.000000316 -0.000000974 0.000002722 6 7 0.000000083 -0.000000095 -0.000001174 7 7 -0.000000347 0.000000230 0.000003184 8 7 -0.000000369 -0.000001404 0.000004793 9 7 -0.000000462 0.000002883 -0.000000013 10 6 -0.000000010 -0.000000094 0.000000060 11 6 0.000000246 -0.000000409 -0.000001454 12 6 0.000000058 -0.000001359 0.000001170 13 6 -0.000000034 0.000000111 0.000000028 14 6 0.000000200 0.000000890 -0.000002534 15 6 0.000000422 -0.000000853 -0.000001533 16 6 0.000000216 -0.000001039 -0.000000275 17 6 -0.000000204 0.000001427 0.000000345 18 6 0.000000212 -0.000000784 -0.000001488 19 6 0.000000170 -0.000000929 -0.000000339 20 6 -0.000000243 0.000001612 0.000000264 21 6 -0.000000252 -0.000001838 0.000003504 22 6 0.000000511 -0.000002251 -0.000001669 23 6 -0.000000054 0.000000421 -0.000000058 24 6 0.000000175 -0.000000026 -0.000001046 25 6 -0.000000573 0.000000043 0.000004560 26 6 0.000000233 -0.000000697 -0.000001264 27 6 -0.000000142 0.000001413 -0.000000627 28 6 0.000000087 0.000000032 -0.000000944 29 6 -0.000000281 0.000002182 -0.000000384 30 6 -0.000000178 0.000001492 -0.000000535 31 6 -0.000000069 0.000002346 -0.000000365 32 1 0.000000402 -0.000001320 -0.000001852 33 1 0.000000035 -0.000001303 0.000001259 34 1 0.000000201 -0.000002341 0.000000821 35 1 0.000000020 0.000001799 -0.000002172 36 1 0.000000161 0.000001209 -0.000002563 37 1 0.000000364 0.000000590 -0.000003619 38 1 -0.000000369 0.000001317 0.000001578 39 1 -0.000000380 0.000002338 0.000000572 40 1 0.000000319 -0.000001848 -0.000000619 41 1 -0.000000418 0.000002642 0.000000497 42 1 0.000000044 -0.000002921 0.000003047 43 1 0.000000665 -0.000003039 -0.000001856 44 1 -0.000000768 0.000000842 0.000005382 45 1 0.000000442 -0.000001800 -0.000001649 46 1 -0.000000202 0.000001933 -0.000000464 47 1 0.000000229 -0.000000465 -0.000001159 48 1 -0.000000434 0.000003297 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005382 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000025 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 DE= -2.23D-11 DEPred=-3.45D-12 R= 6.45D+00 Trust test= 6.45D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00241 0.00336 0.00375 0.00526 Eigenvalues --- 0.00729 0.00967 0.01329 0.01448 0.01486 Eigenvalues --- 0.01745 0.01807 0.01898 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02121 0.02130 Eigenvalues --- 0.02140 0.02151 0.02162 0.02186 0.02194 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02396 Eigenvalues --- 0.02447 0.02564 0.02958 0.03776 0.04588 Eigenvalues --- 0.04783 0.04913 0.05389 0.05513 0.05618 Eigenvalues --- 0.05644 0.05844 0.05935 0.06557 0.07250 Eigenvalues --- 0.07977 0.08226 0.08305 0.09416 0.12613 Eigenvalues --- 0.13862 0.15077 0.15508 0.15971 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16025 Eigenvalues --- 0.16055 0.16083 0.16124 0.16241 0.17066 Eigenvalues --- 0.18109 0.18872 0.19641 0.20172 0.21982 Eigenvalues --- 0.22401 0.22729 0.23067 0.23872 0.23987 Eigenvalues --- 0.24072 0.24413 0.24884 0.24938 0.25011 Eigenvalues --- 0.25168 0.25474 0.25760 0.25937 0.26315 Eigenvalues --- 0.26715 0.28505 0.28732 0.29448 0.30675 Eigenvalues --- 0.31554 0.31837 0.33059 0.34430 0.34471 Eigenvalues --- 0.34557 0.34673 0.34734 0.34854 0.35036 Eigenvalues --- 0.35209 0.35436 0.35470 0.35495 0.35535 Eigenvalues --- 0.35626 0.35673 0.35702 0.36005 0.36086 Eigenvalues --- 0.36171 0.40867 0.41251 0.41603 0.41745 Eigenvalues --- 0.41930 0.42851 0.44164 0.44546 0.45148 Eigenvalues --- 0.45664 0.46143 0.46455 0.46813 0.47154 Eigenvalues --- 0.47197 0.48146 0.49373 0.49470 0.51024 Eigenvalues --- 0.51306 0.52876 0.53748 0.54999 0.59568 Eigenvalues --- 0.62110 0.64098 1.25505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.58385858D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.54934672D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 -0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 -0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 -0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 -0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.917309D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785100 2.573016 2 9 0 -3.575943 -1.125944 1.748586 3 9 0 -7.051387 -1.125031 -1.411080 4 8 0 -0.882149 0.266433 -1.285304 5 7 0 -2.115588 2.064146 0.705488 6 7 0 1.549895 -1.023392 0.242610 7 7 0 -1.794343 2.768365 -0.416012 8 7 0 -3.442149 3.817351 0.726041 9 7 0 8.661453 1.011319 -1.651979 10 6 0 -1.571929 -0.220249 -0.149369 11 6 0 -0.893978 -1.578997 0.258534 12 6 0 -1.436423 0.809750 1.008308 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817068 -2.549941 -0.934177 15 6 0 0.478253 -1.405636 0.870547 16 6 0 -3.986880 -0.904008 0.469166 17 6 0 -3.548266 -0.266493 -1.777161 18 6 0 2.663828 -0.995033 1.065037 19 6 0 -5.327197 -1.132319 0.191437 20 6 0 -4.886036 -0.481850 -2.108330 21 6 0 -3.098635 2.706287 1.366342 22 6 0 2.423531 -1.376951 2.363749 23 6 0 -5.753536 -0.911341 -1.112611 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620980 3.804828 -0.356657 26 6 0 5.141470 -0.594478 1.261476 27 6 0 4.024916 -0.131200 -0.833867 28 6 0 6.350356 -0.188796 0.714238 29 6 0 5.229241 0.276420 -1.392252 30 6 0 6.403532 0.251207 -0.620685 31 6 0 7.648660 0.670285 -1.189750 32 1 0 -1.535275 -2.019413 1.026515 33 1 0 -0.376971 1.023147 1.163572 34 1 0 -1.864324 0.423991 1.932564 35 1 0 -0.165979 -2.147816 -1.711261 36 1 0 -1.809389 -2.719938 -1.358767 37 1 0 -0.415365 -3.512147 -0.605489 38 1 0 -1.066908 1.224718 -1.353736 39 1 0 -2.850961 0.060738 -2.538581 40 1 0 -6.007418 -1.468677 0.964118 41 1 0 -5.253122 -0.322721 -3.115596 42 1 0 -3.519729 2.338882 2.291374 43 1 0 3.112714 -1.438319 3.192796 44 1 0 -2.623618 4.572569 -1.117878 45 1 0 5.124528 -0.935548 2.290752 46 1 0 3.116990 -0.112088 -1.424281 47 1 0 7.255041 -0.211849 1.311670 48 1 0 5.267164 0.615193 -2.421806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463825 0.000000 3 F 8.794691 4.697042 0.000000 4 O 4.668652 4.289490 6.325463 0.000000 5 N 5.155653 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759399 3.148493 4.814864 7 N 6.016608 4.798460 6.617038 2.801326 1.362676 8 N 7.243455 5.049720 6.482363 4.817482 2.198617 9 N 9.385264 12.879658 15.859236 9.579648 11.082000 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743192 2.978669 6.412849 2.421378 1.458244 13 C 5.064396 2.381493 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267599 1.361998 3.602135 3.753326 3.516748 17 C 6.308918 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278464 10.026637 4.437268 5.686006 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043807 3.880712 6.165818 4.230475 1.347388 22 C 1.724365 6.036151 10.202297 5.190744 5.932502 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188020 5.226918 6.624418 25 C 7.160307 5.445779 6.711469 4.050451 2.100844 26 C 4.724799 8.747172 12.493591 6.596306 7.748696 27 C 4.999352 8.088982 11.135769 4.943803 6.700369 28 C 6.102536 10.023948 13.601479 7.517615 8.760595 29 C 6.319481 9.453187 12.360350 6.112334 7.844934 30 C 6.795676 10.348909 13.548195 7.315948 8.810272 31 C 8.223335 11.741038 14.810926 8.540898 10.043670 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341917 3.897981 7.469360 2.612435 2.077573 34 H 3.490572 2.316417 6.362786 3.368110 2.063723 35 H 4.398456 4.964132 6.967427 2.554004 5.232807 36 H 4.789699 3.913716 5.479508 3.127873 5.219422 37 H 3.803958 4.607047 7.098175 3.867519 5.975321 38 H 5.274532 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883092 40 H 6.964484 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950936 3.507534 6.178954 4.903519 2.135913 43 H 2.456338 6.849924 11.162561 6.238469 6.766765 44 H 8.093222 6.449542 7.221755 4.647962 3.142443 45 H 4.454132 8.719426 12.727623 7.093174 7.995656 46 H 4.932210 7.475984 10.218714 4.019416 6.054071 47 H 6.799630 10.878267 14.591818 8.554934 9.662107 48 H 7.142310 9.930975 12.481853 6.263172 8.147666 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674198 12.650138 0.000000 10 C 3.247225 3.008716 4.535006 10.416175 0.000000 11 C 2.506285 4.490571 5.986010 10.082959 1.572323 12 C 3.586753 2.448054 3.626055 10.444370 1.555467 13 C 4.697322 3.474568 4.468205 11.870330 1.542534 14 C 3.052489 5.432120 7.084475 10.150870 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759617 12.967192 2.584977 17 C 5.535667 3.760230 4.791145 12.277040 2.560811 18 C 1.384932 6.019299 7.781832 6.883250 4.474003 19 C 6.878145 5.297677 5.323387 14.271500 3.879441 20 C 6.873238 4.794413 5.348047 13.637165 3.858662 21 C 6.064825 2.209483 1.327574 12.258991 3.632192 22 C 2.321093 6.534614 8.004315 7.793689 4.859776 23 C 7.428949 5.449834 5.575274 14.552644 4.346410 24 C 2.463842 6.714885 8.607155 5.409099 5.579325 25 C 6.408356 1.327067 1.358938 11.695078 4.164699 26 C 3.757854 7.888484 9.665891 4.843251 6.870244 27 C 2.842629 6.515048 8.589611 4.844805 5.639249 28 C 4.895244 8.738329 10.580288 3.518583 7.969279 29 C 4.230824 7.516221 9.603039 3.519604 6.931619 30 C 5.091923 8.578061 10.557864 2.596063 8.003273 31 C 6.489617 9.704170 11.686758 1.164350 9.321733 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957922 2.747693 4.170651 9.466814 2.167435 34 H 4.075261 3.319155 3.931936 11.134895 2.198860 35 H 2.833049 5.338358 7.228897 9.375885 2.851616 36 H 4.089923 5.568706 7.053261 11.119658 2.787020 37 H 3.282593 6.432908 8.040892 10.195367 3.518846 38 H 3.801313 1.947134 4.085216 9.735271 1.947684 39 H 5.317696 3.599025 5.011927 11.585566 2.724557 40 H 7.604724 6.132477 5.880423 15.105301 4.740463 41 H 7.619024 5.367095 5.931105 14.054795 4.728656 42 H 6.418988 3.239036 2.154567 12.872205 4.037363 43 H 3.364248 7.402628 8.756322 7.762800 5.882146 44 H 7.112237 2.106055 2.154156 11.845700 5.001516 45 H 4.120753 8.301586 9.921005 5.643160 7.162987 46 H 2.462679 5.782284 7.942712 5.661711 4.860355 47 H 5.860903 9.682867 11.445842 3.501050 8.947073 48 H 4.858206 7.650114 9.798719 3.502963 7.255007 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658442 4.951854 18 C 3.694515 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638763 6.242209 4.770083 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591962 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196919 6.730871 8.383481 6.644464 4.749358 27 C 5.242612 5.839967 7.099692 5.413425 4.136186 28 C 7.390582 7.856048 9.488041 7.724263 5.998894 29 C 6.607684 7.104802 8.370357 6.689992 5.524623 30 C 7.574717 8.026860 9.489834 7.751243 6.330706 31 C 8.951730 9.348243 10.790282 9.061110 7.743966 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213938 3.563854 1.090633 2.762534 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787132 3.891319 2.134659 3.677836 4.985586 40 H 5.163069 5.107560 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968226 5.524531 7.246711 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022420 45 H 6.384854 6.909183 8.651815 6.950467 4.881172 46 H 4.590376 5.244125 6.256774 4.654045 3.728597 47 H 8.329749 8.756554 10.470770 8.698819 6.895258 48 H 7.068124 7.532703 8.616766 7.017762 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824674 4.349850 6.855401 4.591490 5.043051 22 C 6.701230 7.351368 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850348 1.474339 9.307499 9.221419 25 C 4.972002 4.410595 7.279359 5.656804 5.155041 26 C 9.167898 9.211536 2.517488 10.536947 10.579185 27 C 8.153772 7.632901 2.490905 9.461264 9.008455 28 C 10.364846 10.207635 3.789930 11.727268 11.589188 29 C 9.476032 8.802701 3.773090 10.767126 10.168902 30 C 10.511088 10.032135 4.287209 11.839920 11.410732 31 C 11.858170 11.251389 5.718907 13.173076 12.621007 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571718 3.870863 4.128504 5.593717 5.021159 36 H 3.373486 3.036139 5.372131 4.159164 3.877711 37 H 4.551153 4.660703 4.313692 5.515866 5.606080 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978184 3.405497 1.083817 42 H 3.749001 4.831332 7.131287 4.441386 5.401918 43 H 7.622853 8.392991 2.219315 8.962918 9.643483 44 H 5.862601 4.970528 7.982505 6.447433 5.625538 45 H 9.291767 9.602755 2.749721 10.662289 10.943910 46 H 7.394407 6.676376 2.679861 8.657697 8.040713 47 H 11.294676 11.236339 4.664059 12.665501 12.616460 48 H 9.813411 8.882834 4.639856 11.050943 10.217105 21 22 23 24 25 21 C 0.000000 22 C 6.939882 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829236 2.544865 9.850676 0.000000 25 C 2.098493 7.726482 5.711972 7.948387 0.000000 26 C 8.877239 3.035534 11.155171 1.407115 9.067958 27 C 7.977294 3.786962 9.813482 1.406565 7.738731 28 C 9.904048 4.421827 12.262286 2.431996 9.878295 29 C 9.103165 4.971236 11.050356 2.432367 8.668800 30 C 10.013334 5.234325 12.222431 2.813037 9.702563 31 C 11.233132 6.642327 13.495420 4.244750 10.769629 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878621 6.150667 4.666768 3.883867 34 H 2.655749 4.670655 5.116851 6.078343 4.152483 35 H 6.452474 4.889325 5.753959 4.937973 6.579965 36 H 6.207438 5.794683 4.346022 6.429293 6.650976 37 H 7.053862 4.629769 5.959651 5.384820 7.646226 38 H 3.704292 5.724644 5.156100 5.649563 3.172738 39 H 4.723208 7.343027 3.376873 7.483334 4.339573 40 H 5.104226 8.546828 2.165152 10.016716 6.404862 41 H 5.822755 9.490291 2.146821 9.898794 5.619304 42 H 1.080736 7.009635 5.209698 8.222027 3.157344 43 H 7.687298 1.079842 9.870391 2.952233 8.541923 44 H 3.143247 8.543549 6.314245 8.509136 1.081153 45 H 9.040902 2.737801 11.398059 2.167582 9.459008 46 H 7.373249 4.053386 8.911912 2.150086 7.028964 47 H 10.757189 5.080141 13.251019 3.414197 10.791330 48 H 9.418563 5.912396 11.202684 3.414756 8.755651 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751476 4.969797 6.850374 6.206404 7.053700 34 H 7.111174 6.530277 8.327112 7.835486 8.654847 35 H 6.278459 4.732881 7.223810 5.923436 7.078358 36 H 7.726429 6.404389 8.791216 7.649941 8.764962 37 H 6.548035 5.585611 7.652537 6.843523 7.788480 38 H 6.978021 5.294851 7.828815 6.367280 7.569185 39 H 8.874046 7.086647 9.762547 8.163960 9.453054 40 H 11.187062 10.279558 12.426388 11.612939 12.629382 41 H 11.281851 9.556409 12.219913 10.639964 11.934470 42 H 9.202263 8.531711 10.309951 9.714284 10.550335 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625814 8.149178 10.322764 8.955421 10.020519 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370985 3.258469 0.000000 34 H 10.015307 2.626675 1.778357 0.000000 35 H 8.323597 3.063800 4.285345 4.772423 0.000000 36 H 10.048725 2.501088 4.735473 4.551941 1.775492 37 H 9.102889 2.479090 4.868258 4.902487 1.773788 38 H 8.734725 4.050846 2.617917 3.475169 3.509057 39 H 10.603439 4.332201 4.555524 4.593097 3.573694 40 H 13.989381 4.506359 6.160430 4.656748 6.460750 41 H 13.082467 5.818783 6.625670 6.125802 5.584098 42 H 11.816740 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728050 5.461437 5.941632 44 H 10.988752 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864841 5.947563 7.128864 6.743529 46 H 4.604688 5.593555 4.493718 6.030694 3.873555 47 H 2.681454 8.978767 7.732707 9.162567 8.243642 48 H 2.681888 8.068782 6.699076 8.357943 6.136623 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195151 4.736505 2.437530 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737901 43 H 6.825421 5.583463 6.725471 8.406026 9.388543 44 H 7.341775 8.396520 3.699605 4.735684 7.230592 45 H 8.036309 6.761471 7.502195 9.376752 11.223387 46 H 5.574440 4.970749 4.392838 6.073546 9.528882 47 H 9.776792 8.567531 8.855674 10.818041 13.326411 48 H 7.894983 7.254314 6.452346 8.137875 11.955049 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685643 0.000000 44 H 5.905001 4.173174 9.360459 0.000000 45 H 11.717500 9.243650 2.261384 10.099103 0.000000 46 H 8.541878 7.991206 4.803780 7.415826 4.302299 47 H 13.269029 11.115832 4.711872 11.241942 2.453860 48 H 10.584775 10.119025 6.354708 8.923312 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377932225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2449 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2372 1762. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 2 cycles NFock= 2 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 0.000000529 -0.000002728 -0.000001930 2 9 0.000000376 -0.000002366 -0.000000621 3 9 -0.000000074 0.000000569 -0.000000105 4 8 -0.000000213 0.000001240 0.000000526 5 7 -0.000000213 -0.000001158 0.000002746 6 7 0.000000087 -0.000000119 -0.000001097 7 7 -0.000000381 0.000000263 0.000003286 8 7 -0.000000351 -0.000001325 0.000004687 9 7 -0.000000399 0.000002905 -0.000000044 10 6 -0.000000009 -0.000000098 0.000000077 11 6 0.000000252 -0.000000402 -0.000001423 12 6 0.000000068 -0.000001359 0.000001166 13 6 -0.000000029 0.000000100 0.000000038 14 6 0.000000196 0.000000896 -0.000002509 15 6 0.000000381 -0.000000822 -0.000001587 16 6 0.000000200 -0.000001051 -0.000000277 17 6 -0.000000221 0.000001432 0.000000325 18 6 0.000000245 -0.000000786 -0.000001530 19 6 0.000000161 -0.000000927 -0.000000355 20 6 -0.000000247 0.000001612 0.000000267 21 6 -0.000000202 -0.000001748 0.000003381 22 6 0.000000546 -0.000002211 -0.000001683 23 6 -0.000000049 0.000000417 -0.000000048 24 6 0.000000148 -0.000000030 -0.000001075 25 6 -0.000000673 0.000000079 0.000004598 26 6 0.000000251 -0.000000681 -0.000001292 27 6 -0.000000109 0.000001413 -0.000000599 28 6 0.000000114 0.000000066 -0.000001008 29 6 -0.000000259 0.000002166 -0.000000351 30 6 -0.000000159 0.000001492 -0.000000535 31 6 -0.000000236 0.000002289 -0.000000284 32 1 0.000000404 -0.000001315 -0.000001863 33 1 0.000000020 -0.000001308 0.000001251 34 1 0.000000204 -0.000002328 0.000000827 35 1 0.000000028 0.000001800 -0.000002191 36 1 0.000000156 0.000001203 -0.000002573 37 1 0.000000369 0.000000582 -0.000003628 38 1 -0.000000372 0.000001309 0.000001560 39 1 -0.000000386 0.000002344 0.000000569 40 1 0.000000319 -0.000001848 -0.000000621 41 1 -0.000000413 0.000002643 0.000000505 42 1 0.000000024 -0.000002958 0.000003113 43 1 0.000000660 -0.000003038 -0.000001851 44 1 -0.000000769 0.000000827 0.000005402 45 1 0.000000444 -0.000001786 -0.000001623 46 1 -0.000000190 0.000001917 -0.000000465 47 1 0.000000201 -0.000000448 -0.000001165 48 1 -0.000000431 0.000003275 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005402 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000025 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 Trust test= 0.00D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00240 0.00342 0.00355 0.00532 Eigenvalues --- 0.00730 0.00967 0.01333 0.01455 0.01491 Eigenvalues --- 0.01745 0.01804 0.01901 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02115 0.02121 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02196 Eigenvalues --- 0.02202 0.02228 0.02235 0.02271 0.02397 Eigenvalues --- 0.02447 0.02556 0.02962 0.03775 0.04506 Eigenvalues --- 0.04789 0.04915 0.05390 0.05514 0.05619 Eigenvalues --- 0.05641 0.05840 0.05937 0.06561 0.07244 Eigenvalues --- 0.07967 0.08247 0.08305 0.09416 0.12622 Eigenvalues --- 0.13857 0.15073 0.15484 0.15973 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16025 Eigenvalues --- 0.16054 0.16084 0.16125 0.16243 0.17075 Eigenvalues --- 0.18111 0.18860 0.19604 0.20081 0.21984 Eigenvalues --- 0.22400 0.22732 0.23091 0.23874 0.23993 Eigenvalues --- 0.24070 0.24409 0.24901 0.24929 0.25004 Eigenvalues --- 0.25157 0.25479 0.25758 0.25934 0.26309 Eigenvalues --- 0.26722 0.28504 0.28689 0.29392 0.30674 Eigenvalues --- 0.31571 0.31845 0.32875 0.34430 0.34459 Eigenvalues --- 0.34558 0.34672 0.34734 0.34842 0.35034 Eigenvalues --- 0.35213 0.35436 0.35474 0.35498 0.35535 Eigenvalues --- 0.35626 0.35673 0.35701 0.36007 0.36091 Eigenvalues --- 0.36158 0.40874 0.41275 0.41618 0.41739 Eigenvalues --- 0.41931 0.42845 0.44131 0.44549 0.45149 Eigenvalues --- 0.45665 0.46145 0.46471 0.46810 0.47155 Eigenvalues --- 0.47200 0.48143 0.49366 0.49546 0.51093 Eigenvalues --- 0.51387 0.52905 0.53764 0.54982 0.59426 Eigenvalues --- 0.62190 0.64250 1.25536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.06544968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.57472917D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 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1.12039 D48 -3.10015 -0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12105 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 -0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96328 -0.00000 0.00000 -0.00001 -0.00001 1.96327 D64 -1.21808 -0.00000 0.00000 -0.00001 -0.00001 -1.21809 D65 -2.13020 -0.00000 0.00000 -0.00001 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3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13865 D87 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D88 0.00051 -0.00000 0.00000 -0.00001 -0.00001 0.00050 D89 -3.07696 -0.00000 0.00000 -0.00008 -0.00008 -3.07703 D90 0.06529 -0.00000 0.00000 -0.00008 -0.00008 0.06521 D91 0.06718 -0.00000 0.00000 -0.00008 -0.00008 0.06709 D92 -3.07376 -0.00000 0.00000 -0.00008 -0.00008 -3.07385 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D102 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-0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.283091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785104 2.573003 2 9 0 -3.575938 -1.125962 1.748578 3 9 0 -7.051389 -1.125021 -1.411080 4 8 0 -0.882153 0.266449 -1.285303 5 7 0 -2.115590 2.064142 0.705509 6 7 0 1.549897 -1.023394 0.242600 7 7 0 -1.794348 2.768373 -0.415984 8 7 0 -3.442160 3.817341 0.726077 9 7 0 8.661466 1.011290 -1.651981 10 6 0 -1.571930 -0.220244 -0.149372 11 6 0 -0.893977 -1.578996 0.258518 12 6 0 -1.436423 0.809744 1.008315 13 6 0 -3.058004 -0.467615 -0.480734 14 6 0 -0.817063 -2.549927 -0.934203 15 6 0 0.478253 -1.405637 0.870534 16 6 0 -3.986879 -0.904014 0.469162 17 6 0 -3.548270 -0.266474 -1.777159 18 6 0 2.663827 -0.995032 1.065030 19 6 0 -5.327196 -1.132324 0.191434 20 6 0 -4.886041 -0.481829 -2.108328 21 6 0 -3.098641 2.706272 1.366368 22 6 0 2.423527 -1.376951 2.363742 23 6 0 -5.753538 -0.911333 -1.112611 24 6 0 3.958286 -0.571922 0.500202 25 6 0 -2.620991 3.804831 -0.356621 26 6 0 5.141453 -0.594388 1.261504 27 6 0 4.024939 -0.131294 -0.833900 28 6 0 6.350342 -0.188714 0.714267 29 6 0 5.229267 0.276318 -1.392285 30 6 0 6.403539 0.251193 -0.620688 31 6 0 7.648670 0.670263 -1.189751 32 1 0 -1.535273 -2.019421 1.026493 33 1 0 -0.376970 1.023141 1.163578 34 1 0 -1.864320 0.423977 1.932569 35 1 0 -0.165977 -2.147792 -1.711283 36 1 0 -1.809384 -2.719924 -1.358794 37 1 0 -0.415356 -3.512135 -0.605525 38 1 0 -1.066915 1.224734 -1.353727 39 1 0 -2.850968 0.060766 -2.538578 40 1 0 -6.007414 -1.468691 0.964112 41 1 0 -5.253129 -0.322690 -3.115592 42 1 0 -3.519732 2.338857 2.291397 43 1 0 3.112708 -1.438326 3.192790 44 1 0 -2.623632 4.572579 -1.117835 45 1 0 5.124495 -0.935376 2.290808 46 1 0 3.117027 -0.112249 -1.424338 47 1 0 7.255013 -0.211696 1.311724 48 1 0 5.267206 0.615017 -2.421863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463813 0.000000 3 F 8.794684 4.697042 0.000000 4 O 4.668649 4.289490 6.325463 0.000000 5 N 5.155641 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148500 4.814869 7 N 6.016598 4.798463 6.617040 2.801328 1.362676 8 N 7.243443 5.049718 6.482354 4.817481 2.198617 9 N 9.385265 12.879662 15.859246 9.579661 11.082021 10 C 3.912032 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743180 2.978670 6.412850 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103216 6.412846 2.838922 5.066010 15 C 1.767061 4.157601 7.872739 3.048641 4.335277 16 C 5.267590 1.361999 3.602135 3.753325 3.516749 17 C 6.308914 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278459 10.026637 4.437271 5.686003 19 C 6.570203 2.343426 2.353921 4.888325 4.560271 20 C 7.450211 4.123955 2.364019 4.155527 4.698409 21 C 6.043794 3.880711 6.165813 4.230474 1.347388 22 C 1.724365 6.036141 10.202293 5.190743 5.932490 23 C 7.535922 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657018 11.188023 5.226925 6.624421 25 C 7.160297 5.445779 6.711465 4.050451 2.100845 26 C 4.724799 8.747155 12.493586 6.596295 7.748651 27 C 4.999353 8.088998 11.135783 4.943836 6.700434 28 C 6.102536 10.023935 13.601477 7.517608 8.760562 29 C 6.319482 9.453203 12.360365 6.112364 7.844997 30 C 6.795677 10.348911 13.548202 7.315960 8.810287 31 C 8.223336 11.741041 14.810935 8.540910 10.043690 32 H 2.778626 2.341792 6.096659 3.316047 4.137062 33 H 3.341907 3.897982 7.469360 2.612434 2.077573 34 H 3.490557 2.316420 6.362788 3.368110 2.063723 35 H 4.398461 4.964133 6.967430 2.554003 5.232807 36 H 4.789702 3.913718 5.479513 3.127872 5.219425 37 H 3.803965 4.607049 7.098180 3.867518 5.975321 38 H 5.274528 4.630904 6.429508 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964475 2.577776 2.617161 5.859939 5.262516 41 H 8.406659 5.207530 2.604388 4.775193 5.490166 42 H 5.950920 3.507532 6.178947 4.903517 2.135913 43 H 2.456337 6.849912 11.162555 6.238468 6.766753 44 H 8.093212 6.449542 7.221751 4.647962 3.142443 45 H 4.454133 8.719397 12.727612 7.093150 7.995569 46 H 4.932212 7.476014 10.218736 4.019476 6.054189 47 H 6.799630 10.878245 14.591811 8.554919 9.662046 48 H 7.142312 9.931001 12.481875 6.263217 8.147767 6 7 8 9 10 6 N 0.000000 7 N 5.098549 0.000000 8 N 6.970445 2.262725 0.000000 9 N 7.635691 10.674224 12.650172 0.000000 10 C 3.247229 3.008718 4.535004 10.416185 0.000000 11 C 2.506285 4.490573 5.986009 10.082959 1.572324 12 C 3.586756 2.448054 3.626056 10.444384 1.555467 13 C 4.697325 3.474570 4.468200 11.870340 1.542534 14 C 3.052486 5.432122 7.084473 10.150861 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542695 4.367734 4.759613 12.967199 2.584976 17 C 5.535672 3.760232 4.791137 12.277052 2.560810 18 C 1.384932 6.019298 7.781832 6.883251 4.474004 19 C 6.878146 5.297680 5.323381 14.271507 3.879441 20 C 6.873242 4.794415 5.348038 13.637177 3.858661 21 C 6.064830 2.209483 1.327574 12.259017 3.632191 22 C 2.321093 6.534604 8.004305 7.793690 4.859772 23 C 7.428952 5.449836 5.575266 14.552654 4.346410 24 C 2.463843 6.714891 8.607162 5.409099 5.579328 25 C 6.408363 1.327067 1.358938 11.695112 4.164698 26 C 3.757857 7.888439 9.665840 4.843251 6.870231 27 C 2.842626 6.515122 8.589692 4.844805 5.639276 28 C 4.895246 8.738295 10.580251 3.518583 7.969269 29 C 4.230822 7.516293 9.603122 3.519604 6.931644 30 C 5.091923 8.578080 10.557888 2.596063 8.003281 31 C 6.489618 9.704194 11.686789 1.164350 9.321742 32 H 3.335391 5.007078 6.147703 10.969636 2.149660 33 H 2.957925 2.747692 4.170654 9.466828 2.167434 34 H 4.075262 3.319155 3.931936 11.134905 2.198861 35 H 2.833047 5.338359 7.228895 9.375877 2.851616 36 H 4.089921 5.568709 7.053260 11.119650 2.787021 37 H 3.282586 6.432909 8.040890 10.195349 3.518847 38 H 3.801322 1.947137 4.085215 9.735292 1.947684 39 H 5.317703 3.599026 5.011919 11.585581 2.724557 40 H 7.604724 6.132480 5.880418 15.105307 4.740463 41 H 7.619029 5.367096 5.931095 14.054808 4.728656 42 H 6.418991 3.239035 2.154567 12.872228 4.037361 43 H 3.364248 7.402618 8.756312 7.762805 5.882142 44 H 7.112246 2.106055 2.154156 11.845739 5.001515 45 H 4.120759 8.301498 9.920902 5.643159 7.162960 46 H 2.462674 5.782419 7.942852 5.661710 4.860403 47 H 5.860906 9.682805 11.445769 3.501050 8.947055 48 H 4.858203 7.650231 9.798850 3.502963 7.255044 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837472 4.511112 17 C 3.593323 3.657460 1.400549 3.658445 4.951854 18 C 3.694515 4.480233 5.950371 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859831 5.851420 20 C 4.768890 4.825090 2.447648 4.712980 6.205053 21 C 4.944836 2.547153 3.672465 6.174613 5.472460 22 C 3.934287 4.638753 6.242204 4.770087 2.452464 23 C 5.093241 5.108612 2.803936 5.204383 6.558386 24 C 4.961558 5.591964 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185483 26 C 6.196923 6.730836 8.383470 6.644485 4.749360 27 C 5.242609 5.840015 7.099713 5.413393 4.136185 28 C 7.390585 7.856022 9.488034 7.724278 5.998896 29 C 6.607681 7.104847 8.370378 6.689963 5.524622 30 C 7.574717 8.026870 9.489841 7.751236 6.330707 31 C 8.951730 9.348255 10.790290 9.061102 7.743967 32 H 1.093170 2.830950 2.645477 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166674 2.591572 34 H 2.784944 1.089108 2.836168 4.261365 3.156431 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033394 1.093271 2.722979 38 H 3.238850 2.426520 2.755104 3.806112 3.775412 39 H 3.787134 3.891318 2.134660 3.677840 4.985589 40 H 5.163069 5.107561 3.433475 5.631378 6.486649 41 H 5.653771 5.732038 3.432499 5.421967 7.064752 42 H 5.135831 2.885249 3.971673 6.450513 5.658973 43 H 4.968225 5.524521 7.246706 5.806102 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022420 45 H 6.384861 6.909116 8.651794 6.950509 4.881177 46 H 4.590370 5.244214 6.256811 4.653984 3.728594 47 H 8.329752 8.756509 10.470755 8.698845 6.895260 48 H 7.068119 7.532774 8.616798 7.017715 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870152 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824671 4.349845 6.855399 4.591487 5.043045 22 C 6.701224 7.351365 1.374866 8.053103 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850353 1.474339 9.307500 9.221424 25 C 4.972000 4.410590 7.279359 5.656802 5.155035 26 C 9.167885 9.211531 2.517489 10.536938 10.579181 27 C 8.153790 7.632922 2.490904 9.461279 9.008474 28 C 10.364838 10.207633 3.789931 11.727261 11.589187 29 C 9.476049 8.802722 3.773090 10.767142 10.168921 30 C 10.511092 10.032144 4.287210 11.839925 11.410741 31 C 11.858176 11.251400 5.718908 13.173083 12.621018 32 H 2.750477 3.871104 4.322418 3.982832 4.839312 33 H 4.150612 4.513112 3.650915 5.485967 5.770790 34 H 2.900065 4.132130 4.823933 4.176737 5.126415 35 H 4.571719 3.870866 4.128506 5.593719 5.021163 36 H 3.373490 3.036144 5.372132 4.159168 3.877716 37 H 4.551156 4.660707 4.313691 5.515869 5.606085 38 H 4.047305 2.925768 4.969526 5.108154 4.250588 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168203 8.978187 3.405497 1.083817 42 H 3.748996 4.831326 7.131283 4.441381 5.401912 43 H 7.622845 8.392988 2.219316 8.962910 9.643480 44 H 5.862599 4.970524 7.982507 6.447431 5.625533 45 H 9.291745 9.602742 2.749723 10.662271 10.943899 46 H 7.394438 6.676410 2.679860 8.657723 8.040742 47 H 11.294659 11.236330 4.664060 12.665488 12.616454 48 H 9.813438 8.882865 4.639856 11.050967 10.217133 21 22 23 24 25 21 C 0.000000 22 C 6.939870 0.000000 23 C 5.126489 8.897540 0.000000 24 C 7.829240 2.544865 9.850679 0.000000 25 C 2.098493 7.726473 5.711968 7.948395 0.000000 26 C 8.877190 3.035532 11.155166 1.407115 9.067910 27 C 7.977364 3.786964 9.813498 1.406565 7.738814 28 C 9.904012 4.421827 12.262282 2.431996 9.878259 29 C 9.103235 4.971238 11.050373 2.432367 8.668884 30 C 10.013353 5.234326 12.222438 2.813037 9.702588 31 C 11.233155 6.642328 13.495428 4.244750 10.769659 32 H 4.989169 4.227658 4.857714 5.705385 6.083888 33 H 3.206485 3.878610 6.150667 4.666769 3.883868 34 H 2.655749 4.670640 5.116854 6.078341 4.152483 35 H 6.452472 4.889330 5.753962 4.937973 6.579964 36 H 6.207439 5.794686 4.346028 6.429292 6.650976 37 H 7.053861 4.629774 5.959655 5.384814 7.646225 38 H 3.704292 5.724642 5.156098 5.649573 3.172738 39 H 4.723203 7.343028 3.376873 7.483342 4.339567 40 H 5.104223 8.546821 2.165151 10.016715 6.404860 41 H 5.822748 9.490290 2.146821 9.898800 5.619297 42 H 1.080736 7.009621 5.209692 8.222029 3.157343 43 H 7.687285 1.079842 9.870385 2.952234 8.541915 44 H 3.143247 8.543541 6.314240 8.509146 1.081153 45 H 9.040805 2.737798 11.398046 2.167582 9.458911 46 H 7.373373 4.053389 8.911937 2.150086 7.029109 47 H 10.757121 5.080139 13.251010 3.414197 10.791260 48 H 9.418675 5.912399 11.202709 3.414756 8.755786 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831151 6.159711 8.101351 7.541876 8.419836 33 H 5.751434 4.969853 6.850343 6.206454 7.053709 34 H 7.111136 6.530317 8.327084 7.835524 8.654853 35 H 6.278483 4.732847 7.223828 5.923405 7.078352 36 H 7.726449 6.404361 8.791231 7.649915 8.764956 37 H 6.548067 5.585558 7.652558 6.843474 7.788466 38 H 6.978000 5.294904 7.828802 6.367330 7.569202 39 H 8.874044 7.086671 9.762548 8.163985 9.453067 40 H 11.187051 10.279571 12.426379 11.612953 12.629385 41 H 11.281850 9.556427 12.219914 10.639982 11.934480 42 H 9.202214 8.531775 10.309914 9.714349 10.550351 43 H 2.925389 4.330673 4.264608 5.333173 5.312877 44 H 9.625765 8.149266 10.322728 8.955513 10.020547 45 H 1.084447 3.408720 2.132062 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258472 0.000000 34 H 10.015315 2.626678 1.778357 0.000000 35 H 8.323590 3.063800 4.285343 4.772424 0.000000 36 H 10.048718 2.501088 4.735473 4.551945 1.775492 37 H 9.102873 2.479091 4.868256 4.902488 1.773788 38 H 8.734745 4.050846 2.617917 3.475171 3.509056 39 H 10.603453 4.332201 4.555523 4.593098 3.573699 40 H 13.989385 4.506356 6.160431 4.656751 6.460752 41 H 13.082479 5.818782 6.625668 6.125803 5.584102 42 H 11.816760 4.953044 3.588877 2.556543 6.884704 43 H 6.650396 5.160836 4.728041 5.461422 5.941637 44 H 10.988787 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864849 5.947483 7.128795 6.743573 46 H 4.604688 5.593547 4.493822 6.030770 3.873485 47 H 2.681454 8.978772 7.732653 9.162519 8.243672 48 H 2.681888 8.068776 6.699155 8.358005 6.136572 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195156 4.736509 2.437526 0.000000 40 H 4.958320 6.157154 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798236 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381970 4.737896 43 H 6.825423 5.583467 6.725471 8.406026 9.388533 44 H 7.341775 8.396520 3.699605 4.735678 7.230590 45 H 8.036348 6.761537 7.502152 9.376741 11.223367 46 H 5.574387 4.970655 4.392936 6.073584 9.528906 47 H 9.776818 8.567572 8.855645 10.818036 13.326396 48 H 7.894940 7.254239 6.452423 8.137909 11.955071 41 42 43 44 45 41 H 0.000000 42 H 6.270887 0.000000 43 H 10.536961 7.685628 0.000000 44 H 5.904994 4.173174 9.360452 0.000000 45 H 11.717492 9.243553 2.261376 10.099005 0.000000 46 H 8.541905 7.991319 4.803787 7.415978 4.302299 47 H 13.269026 11.115764 4.711870 11.241871 2.453858 48 H 10.584801 10.119127 6.354715 8.923459 4.963200 46 47 48 46 H 0.000000 47 H 4.961738 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376160233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2143 1093. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3502. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2410 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000002424 -0.000001873 2 9 0.000000351 -0.000002369 -0.000000606 3 9 -0.000000130 0.000000562 -0.000000117 4 8 -0.000000149 0.000001271 0.000000417 5 7 -0.000000130 -0.000000902 0.000002791 6 7 0.000000115 0.000000159 -0.000001120 7 7 -0.000000609 -0.000000031 0.000002873 8 7 -0.000000325 -0.000001258 0.000004629 9 7 -0.000000424 0.000002903 -0.000000009 10 6 0.000000005 -0.000000053 0.000000273 11 6 0.000000171 -0.000000317 -0.000001474 12 6 0.000000153 -0.000001194 0.000001174 13 6 -0.000000073 0.000000122 -0.000000179 14 6 0.000000195 0.000000798 -0.000002638 15 6 0.000000462 -0.000001203 -0.000001583 16 6 0.000000133 -0.000001100 -0.000000151 17 6 -0.000000296 0.000001427 0.000000273 18 6 0.000000283 -0.000000825 -0.000001192 19 6 0.000000098 -0.000000913 -0.000000399 20 6 -0.000000317 0.000001572 0.000000339 21 6 -0.000000259 -0.000002097 0.000003374 22 6 0.000000535 -0.000002426 -0.000001744 23 6 0.000000155 0.000000468 -0.000000084 24 6 0.000000152 -0.000000016 -0.000001100 25 6 -0.000000445 0.000000148 0.000004883 26 6 0.000000342 -0.000000673 -0.000001277 27 6 -0.000000140 0.000001456 -0.000000715 28 6 0.000000007 0.000000009 -0.000000970 29 6 -0.000000202 0.000002168 -0.000000244 30 6 -0.000000105 0.000001522 -0.000000590 31 6 -0.000000274 0.000002281 -0.000000329 32 1 0.000000448 -0.000001321 -0.000001833 33 1 0.000000003 -0.000001286 0.000001285 34 1 0.000000174 -0.000002397 0.000000799 35 1 0.000000019 0.000001837 -0.000002150 36 1 0.000000129 0.000001227 -0.000002564 37 1 0.000000336 0.000000594 -0.000003593 38 1 -0.000000321 0.000001334 0.000001642 39 1 -0.000000345 0.000002311 0.000000624 40 1 0.000000345 -0.000001851 -0.000000603 41 1 -0.000000434 0.000002636 0.000000513 42 1 -0.000000063 -0.000002932 0.000003152 43 1 0.000000655 -0.000003010 -0.000001995 44 1 -0.000000769 0.000000834 0.000005373 45 1 0.000000420 -0.000001830 -0.000001644 46 1 -0.000000192 0.000001949 -0.000000462 47 1 0.000000235 -0.000000473 -0.000001155 48 1 -0.000000455 0.000003311 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005373 RMS 0.000001480 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 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 80 DE= -8.64D-12 DEPred=-1.28D-11 R= 6.73D-01 Trust test= 6.73D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00240 0.00333 0.00386 0.00527 Eigenvalues --- 0.00729 0.00967 0.01330 0.01447 0.01487 Eigenvalues --- 0.01746 0.01802 0.01894 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02114 0.02121 0.02130 Eigenvalues --- 0.02140 0.02151 0.02162 0.02186 0.02194 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02397 Eigenvalues --- 0.02447 0.02560 0.02957 0.03776 0.04668 Eigenvalues --- 0.04778 0.04903 0.05406 0.05514 0.05620 Eigenvalues --- 0.05714 0.05839 0.05951 0.06557 0.07263 Eigenvalues --- 0.07971 0.08206 0.08305 0.09417 0.12600 Eigenvalues --- 0.13863 0.15075 0.15447 0.15973 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16011 0.16024 Eigenvalues --- 0.16052 0.16083 0.16124 0.16244 0.17076 Eigenvalues --- 0.18110 0.18848 0.19628 0.20232 0.21983 Eigenvalues --- 0.22406 0.22736 0.23021 0.23874 0.23989 Eigenvalues --- 0.24037 0.24415 0.24901 0.24937 0.25018 Eigenvalues --- 0.25155 0.25479 0.25757 0.25936 0.26299 Eigenvalues --- 0.26677 0.28501 0.28711 0.29379 0.30630 Eigenvalues --- 0.31559 0.31834 0.33089 0.34430 0.34485 Eigenvalues --- 0.34558 0.34683 0.34732 0.34853 0.35036 Eigenvalues --- 0.35220 0.35436 0.35465 0.35495 0.35535 Eigenvalues --- 0.35626 0.35673 0.35700 0.36011 0.36073 Eigenvalues --- 0.36201 0.40834 0.41244 0.41592 0.41742 Eigenvalues --- 0.41929 0.42855 0.44160 0.44598 0.45186 Eigenvalues --- 0.45670 0.46142 0.46442 0.46819 0.47150 Eigenvalues --- 0.47187 0.48157 0.49367 0.49510 0.50961 Eigenvalues --- 0.51282 0.52866 0.53724 0.55002 0.59493 Eigenvalues --- 0.62187 0.64081 1.25444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.94952522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40965 0.59035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 -0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 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0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 -0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 -0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A59 2.25166 -0.00000 -0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 -0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 -0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 -0.00000 -0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 -0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 -0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 -0.00000 -0.00000 -0.00000 2.10064 A71 2.07130 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 -0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 -0.00000 0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 -0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 -0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 -0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 -0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 -0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 -0.00000 -0.00000 -0.00000 3.11306 D3 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 -0.00000 0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71820 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40659 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 0.00000 0.00000 0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D13 2.12955 -0.00000 0.00000 0.00000 0.00001 2.12956 D14 -2.06335 -0.00000 0.00000 0.00000 0.00001 -2.06334 D15 -0.00691 0.00000 0.00000 0.00000 0.00001 -0.00690 D16 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 -0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 -0.00000 -0.00000 -0.00000 -0.00000 -3.12414 D19 0.02357 -0.00000 -0.00000 -0.00000 -0.00000 0.02357 D20 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00501 -0.00000 -0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 -0.00000 0.00000 -3.13435 D24 0.00611 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.12105 D61 1.05724 0.00000 0.00000 0.00000 0.00000 1.05724 D62 -1.02965 0.00000 0.00000 0.00000 0.00000 -1.02965 D63 1.96327 0.00000 0.00001 0.00000 0.00001 1.96327 D64 -1.21809 0.00000 0.00001 0.00000 0.00001 -1.21808 D65 -2.13021 -0.00000 0.00001 0.00000 0.00001 -2.13020 D66 0.97162 0.00000 0.00001 0.00000 0.00001 0.97163 D67 -0.07372 -0.00000 0.00001 0.00000 0.00001 -0.07371 D68 3.02811 0.00000 0.00001 0.00000 0.00001 3.02812 D69 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D71 3.13592 0.00000 -0.00000 -0.00000 -0.00000 3.13592 D72 -0.00476 -0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 0.00000 -0.00000 0.00000 0.00000 3.14119 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 0.00000 0.00000 -3.12971 D77 -3.13884 -0.00000 0.00000 -0.00000 0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 -0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 0.00000 0.00001 0.00000 0.00001 -3.13865 D87 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D88 0.00050 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07703 0.00000 0.00005 -0.00000 0.00005 -3.07699 D90 0.06521 0.00000 0.00005 -0.00000 0.00005 0.06526 D91 0.06709 0.00000 0.00005 -0.00000 0.00005 0.06714 D92 -3.07385 0.00000 0.00005 -0.00000 0.00005 -3.07380 D93 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 -0.00000 0.00000 -0.00000 3.13825 D101 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00001 0.00000 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00001 -0.00000 0.00001 -3.13408 D105 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D108 3.14140 0.00000 -0.00000 0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 -0.00000 0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.118853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785104 2.573011 2 9 0 -3.575942 -1.125952 1.748582 3 9 0 -7.051388 -1.125025 -1.411082 4 8 0 -0.882150 0.266438 -1.285303 5 7 0 -2.115589 2.064144 0.705496 6 7 0 1.549895 -1.023393 0.242607 7 7 0 -1.794344 2.768367 -0.416002 8 7 0 -3.442150 3.817349 0.726055 9 7 0 8.661456 1.011311 -1.651980 10 6 0 -1.571929 -0.220248 -0.149370 11 6 0 -0.893978 -1.578998 0.258529 12 6 0 -1.436423 0.809747 1.008312 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817067 -2.549937 -0.934186 15 6 0 0.478253 -1.405638 0.870542 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548267 -0.266486 -1.777161 18 6 0 2.663828 -0.995033 1.065034 19 6 0 -5.327198 -1.132320 0.191435 20 6 0 -4.886037 -0.481841 -2.108330 21 6 0 -3.098636 2.706282 1.366352 22 6 0 2.423530 -1.376954 2.363746 23 6 0 -5.753537 -0.911337 -1.112612 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620981 3.804829 -0.356643 26 6 0 5.141463 -0.594441 1.261487 27 6 0 4.024924 -0.131237 -0.833881 28 6 0 6.350350 -0.188761 0.714249 29 6 0 5.229250 0.276380 -1.392265 30 6 0 6.403534 0.251204 -0.620687 31 6 0 7.648663 0.670279 -1.189751 32 1 0 -1.535274 -2.019416 1.026508 33 1 0 -0.376971 1.023143 1.163576 34 1 0 -1.864324 0.423985 1.932566 35 1 0 -0.165979 -2.147809 -1.711268 36 1 0 -1.809389 -2.719933 -1.358776 37 1 0 -0.415363 -3.512144 -0.605501 38 1 0 -1.066909 1.224724 -1.353731 39 1 0 -2.850962 0.060749 -2.538580 40 1 0 -6.007417 -1.468681 0.964114 41 1 0 -5.253124 -0.322708 -3.115596 42 1 0 -3.519729 2.338873 2.291383 43 1 0 3.112713 -1.438325 3.192792 44 1 0 -2.623619 4.572573 -1.117862 45 1 0 5.124515 -0.935479 2.290774 46 1 0 3.117004 -0.112153 -1.424304 47 1 0 7.255029 -0.211786 1.311691 48 1 0 5.267179 0.615124 -2.421829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668650 4.289490 6.325463 0.000000 5 N 5.155650 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814864 7 N 6.016605 4.798462 6.617038 2.801326 1.362676 8 N 7.243452 5.049721 6.482362 4.817482 2.198617 9 N 9.385264 12.879660 15.859238 9.579651 11.082006 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868409 12 C 3.743188 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335278 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043804 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190743 5.932499 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624418 25 C 7.160304 5.445781 6.711469 4.050451 2.100844 26 C 4.724799 8.747167 12.493589 6.596299 7.748677 27 C 4.999352 8.088989 11.135774 4.943814 6.700393 28 C 6.102536 10.023944 13.601477 7.517610 8.760580 29 C 6.319481 9.453194 12.360354 6.112344 7.844957 30 C 6.795677 10.348910 13.548197 7.315951 8.810276 31 C 8.223336 11.741039 14.810928 8.540900 10.043676 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341914 3.897981 7.469360 2.612435 2.077573 34 H 3.490569 2.316418 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479509 3.127872 5.219423 37 H 3.803960 4.607047 7.098177 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950932 3.507536 6.178952 4.903519 2.135913 43 H 2.456338 6.849922 11.162561 6.238468 6.766762 44 H 8.093219 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719416 12.727619 7.093163 7.995620 46 H 4.932211 7.475996 10.218721 4.019438 6.054117 47 H 6.799630 10.878259 14.591815 8.554926 9.662081 48 H 7.142311 9.930986 12.481860 6.263188 8.147704 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674205 12.650146 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444374 1.555467 13 C 4.697322 3.474569 4.468205 11.870333 1.542534 14 C 3.052489 5.432121 7.084475 10.150868 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277043 2.560811 18 C 1.384932 6.019297 7.781831 6.883251 4.474003 19 C 6.878146 5.297678 5.323387 14.271502 3.879441 20 C 6.873239 4.794413 5.348045 13.637168 3.858662 21 C 6.064826 2.209483 1.327574 12.258998 3.632192 22 C 2.321093 6.534611 8.004312 7.793689 4.859775 23 C 7.428950 5.449834 5.575273 14.552646 4.346410 24 C 2.463842 6.714886 8.607156 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695086 4.164699 26 C 3.757855 7.888464 9.665868 4.843251 6.870238 27 C 2.842628 6.515075 8.589641 4.844805 5.639259 28 C 4.895244 8.738313 10.580270 3.518583 7.969274 29 C 4.230823 7.516247 9.603068 3.519604 6.931628 30 C 5.091923 8.578066 10.557869 2.596063 8.003275 31 C 6.489617 9.704176 11.686766 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957923 2.747693 4.170651 9.466819 2.167435 34 H 4.075262 3.319156 3.931936 11.134899 2.198860 35 H 2.833049 5.338358 7.228897 9.375883 2.851616 36 H 4.089923 5.568706 7.053261 11.119656 2.787020 37 H 3.282592 6.432908 8.040892 10.195363 3.518846 38 H 3.801314 1.947134 4.085216 9.735276 1.947685 39 H 5.317697 3.599024 5.011925 11.585569 2.724557 40 H 7.604724 6.132478 5.880424 15.105303 4.740463 41 H 7.619026 5.367095 5.931102 14.054797 4.728656 42 H 6.418988 3.239036 2.154567 12.872211 4.037363 43 H 3.364248 7.402625 8.756320 7.762802 5.882145 44 H 7.112238 2.106055 2.154156 11.845708 5.001516 45 H 4.120756 8.301549 9.920961 5.643160 7.162976 46 H 2.462677 5.782335 7.942765 5.661710 4.860374 47 H 5.860904 9.682840 11.445809 3.501050 8.947065 48 H 4.858205 7.650157 9.798767 3.502963 7.255020 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480235 5.950371 4.304792 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638761 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558387 24 C 4.961558 5.591963 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730857 8.383476 6.644473 4.749359 27 C 5.242611 5.839986 7.099699 5.413413 4.136185 28 C 7.390583 7.856037 9.488038 7.724270 5.998895 29 C 6.607683 7.104819 8.370364 6.689982 5.524623 30 C 7.574717 8.026863 9.489836 7.751241 6.330706 31 C 8.951730 9.348247 10.790284 9.061108 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653772 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384857 6.909156 8.651807 6.950485 4.881174 46 H 4.590374 5.244160 6.256788 4.654022 3.728596 47 H 8.329750 8.756536 10.470763 8.698830 6.895259 48 H 7.068122 7.532731 8.616778 7.017745 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855400 4.591490 5.043050 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972003 4.410594 7.279358 5.656805 5.155039 26 C 9.167893 9.211533 2.517488 10.536944 10.579183 27 C 8.153779 7.632908 2.490905 9.461269 9.008461 28 C 10.364843 10.207633 3.789930 11.727265 11.589186 29 C 9.476038 8.802707 3.773090 10.767132 10.168908 30 C 10.511089 10.032137 4.287209 11.839921 11.410734 31 C 11.858172 11.251391 5.718908 13.173078 12.621009 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513113 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823938 4.176735 5.126413 35 H 4.571718 3.870864 4.128505 5.593717 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131286 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970527 7.982504 6.447434 5.625537 45 H 9.291759 9.602749 2.749722 10.662283 10.943906 46 H 7.394418 6.676388 2.679860 8.657707 8.040723 47 H 11.294669 11.236334 4.664060 12.665496 12.616456 48 H 9.813421 8.882844 4.639856 11.050951 10.217114 21 22 23 24 25 21 C 0.000000 22 C 6.939879 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829237 2.544865 9.850677 0.000000 25 C 2.098493 7.726479 5.711971 7.948387 0.000000 26 C 8.877218 3.035533 11.155169 1.407115 9.067936 27 C 7.977320 3.786963 9.813487 1.406565 7.738761 28 C 9.904031 4.421827 12.262284 2.431996 9.878277 29 C 9.103190 4.971237 11.050361 2.432367 8.668829 30 C 10.013339 5.234326 12.222432 2.813037 9.702569 31 C 11.233138 6.642327 13.495422 4.244750 10.769636 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878618 6.150667 4.666769 3.883867 34 H 2.655749 4.670652 5.116851 6.078343 4.152483 35 H 6.452474 4.889327 5.753959 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629771 5.959652 5.384820 7.646226 38 H 3.704292 5.724642 5.156100 5.649564 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339571 40 H 5.104226 8.546827 2.165152 10.016716 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009632 5.209697 8.222027 3.157343 43 H 7.687295 1.079842 9.870390 2.952233 8.541921 44 H 3.143247 8.543546 6.314244 8.509137 1.081153 45 H 9.040862 2.737800 11.398054 2.167582 9.458967 46 H 7.373297 4.053387 8.911921 2.150086 7.029019 47 H 10.757160 5.080140 13.251015 3.414197 10.791298 48 H 9.418605 5.912397 11.202692 3.414756 8.755700 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541879 8.419836 33 H 5.751459 4.969819 6.850361 6.206424 7.053703 34 H 7.111160 6.530294 8.327102 7.835502 8.654850 35 H 6.278469 4.732868 7.223818 5.923424 7.078357 36 H 7.726438 6.404379 8.791223 7.649932 8.764960 37 H 6.548050 5.585592 7.652548 6.843506 7.788477 38 H 6.978010 5.294869 7.828806 6.367296 7.569189 39 H 8.874043 7.086654 9.762545 8.163967 9.453057 40 H 11.187058 10.279563 12.426385 11.612944 12.629383 41 H 11.281850 9.556414 12.219912 10.639969 11.934472 42 H 9.202243 8.531736 10.309935 9.714308 10.550340 43 H 2.925390 4.330670 4.264608 5.333169 5.312874 44 H 9.625791 8.149209 10.322745 8.955453 10.020525 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370989 3.258469 0.000000 34 H 10.015310 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285345 4.772423 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102886 2.479090 4.868258 4.902487 1.773788 38 H 8.734729 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332202 4.555524 4.593097 3.573696 40 H 13.989382 4.506359 6.160430 4.656749 6.460750 41 H 13.082469 5.818784 6.625669 6.125802 5.584099 42 H 11.816746 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728048 5.461435 5.941633 44 H 10.988760 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864844 5.947531 7.128838 6.743547 46 H 4.604688 5.593552 4.493760 6.030725 3.873528 47 H 2.681454 8.978769 7.732685 9.162549 8.243654 48 H 2.681888 8.068779 6.699108 8.357968 6.136604 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583465 6.725470 8.406026 9.388541 44 H 7.341775 8.396520 3.699605 4.735682 7.230593 45 H 8.036325 6.761499 7.502175 9.376746 11.223380 46 H 5.574420 4.970714 4.392874 6.073559 9.528891 47 H 9.776803 8.567550 8.855659 10.818037 13.326406 48 H 7.894967 7.254287 6.452373 8.137885 11.955057 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.904999 4.173174 9.360457 0.000000 45 H 11.717496 9.243611 2.261380 10.099061 0.000000 46 H 8.541887 7.991250 4.803783 7.415883 4.302299 47 H 13.269027 11.115803 4.711871 11.241909 2.453859 48 H 10.584782 10.119063 6.354711 8.923365 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376945335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 1080. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3320 2889. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000581 -0.000002678 -0.000001924 2 9 0.000000359 -0.000002355 -0.000000683 3 9 -0.000000152 0.000000556 -0.000000127 4 8 -0.000000249 0.000001298 0.000000534 5 7 -0.000000381 -0.000000817 0.000002644 6 7 0.000000105 -0.000000089 -0.000001217 7 7 -0.000000447 0.000000124 0.000003413 8 7 -0.000000599 -0.000001246 0.000004936 9 7 -0.000000434 0.000002888 -0.000000027 10 6 -0.000000100 -0.000000064 0.000000062 11 6 0.000000218 -0.000000419 -0.000001468 12 6 0.000000012 -0.000001263 0.000001194 13 6 -0.000000134 0.000000067 0.000000018 14 6 0.000000191 0.000000889 -0.000002536 15 6 0.000000350 -0.000000877 -0.000001502 16 6 0.000000343 -0.000000999 -0.000000357 17 6 -0.000000082 0.000001420 0.000000505 18 6 0.000000273 -0.000000780 -0.000001414 19 6 0.000000227 -0.000000939 -0.000000259 20 6 -0.000000195 0.000001640 0.000000190 21 6 -0.000000001 -0.000002157 0.000003491 22 6 0.000000496 -0.000002259 -0.000001672 23 6 -0.000000091 0.000000404 -0.000000028 24 6 0.000000195 -0.000000021 -0.000001047 25 6 -0.000000328 -0.000000036 0.000004314 26 6 0.000000206 -0.000000688 -0.000001268 27 6 -0.000000141 0.000001394 -0.000000602 28 6 0.000000081 0.000000031 -0.000000899 29 6 -0.000000304 0.000002173 -0.000000416 30 6 -0.000000189 0.000001488 -0.000000537 31 6 -0.000000071 0.000002349 -0.000000362 32 1 0.000000424 -0.000001319 -0.000001861 33 1 0.000000007 -0.000001318 0.000001257 34 1 0.000000233 -0.000002329 0.000000793 35 1 0.000000019 0.000001796 -0.000002175 36 1 0.000000179 0.000001212 -0.000002556 37 1 0.000000367 0.000000587 -0.000003621 38 1 -0.000000344 0.000001259 0.000001559 39 1 -0.000000406 0.000002335 0.000000570 40 1 0.000000303 -0.000001853 -0.000000621 41 1 -0.000000437 0.000002643 0.000000479 42 1 0.000000023 -0.000002891 0.000003041 43 1 0.000000645 -0.000003035 -0.000001888 44 1 -0.000000799 0.000000902 0.000005364 45 1 0.000000443 -0.000001778 -0.000001656 46 1 -0.000000200 0.000001918 -0.000000476 47 1 0.000000230 -0.000000445 -0.000001160 48 1 -0.000000426 0.000003279 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005364 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000043 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 81 DE= -1.50D-11 DEPred=-2.12D-11 R= 7.08D-01 Trust test= 7.08D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00074 0.00240 0.00331 0.00350 0.00537 Eigenvalues --- 0.00732 0.00967 0.01333 0.01458 0.01495 Eigenvalues --- 0.01745 0.01815 0.01905 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02115 0.02121 0.02130 Eigenvalues --- 0.02142 0.02152 0.02162 0.02189 0.02199 Eigenvalues --- 0.02203 0.02228 0.02235 0.02272 0.02397 Eigenvalues --- 0.02447 0.02565 0.02962 0.03774 0.04538 Eigenvalues --- 0.04795 0.04926 0.05400 0.05515 0.05620 Eigenvalues --- 0.05678 0.05841 0.06002 0.06561 0.07260 Eigenvalues --- 0.07972 0.08251 0.08307 0.09418 0.12647 Eigenvalues --- 0.13847 0.15080 0.15560 0.15974 0.15998 Eigenvalues --- 0.16002 0.16003 0.16007 0.16011 0.16024 Eigenvalues --- 0.16061 0.16082 0.16123 0.16244 0.17079 Eigenvalues --- 0.18110 0.18896 0.19603 0.20061 0.21984 Eigenvalues --- 0.22401 0.22729 0.23136 0.23880 0.24001 Eigenvalues --- 0.24108 0.24418 0.24893 0.24939 0.25007 Eigenvalues --- 0.25183 0.25483 0.25758 0.25937 0.26290 Eigenvalues --- 0.26739 0.28511 0.28671 0.29379 0.30672 Eigenvalues --- 0.31584 0.31840 0.32836 0.34427 0.34441 Eigenvalues --- 0.34558 0.34673 0.34735 0.34843 0.35037 Eigenvalues --- 0.35223 0.35436 0.35481 0.35497 0.35536 Eigenvalues --- 0.35626 0.35674 0.35709 0.36001 0.36088 Eigenvalues --- 0.36163 0.40900 0.41292 0.41549 0.41830 Eigenvalues --- 0.41937 0.42838 0.44107 0.44457 0.45131 Eigenvalues --- 0.45712 0.46144 0.46469 0.46825 0.47145 Eigenvalues --- 0.47236 0.48219 0.49356 0.49547 0.51150 Eigenvalues --- 0.51316 0.52899 0.53784 0.55034 0.59601 Eigenvalues --- 0.62183 0.64362 1.25636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.02767084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.58920 0.41080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 -0.00000 0.00000 -0.00000 0.00000 2.45579 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 0.00000 2.06598 R29 2.62237 0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63594 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 0.00000 2.59812 R33 2.78610 0.00000 -0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 -0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 -0.00000 0.00000 -0.00000 2.04692 R47 2.65804 0.00000 -0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 -0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 -0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 -0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 -0.00000 0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 -0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 -0.00000 0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 0.00000 -0.00000 1.91940 A13 1.90979 0.00000 -0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A16 1.97917 -0.00000 -0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 -0.00000 -0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 -0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 -0.00000 0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 -0.00000 0.00000 1.94211 A26 1.90688 0.00000 -0.00000 0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 -0.00000 -0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 -0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 0.00000 0.00000 -0.00000 0.00000 1.91817 A33 1.89934 -0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 -0.00000 0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 -0.00000 0.00000 -0.00000 1.88977 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.229853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785101 2.573009 2 9 0 -3.575941 -1.125956 1.748580 3 9 0 -7.051387 -1.125026 -1.411084 4 8 0 -0.882151 0.266445 -1.285302 5 7 0 -2.115592 2.064143 0.705502 6 7 0 1.549897 -1.023391 0.242604 7 7 0 -1.794349 2.768369 -0.415994 8 7 0 -3.442156 3.817346 0.726067 9 7 0 8.661462 1.011299 -1.651982 10 6 0 -1.571930 -0.220245 -0.149370 11 6 0 -0.893977 -1.578996 0.258525 12 6 0 -1.436425 0.809746 1.008314 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549931 -0.934192 15 6 0 0.478254 -1.405636 0.870539 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548267 -0.266481 -1.777161 18 6 0 2.663828 -0.995032 1.065033 19 6 0 -5.327197 -1.132323 0.191433 20 6 0 -4.886037 -0.481837 -2.108331 21 6 0 -3.098640 2.706278 1.366360 22 6 0 2.423529 -1.376952 2.363744 23 6 0 -5.753536 -0.911336 -1.112614 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620988 3.804830 -0.356632 26 6 0 5.141460 -0.594419 1.261494 27 6 0 4.024931 -0.131261 -0.833890 28 6 0 6.350347 -0.188743 0.714255 29 6 0 5.229258 0.276353 -1.392274 30 6 0 6.403537 0.251197 -0.620688 31 6 0 7.648667 0.670270 -1.189753 32 1 0 -1.535273 -2.019417 1.026503 33 1 0 -0.376973 1.023144 1.163579 34 1 0 -1.864325 0.423982 1.932568 35 1 0 -0.165978 -2.147801 -1.711274 36 1 0 -1.809387 -2.719928 -1.358783 37 1 0 -0.415361 -3.512139 -0.605510 38 1 0 -1.066911 1.224730 -1.353728 39 1 0 -2.850963 0.060756 -2.538579 40 1 0 -6.007416 -1.468687 0.964111 41 1 0 -5.253124 -0.322702 -3.115596 42 1 0 -3.519732 2.338867 2.291391 43 1 0 3.112712 -1.438325 3.192791 44 1 0 -2.623628 4.572577 -1.117849 45 1 0 5.124508 -0.935436 2.290788 46 1 0 3.117014 -0.112193 -1.424319 47 1 0 7.255023 -0.211750 1.311704 48 1 0 5.267192 0.615077 -2.421844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463819 0.000000 3 F 8.794688 4.697042 0.000000 4 O 4.668649 4.289490 6.325464 0.000000 5 N 5.155646 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343472 8.759400 3.148496 4.814868 7 N 6.016602 4.798460 6.617037 2.801326 1.362676 8 N 7.243447 5.049720 6.482361 4.817482 2.198617 9 N 9.385265 12.879663 15.859242 9.579656 11.082017 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868409 12 C 3.743185 2.978669 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950441 14 C 3.921302 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157604 7.872740 3.048640 4.335279 16 C 5.267595 1.361998 3.602135 3.753326 3.516748 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437269 5.686006 19 C 6.570208 2.343426 2.353921 4.888326 4.560270 20 C 7.450214 4.123955 2.364019 4.155528 4.698408 21 C 6.043799 3.880713 6.165817 4.230476 1.347388 22 C 1.724365 6.036147 10.202296 5.190742 5.932497 23 C 7.535925 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657021 11.188022 5.226921 6.624422 25 C 7.160300 5.445779 6.711467 4.050451 2.100844 26 C 4.724799 8.747163 12.493588 6.596297 7.748670 27 C 4.999353 8.088994 11.135778 4.943824 6.700414 28 C 6.102536 10.023941 13.601477 7.517610 8.760577 29 C 6.319481 9.453199 12.360359 6.112353 7.844978 30 C 6.795677 10.348912 13.548199 7.315955 8.810285 31 C 8.223336 11.741042 14.810931 8.540905 10.043686 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341910 3.897981 7.469359 2.612435 2.077573 34 H 3.490564 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967427 2.554004 5.232807 36 H 4.789701 3.913715 5.479509 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274528 4.630904 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964480 2.577775 2.617161 5.859939 5.262515 41 H 8.406661 5.207530 2.604387 4.775194 5.490166 42 H 5.950927 3.507535 6.178953 4.903519 2.135913 43 H 2.456337 6.849920 11.162559 6.238468 6.766761 44 H 8.093215 6.449542 7.221753 4.647963 3.142443 45 H 4.454132 8.719409 12.727616 7.093157 7.995602 46 H 4.932211 7.476005 10.218727 4.019454 6.054151 47 H 6.799630 10.878255 14.591814 8.554923 9.662070 48 H 7.142311 9.930993 12.481866 6.263201 8.147735 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674219 12.650162 0.000000 10 C 3.247227 3.008716 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586756 2.448054 3.626055 10.444382 1.555467 13 C 4.697324 3.474568 4.468204 11.870337 1.542534 14 C 3.052488 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367731 4.759616 12.967197 2.584976 17 C 5.535669 3.760229 4.791143 12.277047 2.560811 18 C 1.384932 6.019300 7.781833 6.883251 4.474004 19 C 6.878146 5.297676 5.323385 14.271505 3.879441 20 C 6.873240 4.794411 5.348044 13.637172 3.858662 21 C 6.064829 2.209483 1.327574 12.259010 3.632192 22 C 2.321093 6.534610 8.004310 7.793690 4.859774 23 C 7.428950 5.449832 5.575272 14.552650 4.346410 24 C 2.463842 6.714891 8.607161 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695102 4.164698 26 C 3.757856 7.888458 9.665859 4.843251 6.870236 27 C 2.842627 6.515099 8.589665 4.844805 5.639267 28 C 4.895245 8.738310 10.580265 3.518583 7.969273 29 C 4.230823 7.516271 9.603095 3.519605 6.931636 30 C 5.091923 8.578077 10.557881 2.596063 8.003279 31 C 6.489618 9.704189 11.686780 1.164350 9.321739 32 H 3.335391 5.007076 6.147704 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466828 2.167435 34 H 4.075263 3.319155 3.931936 11.134906 2.198860 35 H 2.833048 5.338358 7.228897 9.375880 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282590 6.432908 8.040891 10.195357 3.518846 38 H 3.801317 1.947135 4.085217 9.735284 1.947685 39 H 5.317699 3.599023 5.011925 11.585574 2.724557 40 H 7.604725 6.132476 5.880422 15.105306 4.740463 41 H 7.619027 5.367093 5.931102 14.054801 4.728656 42 H 6.418991 3.239036 2.154567 12.872223 4.037363 43 H 3.364248 7.402625 8.756318 7.762803 5.882144 44 H 7.112243 2.106055 2.154156 11.845727 5.001516 45 H 4.120757 8.301531 9.920938 5.643160 7.162970 46 H 2.462676 5.782374 7.942805 5.661711 4.860387 47 H 5.860905 9.682830 11.445796 3.501050 8.947061 48 H 4.858204 7.650193 9.798807 3.502963 7.255031 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511113 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944836 2.547153 3.672468 6.174614 5.472462 22 C 3.934287 4.638759 6.242207 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591966 7.085297 5.364139 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185484 26 C 6.196922 6.730851 8.383474 6.644478 4.749359 27 C 5.242610 5.840001 7.099705 5.413405 4.136185 28 C 7.390584 7.856034 9.488037 7.724273 5.998895 29 C 6.607682 7.104834 8.370371 6.689974 5.524623 30 C 7.574717 8.026869 9.489839 7.751239 6.330706 31 C 8.951730 9.348254 10.790287 9.061105 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563855 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775411 39 H 3.787133 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107560 3.433475 5.631375 6.486651 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658976 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098838 7.350341 7.022420 45 H 6.384859 6.909141 8.651802 6.950495 4.881175 46 H 4.590373 5.244185 6.256798 4.654006 3.728596 47 H 8.329751 8.756528 10.470761 8.698836 6.895259 48 H 7.068121 7.532752 8.616787 7.017732 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855401 4.591490 5.043050 22 C 6.701228 7.351367 1.374866 8.053107 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850351 1.474339 9.307501 9.221421 25 C 4.972001 4.410593 7.279360 5.656803 5.155038 26 C 9.167891 9.211532 2.517488 10.536942 10.579182 27 C 8.153784 7.632914 2.490905 9.461274 9.008466 28 C 10.364842 10.207633 3.789930 11.727264 11.589186 29 C 9.476044 8.802713 3.773090 10.767137 10.168913 30 C 10.511092 10.032140 4.287210 11.839923 11.410737 31 C 11.858175 11.251395 5.718908 13.173081 12.621013 32 H 2.750478 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870864 4.128505 5.593717 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925770 4.969523 5.108155 4.250590 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978186 3.405497 1.083817 42 H 3.749001 4.831331 7.131287 4.441386 5.401917 43 H 7.622850 8.392990 2.219315 8.962915 9.643482 44 H 5.862600 4.970526 7.982507 6.447432 5.625536 45 H 9.291754 9.602746 2.749722 10.662278 10.943903 46 H 7.394427 6.676397 2.679860 8.657714 8.040730 47 H 11.294666 11.236332 4.664060 12.665493 12.616455 48 H 9.813429 8.882853 4.639856 11.050959 10.217121 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726478 5.711970 7.948393 0.000000 26 C 8.877209 3.035533 11.155168 1.407115 9.067928 27 C 7.977342 3.786963 9.813492 1.406565 7.738787 28 C 9.904027 4.421827 12.262283 2.431996 9.878273 29 C 9.103213 4.971237 11.050366 2.432367 8.668856 30 C 10.013349 5.234326 12.222435 2.813037 9.702581 31 C 11.233150 6.642328 13.495425 4.244750 10.769651 32 H 4.989169 4.227658 4.857716 5.705385 6.083888 33 H 3.206483 3.878617 6.150667 4.666772 3.883867 34 H 2.655749 4.670649 5.116852 6.078345 4.152483 35 H 6.452474 4.889328 5.753959 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429293 6.650975 37 H 7.053862 4.629772 5.959651 5.384818 7.646226 38 H 3.704293 5.724642 5.156100 5.649568 3.172739 39 H 4.723207 7.343027 3.376873 7.483338 4.339571 40 H 5.104225 8.546826 2.165152 10.016716 6.404861 41 H 5.822753 9.490291 2.146821 9.898797 5.619301 42 H 1.080736 7.009629 5.209698 8.222031 3.157344 43 H 7.687293 1.079842 9.870389 2.952233 8.541920 44 H 3.143247 8.543546 6.314242 8.509144 1.081153 45 H 9.040841 2.737799 11.398051 2.167582 9.458946 46 H 7.373332 4.053388 8.911928 2.150086 7.029060 47 H 10.757147 5.080140 13.251014 3.414197 10.791286 48 H 9.418638 5.912398 11.202699 3.414756 8.755741 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751452 4.969838 6.850358 6.206441 7.053710 34 H 7.111153 6.530307 8.327098 7.835514 8.654855 35 H 6.278474 4.732859 7.223821 5.923416 7.078354 36 H 7.726442 6.404371 8.791226 7.649924 8.764958 37 H 6.548057 5.585578 7.652552 6.843493 7.788472 38 H 6.978006 5.294884 7.828805 6.367312 7.569195 39 H 8.874043 7.086660 9.762546 8.163974 9.453061 40 H 11.187056 10.279567 12.426383 11.612948 12.629385 41 H 11.281850 9.556419 12.219913 10.639974 11.934475 42 H 9.202234 8.531755 10.309929 9.714329 10.550348 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625784 8.149236 10.322742 8.955483 10.020539 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258470 0.000000 34 H 10.015316 2.626676 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551942 1.775492 37 H 9.102880 2.479090 4.868258 4.902487 1.773788 38 H 8.734737 4.050846 2.617917 3.475170 3.509057 39 H 10.603447 4.332202 4.555523 4.593097 3.573696 40 H 13.989385 4.506358 6.160430 4.656749 6.460749 41 H 13.082473 5.818784 6.625669 6.125802 5.584100 42 H 11.816756 4.953045 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728047 5.461432 5.941634 44 H 10.988777 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864846 5.947514 7.128823 6.743557 46 H 4.604688 5.593550 4.493790 6.030747 3.873510 47 H 2.681454 8.978770 7.732675 9.162540 8.243661 48 H 2.681888 8.068778 6.699132 8.357987 6.136590 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314824 4.798239 2.500073 4.304213 42 H 6.468420 7.229344 4.532607 5.381975 4.737901 43 H 6.825422 5.583466 6.725470 8.406026 9.388539 44 H 7.341775 8.396520 3.699606 4.735682 7.230591 45 H 8.036334 6.761515 7.502165 9.376744 11.223375 46 H 5.574406 4.970689 4.392901 6.073569 9.528898 47 H 9.776809 8.567559 8.855654 10.818036 13.326403 48 H 7.894955 7.254267 6.452396 8.137895 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536962 7.685637 0.000000 44 H 5.904997 4.173174 9.360456 0.000000 45 H 11.717494 9.243589 2.261378 10.099040 0.000000 46 H 8.541894 7.991282 4.803784 7.415926 4.302299 47 H 13.269026 11.115790 4.711870 11.241897 2.453859 48 H 10.584789 10.119094 6.354713 8.923409 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375780127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1458 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1482 491. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000617 -0.000002670 -0.000001907 2 9 0.000000391 -0.000002381 -0.000000532 3 9 -0.000000008 0.000000580 -0.000000085 4 8 -0.000000222 0.000001228 0.000000482 5 7 -0.000000079 -0.000001178 0.000002599 6 7 0.000000217 -0.000000045 -0.000001244 7 7 -0.000000468 0.000000238 0.000003322 8 7 -0.000000359 -0.000001203 0.000004588 9 7 -0.000000369 0.000002914 -0.000000056 10 6 0.000000061 -0.000000039 0.000000138 11 6 0.000000227 -0.000000399 -0.000001491 12 6 0.000000029 -0.000001272 0.000001158 13 6 0.000000057 0.000000121 0.000000012 14 6 0.000000207 0.000000869 -0.000002544 15 6 0.000000284 -0.000000913 -0.000001471 16 6 0.000000065 -0.000001081 -0.000000251 17 6 -0.000000336 0.000001436 0.000000197 18 6 0.000000278 -0.000000830 -0.000001270 19 6 0.000000109 -0.000000918 -0.000000426 20 6 -0.000000288 0.000001580 0.000000344 21 6 -0.000000210 -0.000001824 0.000003420 22 6 0.000000489 -0.000002235 -0.000001763 23 6 0.000000006 0.000000434 -0.000000083 24 6 0.000000110 -0.000000026 -0.000001108 25 6 -0.000000636 0.000000039 0.000004659 26 6 0.000000268 -0.000000686 -0.000001279 27 6 -0.000000117 0.000001421 -0.000000617 28 6 0.000000120 0.000000058 -0.000001012 29 6 -0.000000241 0.000002176 -0.000000330 30 6 -0.000000124 0.000001506 -0.000000550 31 6 -0.000000303 0.000002270 -0.000000260 32 1 0.000000399 -0.000001334 -0.000001836 33 1 0.000000031 -0.000001318 0.000001258 34 1 0.000000202 -0.000002357 0.000000836 35 1 0.000000033 0.000001814 -0.000002185 36 1 0.000000142 0.000001208 -0.000002568 37 1 0.000000367 0.000000581 -0.000003611 38 1 -0.000000376 0.000001312 0.000001589 39 1 -0.000000358 0.000002343 0.000000581 40 1 0.000000338 -0.000001844 -0.000000620 41 1 -0.000000402 0.000002637 0.000000525 42 1 -0.000000018 -0.000002966 0.000003172 43 1 0.000000625 -0.000003025 -0.000001921 44 1 -0.000000773 0.000000820 0.000005408 45 1 0.000000444 -0.000001813 -0.000001641 46 1 -0.000000195 0.000001942 -0.000000460 47 1 0.000000207 -0.000000474 -0.000001173 48 1 -0.000000440 0.000003303 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005408 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000026 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 19 20 82 DE= 4.27D-11 DEPred=-7.23D-12 R=-5.91D+00 Trust test=-5.91D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00079 0.00240 0.00329 0.00372 0.00529 Eigenvalues --- 0.00731 0.00968 0.01327 0.01450 0.01488 Eigenvalues --- 0.01745 0.01804 0.01896 0.02002 0.02018 Eigenvalues --- 0.02081 0.02089 0.02115 0.02121 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02187 0.02195 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02397 Eigenvalues --- 0.02447 0.02565 0.02956 0.03775 0.04629 Eigenvalues --- 0.04781 0.04910 0.05404 0.05514 0.05620 Eigenvalues --- 0.05699 0.05841 0.05943 0.06552 0.07261 Eigenvalues --- 0.07982 0.08212 0.08305 0.09419 0.12628 Eigenvalues --- 0.13863 0.15081 0.15500 0.15972 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16012 0.16026 Eigenvalues --- 0.16056 0.16084 0.16121 0.16248 0.17075 Eigenvalues --- 0.18115 0.18855 0.19603 0.20201 0.21986 Eigenvalues --- 0.22408 0.22736 0.23055 0.23881 0.24008 Eigenvalues --- 0.24040 0.24412 0.24913 0.24941 0.25027 Eigenvalues --- 0.25161 0.25480 0.25757 0.25941 0.26300 Eigenvalues --- 0.26688 0.28500 0.28730 0.29402 0.30623 Eigenvalues --- 0.31554 0.31836 0.33141 0.34430 0.34479 Eigenvalues --- 0.34559 0.34683 0.34733 0.34852 0.35037 Eigenvalues --- 0.35226 0.35436 0.35472 0.35496 0.35537 Eigenvalues --- 0.35627 0.35674 0.35701 0.36016 0.36076 Eigenvalues --- 0.36220 0.40859 0.41265 0.41569 0.41754 Eigenvalues --- 0.41928 0.42859 0.44164 0.44615 0.45199 Eigenvalues --- 0.45690 0.46143 0.46447 0.46824 0.47155 Eigenvalues --- 0.47189 0.48192 0.49353 0.49535 0.50944 Eigenvalues --- 0.51299 0.52861 0.53734 0.54993 0.59507 Eigenvalues --- 0.62214 0.64148 1.25475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.21033015D-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: 0.59218 0.40782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 0.00000 2.54619 R10 2.45579 0.00000 -0.00000 0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 -0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 0.00000 2.90994 R20 2.85820 0.00000 -0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 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-3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.009299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785101 2.573010 2 9 0 -3.575942 -1.125955 1.748581 3 9 0 -7.051387 -1.125026 -1.411085 4 8 0 -0.882150 0.266443 -1.285301 5 7 0 -2.115591 2.064143 0.705501 6 7 0 1.549896 -1.023392 0.242605 7 7 0 -1.794347 2.768369 -0.415996 8 7 0 -3.442155 3.817347 0.726063 9 7 0 8.661460 1.011302 -1.651983 10 6 0 -1.571930 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258527 12 6 0 -1.436425 0.809747 1.008314 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817066 -2.549933 -0.934189 15 6 0 0.478253 -1.405636 0.870541 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548267 -0.266483 -1.777161 18 6 0 2.663828 -0.995032 1.065033 19 6 0 -5.327197 -1.132322 0.191432 20 6 0 -4.886037 -0.481839 -2.108331 21 6 0 -3.098639 2.706279 1.366358 22 6 0 2.423530 -1.376951 2.363745 23 6 0 -5.753536 -0.911337 -1.112614 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620985 3.804830 -0.356636 26 6 0 5.141462 -0.594428 1.261491 27 6 0 4.024928 -0.131252 -0.833886 28 6 0 6.350349 -0.188750 0.714252 29 6 0 5.229255 0.276363 -1.392271 30 6 0 6.403536 0.251199 -0.620688 31 6 0 7.648666 0.670272 -1.189753 32 1 0 -1.535273 -2.019417 1.026505 33 1 0 -0.376973 1.023144 1.163579 34 1 0 -1.864325 0.423983 1.932567 35 1 0 -0.165978 -2.147803 -1.711271 36 1 0 -1.809387 -2.719930 -1.358780 37 1 0 -0.415361 -3.512140 -0.605506 38 1 0 -1.066911 1.224728 -1.353729 39 1 0 -2.850962 0.060754 -2.538579 40 1 0 -6.007417 -1.468686 0.964111 41 1 0 -5.253123 -0.322704 -3.115596 42 1 0 -3.519732 2.338869 2.291388 43 1 0 3.112712 -1.438323 3.192792 44 1 0 -2.623625 4.572576 -1.117853 45 1 0 5.124511 -0.935452 2.290782 46 1 0 3.117010 -0.112178 -1.424313 47 1 0 7.255026 -0.211764 1.311698 48 1 0 5.267187 0.615094 -2.421839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668649 4.289490 6.325463 0.000000 5 N 5.155647 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814867 7 N 6.016602 4.798461 6.617038 2.801326 1.362676 8 N 7.243448 5.049721 6.482361 4.817482 2.198617 9 N 9.385265 12.879663 15.859240 9.579654 11.082014 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868409 12 C 3.743185 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026638 4.437269 5.686006 19 C 6.570209 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364019 4.155528 4.698408 21 C 6.043800 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190742 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624421 25 C 7.160301 5.445780 6.711468 4.050451 2.100844 26 C 4.724799 8.747166 12.493588 6.596298 7.748674 27 C 4.999353 8.088993 11.135776 4.943820 6.700407 28 C 6.102536 10.023943 13.601477 7.517610 8.760579 29 C 6.319481 9.453198 12.360357 6.112349 7.844971 30 C 6.795677 10.348912 13.548198 7.315953 8.810283 31 C 8.223336 11.741042 14.810929 8.540903 10.043684 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341910 3.897982 7.469360 2.612435 2.077573 34 H 3.490566 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964132 6.967427 2.554004 5.232807 36 H 4.789701 3.913714 5.479509 3.127873 5.219423 37 H 3.803962 4.607046 7.098176 3.867519 5.975321 38 H 5.274528 4.630904 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507535 6.178953 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238467 6.766760 44 H 8.093215 6.449543 7.221754 4.647963 3.142443 45 H 4.454132 8.719413 12.727618 7.093159 7.995610 46 H 4.932211 7.476002 10.218725 4.019448 6.054139 47 H 6.799630 10.878258 14.591814 8.554924 9.662076 48 H 7.142311 9.930991 12.481863 6.263196 8.147724 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674215 12.650158 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586756 2.448054 3.626055 10.444380 1.555467 13 C 4.697323 3.474568 4.468205 11.870335 1.542534 14 C 3.052488 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967197 2.584976 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878146 5.297677 5.323386 14.271504 3.879441 20 C 6.873239 4.794412 5.348045 13.637170 3.858662 21 C 6.064829 2.209483 1.327574 12.259007 3.632192 22 C 2.321093 6.534610 8.004310 7.793689 4.859774 23 C 7.428950 5.449833 5.575273 14.552648 4.346410 24 C 2.463842 6.714889 8.607160 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695097 4.164699 26 C 3.757856 7.888461 9.665863 4.843251 6.870237 27 C 2.842627 6.515090 8.589657 4.844805 5.639264 28 C 4.895245 8.738312 10.580268 3.518583 7.969274 29 C 4.230823 7.516262 9.603086 3.519605 6.931633 30 C 5.091923 8.578073 10.557878 2.596063 8.003278 31 C 6.489618 9.704185 11.686776 1.164350 9.321738 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466826 2.167435 34 H 4.075264 3.319155 3.931936 11.134905 2.198860 35 H 2.833048 5.338358 7.228897 9.375880 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282590 6.432908 8.040892 10.195358 3.518846 38 H 3.801316 1.947135 4.085216 9.735281 1.947684 39 H 5.317698 3.599024 5.011925 11.585571 2.724557 40 H 7.604725 6.132477 5.880423 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054799 4.728656 42 H 6.418991 3.239036 2.154567 12.872220 4.037363 43 H 3.364248 7.402624 8.756318 7.762802 5.882144 44 H 7.112241 2.106055 2.154156 11.845721 5.001516 45 H 4.120756 8.301538 9.920948 5.643160 7.162973 46 H 2.462676 5.782359 7.942791 5.661711 4.860382 47 H 5.860905 9.682834 11.445802 3.501050 8.947063 48 H 4.858204 7.650181 9.798793 3.502963 7.255028 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944836 2.547153 3.672468 6.174614 5.472462 22 C 3.934287 4.638759 6.242207 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591965 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730854 8.383475 6.644476 4.749359 27 C 5.242610 5.839996 7.099703 5.413408 4.136185 28 C 7.390584 7.856036 9.488037 7.724271 5.998895 29 C 6.607682 7.104829 8.370368 6.689976 5.524623 30 C 7.574717 8.026868 9.489838 7.751239 6.330706 31 C 8.951730 9.348252 10.790286 9.061106 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022420 45 H 6.384858 6.909148 8.651804 6.950491 4.881175 46 H 4.590373 5.244176 6.256794 4.654012 3.728596 47 H 8.329751 8.756532 10.470762 8.698834 6.895259 48 H 7.068121 7.532745 8.616783 7.017737 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855401 4.591490 5.043050 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972002 4.410593 7.279359 5.656804 5.155039 26 C 9.167892 9.211532 2.517488 10.536943 10.579182 27 C 8.153782 7.632911 2.490905 9.461272 9.008464 28 C 10.364843 10.207633 3.789930 11.727265 11.589186 29 C 9.476042 8.802710 3.773090 10.767135 10.168911 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858174 11.251393 5.718908 13.173080 12.621011 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925770 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131287 4.441386 5.401917 43 H 7.622851 8.392990 2.219315 8.962916 9.643483 44 H 5.862601 4.970527 7.982506 6.447433 5.625537 45 H 9.291756 9.602747 2.749722 10.662281 10.943904 46 H 7.394424 6.676393 2.679860 8.657711 8.040727 47 H 11.294668 11.236333 4.664060 12.665495 12.616455 48 H 9.813426 8.882849 4.639856 11.050956 10.217118 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829240 2.544865 9.850678 0.000000 25 C 2.098493 7.726478 5.711971 7.948391 0.000000 26 C 8.877214 3.035533 11.155168 1.407115 9.067932 27 C 7.977335 3.786963 9.813490 1.406565 7.738778 28 C 9.904030 4.421827 12.262284 2.431996 9.878275 29 C 9.103205 4.971237 11.050364 2.432367 8.668847 30 C 10.013346 5.234326 12.222434 2.813037 9.702577 31 C 11.233147 6.642328 13.495423 4.244750 10.769646 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666772 3.883867 34 H 2.655749 4.670651 5.116852 6.078346 4.152483 35 H 6.452474 4.889327 5.753959 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429293 6.650976 37 H 7.053862 4.629772 5.959652 5.384818 7.646226 38 H 3.704293 5.724641 5.156100 5.649566 3.172739 39 H 4.723207 7.343027 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404862 41 H 5.822753 9.490291 2.146821 9.898796 5.619302 42 H 1.080736 7.009630 5.209697 8.222031 3.157344 43 H 7.687293 1.079842 9.870390 2.952233 8.541919 44 H 3.143247 8.543545 6.314244 8.509141 1.081153 45 H 9.040850 2.737799 11.398052 2.167582 9.458954 46 H 7.373319 4.053388 8.911924 2.150086 7.029045 47 H 10.757153 5.080140 13.251014 3.414197 10.791292 48 H 9.418627 5.912398 11.202696 3.414756 8.755726 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751456 4.969832 6.850360 6.206436 7.053709 34 H 7.111157 6.530303 8.327100 7.835511 8.654854 35 H 6.278472 4.732862 7.223820 5.923418 7.078355 36 H 7.726440 6.404374 8.791224 7.649927 8.764958 37 H 6.548053 5.585583 7.652549 6.843497 7.788473 38 H 6.978007 5.294879 7.828806 6.367306 7.569193 39 H 8.874043 7.086657 9.762545 8.163971 9.453058 40 H 11.187058 10.279566 12.426385 11.612947 12.629384 41 H 11.281849 9.556416 12.219912 10.639971 11.934473 42 H 9.202239 8.531749 10.309933 9.714322 10.550347 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625786 8.149226 10.322743 8.955472 10.020534 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370995 3.258469 0.000000 34 H 10.015315 2.626676 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772424 0.000000 36 H 10.048722 2.501088 4.735473 4.551942 1.775492 37 H 9.102881 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332202 4.555523 4.593097 3.573696 40 H 13.989384 4.506359 6.160431 4.656749 6.460749 41 H 13.082470 5.818784 6.625669 6.125802 5.584099 42 H 11.816754 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728047 5.461433 5.941634 44 H 10.988771 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864845 5.947521 7.128830 6.743553 46 H 4.604688 5.593551 4.493779 6.030739 3.873516 47 H 2.681454 8.978769 7.732680 9.162545 8.243658 48 H 2.681888 8.068778 6.699124 8.357981 6.136595 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737901 43 H 6.825422 5.583466 6.725469 8.406025 9.388541 44 H 7.341776 8.396521 3.699606 4.735682 7.230592 45 H 8.036331 6.761508 7.502169 9.376744 11.223378 46 H 5.574411 4.970698 4.392891 6.073564 9.528896 47 H 9.776806 8.567555 8.855656 10.818036 13.326405 48 H 7.894959 7.254273 6.452387 8.137890 11.955061 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904998 4.173174 9.360455 0.000000 45 H 11.717495 9.243599 2.261379 10.099048 0.000000 46 H 8.541890 7.991271 4.803784 7.415910 4.302299 47 H 13.269026 11.115797 4.711871 11.241902 2.453859 48 H 10.584786 10.119084 6.354712 8.923393 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375839807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 821. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2870 1682. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 2 cycles NFock= 2 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 0.000000667 -0.000002662 -0.000001901 2 9 0.000000438 -0.000002390 -0.000000477 3 9 0.000000058 0.000000586 -0.000000068 4 8 -0.000000220 0.000001220 0.000000468 5 7 0.000000025 -0.000001243 0.000002525 6 7 0.000000308 -0.000000027 -0.000001293 7 7 -0.000000444 0.000000243 0.000003287 8 7 -0.000000294 -0.000001197 0.000004492 9 7 -0.000000425 0.000002895 -0.000000030 10 6 0.000000117 -0.000000021 0.000000127 11 6 0.000000222 -0.000000416 -0.000001520 12 6 0.000000010 -0.000001280 0.000001162 13 6 0.000000149 0.000000136 0.000000062 14 6 0.000000196 0.000000860 -0.000002535 15 6 0.000000213 -0.000000911 -0.000001407 16 6 -0.000000042 -0.000001106 -0.000000243 17 6 -0.000000430 0.000001438 0.000000078 18 6 0.000000293 -0.000000840 -0.000001174 19 6 0.000000073 -0.000000912 -0.000000498 20 6 -0.000000323 0.000001562 0.000000406 21 6 -0.000000314 -0.000001703 0.000003441 22 6 0.000000496 -0.000002219 -0.000001831 23 6 0.000000019 0.000000447 -0.000000098 24 6 0.000000087 -0.000000030 -0.000001106 25 6 -0.000000726 0.000000012 0.000004791 26 6 0.000000189 -0.000000693 -0.000001282 27 6 -0.000000138 0.000001389 -0.000000559 28 6 0.000000117 0.000000018 -0.000000866 29 6 -0.000000387 0.000002166 -0.000000425 30 6 -0.000000195 0.000001477 -0.000000505 31 6 -0.000000016 0.000002366 -0.000000391 32 1 0.000000376 -0.000001336 -0.000001827 33 1 0.000000038 -0.000001317 0.000001254 34 1 0.000000185 -0.000002365 0.000000862 35 1 0.000000043 0.000001821 -0.000002197 36 1 0.000000129 0.000001207 -0.000002573 37 1 0.000000369 0.000000582 -0.000003609 38 1 -0.000000379 0.000001339 0.000001586 39 1 -0.000000346 0.000002345 0.000000581 40 1 0.000000353 -0.000001841 -0.000000619 41 1 -0.000000383 0.000002640 0.000000539 42 1 -0.000000025 -0.000002996 0.000003210 43 1 0.000000597 -0.000003031 -0.000001944 44 1 -0.000000761 0.000000798 0.000005414 45 1 0.000000450 -0.000001788 -0.000001644 46 1 -0.000000180 0.000001930 -0.000000472 47 1 0.000000230 -0.000000450 -0.000001167 48 1 -0.000000416 0.000003296 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005414 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000046 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 83 DE= -3.23D-11 DEPred=-2.01D-12 R= 1.61D+01 Trust test= 1.61D+01 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00073 0.00239 0.00336 0.00352 0.00537 Eigenvalues --- 0.00731 0.00967 0.01334 0.01457 0.01492 Eigenvalues --- 0.01745 0.01810 0.01904 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02115 0.02121 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02197 Eigenvalues --- 0.02202 0.02228 0.02235 0.02272 0.02397 Eigenvalues --- 0.02447 0.02563 0.02962 0.03775 0.04574 Eigenvalues --- 0.04790 0.04919 0.05399 0.05515 0.05620 Eigenvalues --- 0.05686 0.05837 0.05997 0.06559 0.07259 Eigenvalues --- 0.07957 0.08234 0.08307 0.09423 0.12659 Eigenvalues --- 0.13870 0.15082 0.15568 0.15973 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16030 Eigenvalues --- 0.16055 0.16083 0.16121 0.16252 0.17100 Eigenvalues --- 0.18114 0.18882 0.19606 0.20080 0.21989 Eigenvalues --- 0.22406 0.22733 0.23101 0.23880 0.24008 Eigenvalues --- 0.24066 0.24410 0.24913 0.24948 0.25048 Eigenvalues --- 0.25150 0.25478 0.25760 0.25939 0.26306 Eigenvalues --- 0.26721 0.28517 0.28718 0.29451 0.30581 Eigenvalues --- 0.31564 0.31834 0.32830 0.34430 0.34481 Eigenvalues --- 0.34559 0.34671 0.34737 0.34834 0.35032 Eigenvalues --- 0.35226 0.35436 0.35492 0.35500 0.35537 Eigenvalues --- 0.35630 0.35677 0.35698 0.36032 0.36068 Eigenvalues --- 0.36171 0.40927 0.41317 0.41483 0.41856 Eigenvalues --- 0.41932 0.42911 0.44186 0.44722 0.45369 Eigenvalues --- 0.45732 0.46139 0.46429 0.46846 0.47167 Eigenvalues --- 0.47198 0.48177 0.49370 0.49537 0.50945 Eigenvalues --- 0.51397 0.52891 0.53765 0.54983 0.59378 Eigenvalues --- 0.62082 0.64218 1.25617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.34365400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34431950D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02758 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 -0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 -0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 -0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07130 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13830 D30 -0.92236 -0.00000 0.00000 0.00000 0.00000 -0.92236 D31 1.25291 0.00000 0.00000 0.00000 0.00000 1.25291 D32 -2.98310 -0.00000 0.00000 0.00000 0.00000 -2.98310 D33 -2.99005 -0.00000 0.00000 0.00000 0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 0.00000 0.00000 -0.81478 D35 1.23240 -0.00000 0.00000 0.00000 0.00000 1.23240 D36 1.17194 -0.00000 0.00000 0.00000 0.00000 1.17194 D37 -2.93598 0.00000 0.00000 0.00000 0.00000 -2.93597 D38 -0.88880 -0.00000 0.00000 0.00000 0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 -0.00000 0.00000 0.00000 0.00000 -0.93642 D41 -3.03653 -0.00000 0.00000 0.00000 0.00000 -3.03653 D42 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D43 1.11043 0.00000 0.00000 0.00000 0.00000 1.11044 D44 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D45 -0.97639 -0.00000 0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 0.00000 0.00000 0.00000 0.00000 -3.06268 D47 1.12039 0.00000 0.00000 0.00000 0.00000 1.12039 D48 -3.10015 0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08110 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12105 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 -0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96327 -0.00000 0.00000 -0.00001 -0.00001 1.96326 D64 -1.21808 -0.00000 0.00000 -0.00001 -0.00001 -1.21809 D65 -2.13021 -0.00000 0.00000 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0.00000 3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13865 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D87 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D88 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D89 -3.07700 -0.00000 0.00000 -0.00005 -0.00005 -3.07705 D90 0.06525 -0.00000 0.00000 -0.00005 -0.00005 0.06520 D91 0.06713 -0.00000 0.00000 -0.00005 -0.00005 0.06708 D92 -3.07381 -0.00000 0.00000 -0.00005 -0.00005 -3.07386 D93 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D102 0.00815 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14140 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00391 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.751356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785100 2.573004 2 9 0 -3.575940 -1.125968 1.748576 3 9 0 -7.051387 -1.125022 -1.411088 4 8 0 -0.882152 0.266454 -1.285299 5 7 0 -2.115595 2.064141 0.705515 6 7 0 1.549898 -1.023392 0.242599 7 7 0 -1.794351 2.768375 -0.415977 8 7 0 -3.442164 3.817341 0.726086 9 7 0 8.661469 1.011280 -1.651987 10 6 0 -1.571930 -0.220242 -0.149370 11 6 0 -0.893976 -1.578994 0.258518 12 6 0 -1.436426 0.809744 1.008320 13 6 0 -3.058004 -0.467614 -0.480735 14 6 0 -0.817062 -2.549923 -0.934205 15 6 0 0.478254 -1.405636 0.870534 16 6 0 -3.986880 -0.904016 0.469159 17 6 0 -3.548269 -0.266471 -1.777160 18 6 0 2.663828 -0.995030 1.065030 19 6 0 -5.327196 -1.132327 0.191428 20 6 0 -4.886039 -0.481827 -2.108331 21 6 0 -3.098645 2.706271 1.366375 22 6 0 2.423528 -1.376949 2.363741 23 6 0 -5.753536 -0.911333 -1.112616 24 6 0 3.958287 -0.571922 0.500201 25 6 0 -2.620994 3.804833 -0.356612 26 6 0 5.141452 -0.594373 1.261508 27 6 0 4.024943 -0.131311 -0.833907 28 6 0 6.350341 -0.188701 0.714269 29 6 0 5.229271 0.276298 -1.392293 30 6 0 6.403541 0.251188 -0.620691 31 6 0 7.648673 0.670256 -1.189756 32 1 0 -1.535272 -2.019421 1.026493 33 1 0 -0.376974 1.023141 1.163585 34 1 0 -1.864325 0.423974 1.932572 35 1 0 -0.165976 -2.147787 -1.711284 36 1 0 -1.809383 -2.719920 -1.358796 37 1 0 -0.415355 -3.512131 -0.605528 38 1 0 -1.066915 1.224740 -1.353721 39 1 0 -2.850965 0.060772 -2.538577 40 1 0 -6.007415 -1.468696 0.964105 41 1 0 -5.253126 -0.322685 -3.115595 42 1 0 -3.519738 2.338853 2.291403 43 1 0 3.112709 -1.438324 3.192789 44 1 0 -2.623634 4.572583 -1.117825 45 1 0 5.124492 -0.935346 2.290816 46 1 0 3.117033 -0.112278 -1.424348 47 1 0 7.255010 -0.211672 1.311730 48 1 0 5.267213 0.614983 -2.421875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463816 0.000000 3 F 8.794686 4.697042 0.000000 4 O 4.668646 4.289490 6.325463 0.000000 5 N 5.155638 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759402 3.148500 4.814872 7 N 6.016595 4.798463 6.617039 2.801327 1.362676 8 N 7.243440 5.049721 6.482357 4.817481 2.198617 9 N 9.385266 12.879668 15.859245 9.579662 11.082032 10 C 3.912031 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743178 2.978670 6.412849 2.421378 1.458243 13 C 5.064390 2.381494 4.152692 2.433210 2.950442 14 C 3.921305 4.103214 6.412844 2.838923 5.066010 15 C 1.767061 4.157603 7.872740 3.048640 4.335278 16 C 5.267592 1.361999 3.602135 3.753326 3.516750 17 C 6.308914 3.629093 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026638 4.437271 5.686006 19 C 6.570206 2.343426 2.353921 4.888326 4.560272 20 C 7.450212 4.123955 2.364018 4.155528 4.698408 21 C 6.043792 3.880714 6.165815 4.230475 1.347388 22 C 1.724365 6.036144 10.202294 5.190741 5.932491 23 C 7.535923 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188023 5.226924 6.624426 25 C 7.160293 5.445781 6.711466 4.050450 2.100844 26 C 4.724799 8.747157 12.493585 6.596291 7.748648 27 C 4.999353 8.089004 11.135784 4.943840 6.700450 28 C 6.102536 10.023937 13.601476 7.517606 8.760562 29 C 6.319482 9.453209 12.360365 6.112368 7.845013 30 C 6.795677 10.348915 13.548202 7.315960 8.810295 31 C 8.223337 11.741046 14.810934 8.540911 10.043699 32 H 2.778627 2.341792 6.096661 3.316047 4.137062 33 H 3.341902 3.897982 7.469359 2.612434 2.077573 34 H 3.490556 2.316420 6.362787 3.368111 2.063723 35 H 4.398463 4.964132 6.967428 2.554004 5.232807 36 H 4.789704 3.913715 5.479510 3.127873 5.219424 37 H 3.803968 4.607047 7.098178 3.867518 5.975321 38 H 5.274525 4.630904 6.429508 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342912 3.883090 40 H 6.964478 2.577776 2.617160 5.859939 5.262516 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950919 3.507535 6.178949 4.903518 2.135913 43 H 2.456336 6.849916 11.162557 6.238466 6.766754 44 H 8.093208 6.449543 7.221752 4.647961 3.142443 45 H 4.454133 8.719397 12.727611 7.093144 7.995558 46 H 4.932211 7.476022 10.218737 4.019485 6.054214 47 H 6.799630 10.878247 14.591810 8.554915 9.662041 48 H 7.142312 9.931008 12.481875 6.263224 8.147789 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970448 2.262725 0.000000 9 N 7.635691 10.674234 12.650183 0.000000 10 C 3.247230 3.008717 4.535005 10.416188 0.000000 11 C 2.506286 4.490572 5.986010 10.082959 1.572324 12 C 3.586760 2.448054 3.626056 10.444392 1.555467 13 C 4.697326 3.474570 4.468202 11.870341 1.542534 14 C 3.052485 5.432122 7.084474 10.150858 2.571615 15 C 1.299551 4.923638 6.532230 8.897730 2.578491 16 C 5.542697 4.367734 4.759615 12.967202 2.584977 17 C 5.535672 3.760230 4.791139 12.277052 2.560811 18 C 1.384932 6.019299 7.781834 6.883252 4.474004 19 C 6.878148 5.297679 5.323384 14.271509 3.879441 20 C 6.873242 4.794413 5.348040 13.637176 3.858662 21 C 6.064834 2.209483 1.327574 12.259028 3.632192 22 C 2.321093 6.534603 8.004305 7.793691 4.859772 23 C 7.428952 5.449835 5.575269 14.552654 4.346410 24 C 2.463842 6.714894 8.607167 5.409100 5.579330 25 C 6.408366 1.327067 1.358938 11.695122 4.164698 26 C 3.757857 7.888434 9.665835 4.843252 6.870229 27 C 2.842625 6.515138 8.589710 4.844806 5.639281 28 C 4.895246 8.738293 10.580249 3.518584 7.969269 29 C 4.230822 7.516310 9.603140 3.519605 6.931649 30 C 5.091923 8.578087 10.557896 2.596064 8.003283 31 C 6.489618 9.704203 11.686799 1.164350 9.321744 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957930 2.747693 4.170653 9.466839 2.167434 34 H 4.075267 3.319155 3.931936 11.134915 2.198861 35 H 2.833046 5.338359 7.228895 9.375874 2.851616 36 H 4.089920 5.568708 7.053260 11.119648 2.787021 37 H 3.282585 6.432909 8.040891 10.195345 3.518847 38 H 3.801322 1.947135 4.085215 9.735296 1.947684 39 H 5.317702 3.599024 5.011920 11.585579 2.724557 40 H 7.604726 6.132480 5.880421 15.105310 4.740463 41 H 7.619029 5.367095 5.931097 14.054805 4.728656 42 H 6.418995 3.239036 2.154567 12.872240 4.037362 43 H 3.364248 7.402618 8.756312 7.762806 5.882142 44 H 7.112247 2.106055 2.154155 11.845748 5.001515 45 H 4.120760 8.301486 9.920887 5.643160 7.162957 46 H 2.462672 5.782445 7.942879 5.661711 4.860412 47 H 5.860906 9.682798 11.445761 3.501050 8.947053 48 H 4.858202 7.650256 9.798877 3.502964 7.255051 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837471 4.511113 17 C 3.593323 3.657460 1.400549 3.658445 4.951855 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944837 2.547153 3.672466 6.174614 5.472462 22 C 3.934287 4.638754 6.242205 4.770088 2.452464 23 C 5.093242 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591969 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185483 26 C 6.196923 6.730834 8.383470 6.644488 4.749360 27 C 5.242608 5.840029 7.099716 5.413386 4.136184 28 C 7.390585 7.856023 9.488034 7.724280 5.998896 29 C 6.607680 7.104860 8.370381 6.689956 5.524622 30 C 7.574717 8.026877 9.489843 7.751234 6.330707 31 C 8.951730 9.348263 10.790292 9.061100 7.743967 32 H 1.093170 2.830949 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591573 34 H 2.784945 1.089108 2.836168 4.261365 3.156434 35 H 2.175691 4.213939 3.563855 1.090633 2.762536 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426520 2.755104 3.806113 3.775411 39 H 3.787134 3.891318 2.134660 3.677840 4.985588 40 H 5.163069 5.107561 3.433475 5.631376 6.486651 41 H 5.653772 5.732038 3.432499 5.421966 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658976 43 H 4.968225 5.524522 7.246706 5.806102 3.512021 44 H 6.536661 4.482065 5.098837 7.350341 7.022419 45 H 6.384863 6.909108 8.651792 6.950516 4.881178 46 H 4.590369 5.244234 6.256817 4.653972 3.728593 47 H 8.329753 8.756506 10.470754 8.698849 6.895261 48 H 7.068118 7.532792 8.616802 7.017706 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870152 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824673 4.349846 6.855402 4.591489 5.043046 22 C 6.701226 7.351366 1.374866 8.053105 8.615708 23 C 2.371317 2.391793 8.694894 1.389653 1.388696 24 C 7.952164 7.850353 1.474339 9.307502 9.221423 25 C 4.972001 4.410590 7.279361 5.656803 5.155036 26 C 9.167886 9.211529 2.517489 10.536938 10.579180 27 C 8.153794 7.632924 2.490904 9.461282 9.008474 28 C 10.364839 10.207631 3.789931 11.727262 11.589185 29 C 9.476053 8.802723 3.773090 10.767145 10.168921 30 C 10.511095 10.032144 4.287210 11.839927 11.410741 31 C 11.858179 11.251400 5.718909 13.173085 12.621017 32 H 2.750478 3.871106 4.322418 3.982833 4.839313 33 H 4.150612 4.513113 3.650919 5.485967 5.770790 34 H 2.900064 4.132129 4.823938 4.176737 5.126414 35 H 4.571718 3.870865 4.128506 5.593717 5.021161 36 H 3.373487 3.036143 5.372132 4.159165 3.877715 37 H 4.551154 4.660706 4.313691 5.515868 5.606084 38 H 4.047306 2.925769 4.969526 5.108155 4.250589 39 H 3.356724 1.083086 6.671855 3.874033 2.149662 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168203 8.978187 3.405497 1.083817 42 H 3.748999 4.831328 7.131287 4.441384 5.401913 43 H 7.622847 8.392988 2.219315 8.962912 9.643481 44 H 5.862601 4.970524 7.982508 6.447432 5.625534 45 H 9.291744 9.602739 2.749723 10.662271 10.943897 46 H 7.394443 6.676413 2.679860 8.657727 8.040743 47 H 11.294660 11.236328 4.664060 12.665488 12.616451 48 H 9.813443 8.882867 4.639856 11.050971 10.217133 21 22 23 24 25 21 C 0.000000 22 C 6.939871 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829246 2.544865 9.850680 0.000000 25 C 2.098493 7.726472 5.711969 7.948398 0.000000 26 C 8.877187 3.035532 11.155165 1.407115 9.067904 27 C 7.977381 3.786964 9.813499 1.406565 7.738831 28 C 9.904011 4.421827 12.262282 2.431996 9.878256 29 C 9.103252 4.971239 11.050373 2.432367 8.668901 30 C 10.013362 5.234327 12.222438 2.813037 9.702596 31 C 11.233166 6.642329 13.495429 4.244751 10.769668 32 H 4.989170 4.227658 4.857716 5.705385 6.083888 33 H 3.206484 3.878610 6.150667 4.666775 3.883868 34 H 2.655749 4.670644 5.116853 6.078347 4.152483 35 H 6.452473 4.889331 5.753960 4.937972 6.579964 36 H 6.207439 5.794687 4.346025 6.429291 6.650976 37 H 7.053862 4.629775 5.959654 5.384813 7.646225 38 H 3.704292 5.724640 5.156099 5.649573 3.172738 39 H 4.723204 7.343027 3.376873 7.483341 4.339567 40 H 5.104225 8.546824 2.165151 10.016717 6.404862 41 H 5.822749 9.490290 2.146821 9.898799 5.619298 42 H 1.080737 7.009623 5.209694 8.222035 3.157344 43 H 7.687286 1.079841 9.870387 2.952234 8.541913 44 H 3.143247 8.543539 6.314242 8.509149 1.081153 45 H 9.040793 2.737798 11.398045 2.167583 9.458896 46 H 7.373398 4.053389 8.911940 2.150086 7.029137 47 H 10.757116 5.080140 13.251009 3.414197 10.791251 48 H 9.418699 5.912399 11.202710 3.414756 8.755812 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459620 1.431714 32 H 6.831151 6.159710 8.101352 7.541875 8.419835 33 H 5.751432 4.969870 6.850344 6.206470 7.053719 34 H 7.111137 6.530331 8.327087 7.835537 8.654862 35 H 6.278486 4.732839 7.223830 5.923397 7.078350 36 H 7.726452 6.404355 8.791233 7.649909 8.764954 37 H 6.548072 5.585548 7.652561 6.843464 7.788463 38 H 6.977995 5.294912 7.828799 6.367338 7.569205 39 H 8.874041 7.086671 9.762545 8.163985 9.453065 40 H 11.187052 10.279575 12.426381 11.612956 12.629387 41 H 11.281848 9.556426 12.219912 10.639981 11.934478 42 H 9.202212 8.531792 10.309914 9.714366 10.550361 43 H 2.925389 4.330674 4.264608 5.333174 5.312877 44 H 9.625758 8.149282 10.322723 8.955530 10.020554 45 H 1.084447 3.408720 2.132061 3.878705 3.394217 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371007 3.258470 0.000000 34 H 10.015325 2.626677 1.778357 0.000000 35 H 8.323587 3.063800 4.285345 4.772424 0.000000 36 H 10.048716 2.501088 4.735473 4.551943 1.775492 37 H 9.102869 2.479091 4.868257 4.902488 1.773788 38 H 8.734748 4.050846 2.617917 3.475170 3.509057 39 H 10.603452 4.332202 4.555523 4.593098 3.573698 40 H 13.989388 4.506358 6.160431 4.656750 6.460750 41 H 13.082477 5.818783 6.625668 6.125802 5.584100 42 H 11.816772 4.953045 3.588876 2.556543 6.884705 43 H 6.650398 5.160836 4.728040 5.461426 5.941637 44 H 10.988796 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864851 5.947474 7.128790 6.743580 46 H 4.604688 5.593545 4.493847 6.030788 3.873471 47 H 2.681455 8.978773 7.732651 9.162519 8.243675 48 H 2.681888 8.068774 6.699176 8.358022 6.136561 36 37 38 39 40 36 H 0.000000 37 H 1.771533 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195156 4.736509 2.437527 0.000000 40 H 4.958316 6.157151 6.085676 4.956938 0.000000 41 H 4.548894 6.314826 4.798237 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381971 4.737899 43 H 6.825423 5.583469 6.725468 8.406025 9.388536 44 H 7.341775 8.396520 3.699604 4.735678 7.230592 45 H 8.036355 6.761548 7.502142 9.376738 11.223367 46 H 5.574376 4.970637 4.392952 6.073587 9.528910 47 H 9.776821 8.567579 8.855639 10.818032 13.326397 48 H 7.894931 7.254224 6.452436 8.137910 11.955075 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536961 7.685630 0.000000 44 H 5.904994 4.173174 9.360450 0.000000 45 H 11.717490 9.243543 2.261374 10.098988 0.000000 46 H 8.541905 7.991344 4.803787 7.416005 4.302299 47 H 13.269023 11.115760 4.711870 11.241860 2.453858 48 H 10.584800 10.119151 6.354716 8.923486 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691313 0.0621619 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8373418749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2594. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3459 3164. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2594. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2264 2135. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000416 -0.000002550 -0.000001900 2 9 0.000000290 -0.000002329 -0.000000820 3 9 -0.000000332 0.000000529 -0.000000175 4 8 -0.000000202 0.000001294 0.000000489 5 7 -0.000000467 -0.000000730 0.000002943 6 7 -0.000000132 0.000000007 -0.000001029 7 7 -0.000000504 -0.000000008 0.000003032 8 7 -0.000000436 -0.000001390 0.000004890 9 7 -0.000000384 0.000002915 -0.000000034 10 6 -0.000000152 -0.000000148 0.000000197 11 6 0.000000192 -0.000000313 -0.000001364 12 6 0.000000139 -0.000001266 0.000001174 13 6 -0.000000331 0.000000063 -0.000000150 14 6 0.000000204 0.000000866 -0.000002595 15 6 0.000000603 -0.000001041 -0.000001700 16 6 0.000000503 -0.000000989 -0.000000275 17 6 0.000000030 0.000001409 0.000000652 18 6 0.000000223 -0.000000757 -0.000001588 19 6 0.000000280 -0.000000941 -0.000000146 20 6 -0.000000161 0.000001659 0.000000126 21 6 -0.000000072 -0.000002273 0.000003451 22 6 0.000000499 -0.000002397 -0.000001574 23 6 -0.000000011 0.000000421 -0.000000026 24 6 0.000000226 0.000000001 -0.000001092 25 6 -0.000000354 0.000000184 0.000004515 26 6 0.000000414 -0.000000662 -0.000001292 27 6 -0.000000096 0.000001480 -0.000000753 28 6 0.000000040 0.000000068 -0.000001133 29 6 -0.000000065 0.000002179 -0.000000192 30 6 -0.000000089 0.000001527 -0.000000588 31 6 -0.000000529 0.000002193 -0.000000194 32 1 0.000000485 -0.000001300 -0.000001885 33 1 -0.000000020 -0.000001279 0.000001285 34 1 0.000000217 -0.000002344 0.000000736 35 1 0.000000001 0.000001799 -0.000002145 36 1 0.000000179 0.000001225 -0.000002550 37 1 0.000000345 0.000000597 -0.000003614 38 1 -0.000000302 0.000001284 0.000001591 39 1 -0.000000399 0.000002309 0.000000610 40 1 0.000000291 -0.000001862 -0.000000600 41 1 -0.000000479 0.000002641 0.000000444 42 1 0.000000027 -0.000002853 0.000002975 43 1 0.000000750 -0.000003022 -0.000001841 44 1 -0.000000780 0.000000883 0.000005350 45 1 0.000000418 -0.000001835 -0.000001624 46 1 -0.000000200 0.000001944 -0.000000449 47 1 0.000000195 -0.000000482 -0.000001163 48 1 -0.000000469 0.000003296 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005350 RMS 0.000001482 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 0.000000077 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 84 DE= 7.73D-12 DEPred=-4.75D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00075 0.00240 0.00328 0.00376 0.00527 Eigenvalues --- 0.00731 0.00968 0.01330 0.01449 0.01488 Eigenvalues --- 0.01746 0.01807 0.01895 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02115 0.02121 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02187 0.02195 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02397 Eigenvalues --- 0.02447 0.02563 0.02958 0.03775 0.04679 Eigenvalues --- 0.04778 0.04909 0.05410 0.05514 0.05621 Eigenvalues --- 0.05734 0.05842 0.05960 0.06554 0.07267 Eigenvalues --- 0.07973 0.08192 0.08306 0.09416 0.12630 Eigenvalues --- 0.13855 0.15068 0.15474 0.15972 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16028 Eigenvalues --- 0.16056 0.16083 0.16121 0.16249 0.17072 Eigenvalues --- 0.18114 0.18855 0.19623 0.20214 0.21986 Eigenvalues --- 0.22411 0.22733 0.23022 0.23881 0.23996 Eigenvalues --- 0.24050 0.24415 0.24888 0.24938 0.25011 Eigenvalues --- 0.25168 0.25486 0.25756 0.25934 0.26281 Eigenvalues --- 0.26676 0.28509 0.28749 0.29382 0.30639 Eigenvalues --- 0.31542 0.31850 0.33067 0.34427 0.34460 Eigenvalues --- 0.34559 0.34680 0.34732 0.34857 0.35039 Eigenvalues --- 0.35224 0.35436 0.35459 0.35502 0.35537 Eigenvalues --- 0.35627 0.35676 0.35705 0.36013 0.36095 Eigenvalues --- 0.36189 0.40834 0.41257 0.41558 0.41812 Eigenvalues --- 0.41930 0.42850 0.44168 0.44576 0.45286 Eigenvalues --- 0.45706 0.46151 0.46485 0.46815 0.47145 Eigenvalues --- 0.47256 0.48253 0.49361 0.49554 0.51080 Eigenvalues --- 0.51240 0.52851 0.53743 0.55028 0.59623 Eigenvalues --- 0.62193 0.64182 1.25474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.04847275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.24912 0.75088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 0.00000 -0.00000 2.45580 R11 2.61714 0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65906 0.00000 -0.00000 0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 -0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 -0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 -0.00000 0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 -0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 -0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 -0.00000 0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 -0.00000 0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 0.00000 -0.00000 2.27564 A6 1.96313 0.00000 -0.00000 0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 -0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 -0.00000 0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 -0.00000 0.00000 -0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 -0.00000 0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 -0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 -0.00000 0.00000 -0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 -0.00000 -0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 -0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 -0.00000 0.00000 0.00000 2.10954 A29 2.02758 0.00000 0.00000 -0.00000 0.00000 2.02759 A30 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 -0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 -0.00000 -0.00000 1.91817 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 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3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 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=-1.830075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785101 2.573009 2 9 0 -3.575943 -1.125959 1.748579 3 9 0 -7.051387 -1.125025 -1.411087 4 8 0 -0.882150 0.266445 -1.285300 5 7 0 -2.115592 2.064143 0.705504 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794348 2.768370 -0.415992 8 7 0 -3.442156 3.817346 0.726068 9 7 0 8.661461 1.011298 -1.651984 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578996 0.258525 12 6 0 -1.436426 0.809746 1.008316 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549931 -0.934192 15 6 0 0.478254 -1.405637 0.870539 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548267 -0.266480 -1.777161 18 6 0 2.663828 -0.995032 1.065033 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886037 -0.481836 -2.108332 21 6 0 -3.098640 2.706278 1.366362 22 6 0 2.423530 -1.376951 2.363744 23 6 0 -5.753536 -0.911336 -1.112616 24 6 0 3.958285 -0.571921 0.500202 25 6 0 -2.620986 3.804831 -0.356630 26 6 0 5.141459 -0.594414 1.261495 27 6 0 4.024931 -0.131266 -0.833891 28 6 0 6.350347 -0.188738 0.714256 29 6 0 5.229258 0.276347 -1.392277 30 6 0 6.403537 0.251197 -0.620690 31 6 0 7.648667 0.670269 -1.189755 32 1 0 -1.535273 -2.019418 1.026503 33 1 0 -0.376974 1.023143 1.163582 34 1 0 -1.864327 0.423980 1.932569 35 1 0 -0.165978 -2.147800 -1.711273 36 1 0 -1.809387 -2.719928 -1.358783 37 1 0 -0.415361 -3.512139 -0.605510 38 1 0 -1.066911 1.224731 -1.353726 39 1 0 -2.850962 0.060758 -2.538579 40 1 0 -6.007417 -1.468688 0.964109 41 1 0 -5.253123 -0.322699 -3.115597 42 1 0 -3.519734 2.338866 2.291391 43 1 0 3.112712 -1.438324 3.192791 44 1 0 -2.623625 4.572578 -1.117846 45 1 0 5.124507 -0.935426 2.290790 46 1 0 3.117015 -0.112202 -1.424321 47 1 0 7.255022 -0.211741 1.311705 48 1 0 5.267192 0.615068 -2.421848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155645 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759400 3.148495 4.814868 7 N 6.016601 4.798462 6.617038 2.801326 1.362676 8 N 7.243447 5.049722 6.482362 4.817482 2.198617 9 N 9.385265 12.879665 15.859240 9.579655 11.082018 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743184 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381494 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267596 1.361999 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043799 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932496 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188021 5.226920 6.624422 25 C 7.160299 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747165 12.493587 6.596295 7.748667 27 C 4.999353 8.088996 11.135777 4.943824 6.700417 28 C 6.102536 10.023943 13.601477 7.517608 8.760575 29 C 6.319481 9.453201 12.360357 6.112353 7.844981 30 C 6.795677 10.348913 13.548198 7.315954 8.810285 31 C 8.223336 11.741043 14.810930 8.540904 10.043687 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341908 3.897982 7.469359 2.612435 2.077573 34 H 3.490565 2.316418 6.362785 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803964 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630905 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507537 6.178953 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238466 6.766760 44 H 8.093214 6.449544 7.221754 4.647962 3.142443 45 H 4.454132 8.719410 12.727616 7.093155 7.995597 46 H 4.932211 7.476007 10.218727 4.019455 6.054156 47 H 6.799630 10.878256 14.591813 8.554921 9.662067 48 H 7.142311 9.930995 12.481864 6.263201 8.147739 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674218 12.650162 0.000000 10 C 3.247228 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586757 2.448054 3.626056 10.444384 1.555467 13 C 4.697324 3.474568 4.468205 11.870336 1.542534 14 C 3.052488 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367733 4.759618 12.967198 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323387 14.271505 3.879441 20 C 6.873239 4.794412 5.348045 13.637170 3.858662 21 C 6.064830 2.209483 1.327574 12.259012 3.632192 22 C 2.321093 6.534608 8.004310 7.793690 4.859774 23 C 7.428950 5.449834 5.575273 14.552649 4.346410 24 C 2.463842 6.714890 8.607161 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695101 4.164699 26 C 3.757856 7.888453 9.665855 4.843252 6.870235 27 C 2.842627 6.515101 8.589668 4.844806 5.639268 28 C 4.895245 8.738306 10.580262 3.518584 7.969272 29 C 4.230823 7.516273 9.603097 3.519605 6.931636 30 C 5.091923 8.578075 10.557881 2.596064 8.003279 31 C 6.489618 9.704188 11.686780 1.164349 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957927 2.747694 4.170652 9.466830 2.167435 34 H 4.075265 3.319155 3.931936 11.134908 2.198860 35 H 2.833048 5.338358 7.228897 9.375879 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282590 6.432908 8.040892 10.195356 3.518846 38 H 3.801316 1.947134 4.085216 9.735283 1.947684 39 H 5.317698 3.599023 5.011924 11.585572 2.724557 40 H 7.604725 6.132478 5.880424 15.105306 4.740463 41 H 7.619026 5.367094 5.931102 14.054799 4.728656 42 H 6.418992 3.239036 2.154567 12.872225 4.037363 43 H 3.364248 7.402623 8.756317 7.762803 5.882144 44 H 7.112242 2.106055 2.154156 11.845725 5.001516 45 H 4.120757 8.301525 9.920933 5.643160 7.162968 46 H 2.462675 5.782379 7.942811 5.661711 4.860389 47 H 5.860905 9.682825 11.445791 3.501050 8.947060 48 H 4.858204 7.650197 9.798811 3.502963 7.255033 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400549 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304792 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196922 6.730850 8.383474 6.644479 4.749359 27 C 5.242609 5.840004 7.099706 5.413403 4.136185 28 C 7.390584 7.856034 9.488036 7.724274 5.998895 29 C 6.607682 7.104837 8.370371 6.689972 5.524622 30 C 7.574717 8.026871 9.489838 7.751238 6.330706 31 C 8.951730 9.348255 10.790287 9.061105 7.743967 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384859 6.909139 8.651801 6.950497 4.881176 46 H 4.590372 5.244191 6.256799 4.654002 3.728595 47 H 8.329752 8.756526 10.470760 8.698838 6.895260 48 H 7.068120 7.532756 8.616787 7.017729 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591491 5.043049 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694894 1.389653 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221421 25 C 4.972003 4.410593 7.279359 5.656805 5.155039 26 C 9.167891 9.211531 2.517488 10.536942 10.579181 27 C 8.153785 7.632913 2.490905 9.461274 9.008465 28 C 10.364842 10.207632 3.789930 11.727264 11.589185 29 C 9.476044 8.802712 3.773090 10.767137 10.168912 30 C 10.511092 10.032139 4.287210 11.839924 11.410736 31 C 11.858175 11.251394 5.718908 13.173081 12.621011 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441386 5.401917 43 H 7.622851 8.392990 2.219315 8.962916 9.643482 44 H 5.862602 4.970527 7.982505 6.447434 5.625537 45 H 9.291754 9.602745 2.749722 10.662279 10.943902 46 H 7.394428 6.676397 2.679860 8.657714 8.040730 47 H 11.294666 11.236331 4.664060 12.665494 12.616454 48 H 9.813429 8.882852 4.639856 11.050959 10.217120 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711971 7.948392 0.000000 26 C 8.877207 3.035533 11.155167 1.407115 9.067924 27 C 7.977345 3.786963 9.813491 1.406565 7.738789 28 C 9.904025 4.421827 12.262283 2.431996 9.878269 29 C 9.103216 4.971238 11.050365 2.432367 8.668858 30 C 10.013349 5.234326 12.222434 2.813037 9.702580 31 C 11.233151 6.642328 13.495424 4.244751 10.769649 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878615 6.150667 4.666773 3.883867 34 H 2.655749 4.670651 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959651 5.384817 7.646226 38 H 3.704292 5.724640 5.156100 5.649567 3.172738 39 H 4.723206 7.343026 3.376873 7.483336 4.339570 40 H 5.104227 8.546827 2.165152 10.016717 6.404863 41 H 5.822752 9.490291 2.146821 9.898796 5.619301 42 H 1.080737 7.009630 5.209697 8.222032 3.157344 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543543 6.314244 8.509142 1.081153 45 H 9.040836 2.737799 11.398051 2.167582 9.458939 46 H 7.373338 4.053388 8.911927 2.150086 7.029066 47 H 10.757144 5.080140 13.251013 3.414197 10.791280 48 H 9.418644 5.912398 11.202698 3.414756 8.755745 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831150 6.159712 8.101350 7.541877 8.419836 33 H 5.751450 4.969842 6.850357 6.206445 7.053712 34 H 7.111154 6.530311 8.327098 7.835518 8.654857 35 H 6.278475 4.732856 7.223822 5.923413 7.078353 36 H 7.726443 6.404369 8.791226 7.649922 8.764958 37 H 6.548059 5.585575 7.652553 6.843490 7.788472 38 H 6.978003 5.294885 7.828802 6.367312 7.569194 39 H 8.874041 7.086659 9.762544 8.163972 9.453059 40 H 11.187057 10.279568 12.426384 11.612949 12.629385 41 H 11.281848 9.556417 12.219911 10.639972 11.934473 42 H 9.202233 8.531759 10.309929 9.714333 10.550350 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625778 8.149238 10.322736 8.955483 10.020536 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370999 3.258469 0.000000 34 H 10.015319 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102880 2.479090 4.868258 4.902487 1.773788 38 H 8.734736 4.050846 2.617917 3.475170 3.509058 39 H 10.603445 4.332202 4.555524 4.593097 3.573696 40 H 13.989385 4.506359 6.160430 4.656749 6.460749 41 H 13.082471 5.818785 6.625669 6.125801 5.584099 42 H 11.816758 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728046 5.461433 5.941634 44 H 10.988774 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864847 5.947510 7.128822 6.743559 46 H 4.604688 5.593549 4.493797 6.030752 3.873505 47 H 2.681455 8.978770 7.732673 9.162540 8.243662 48 H 2.681888 8.068777 6.699137 8.357992 6.136586 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958315 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825423 5.583466 6.725468 8.406025 9.388541 44 H 7.341775 8.396520 3.699605 4.735681 7.230593 45 H 8.036337 6.761519 7.502161 9.376742 11.223376 46 H 5.574402 4.970684 4.392904 6.073568 9.528899 47 H 9.776810 8.567562 8.855650 10.818034 13.326404 48 H 7.894952 7.254262 6.452398 8.137893 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904998 4.173174 9.360454 0.000000 45 H 11.717493 9.243586 2.261378 10.099032 0.000000 46 H 8.541893 7.991289 4.803785 7.415931 4.302299 47 H 13.269024 11.115788 4.711870 11.241890 2.453859 48 H 10.584787 10.119100 6.354713 8.923413 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374873910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2536 2102. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1456 731. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000581 -0.000002674 -0.000001936 2 9 0.000000387 -0.000002368 -0.000000599 3 9 -0.000000080 0.000000567 -0.000000108 4 8 -0.000000247 0.000001250 0.000000519 5 7 -0.000000214 -0.000000998 0.000002610 6 7 0.000000103 -0.000000082 -0.000001226 7 7 -0.000000437 0.000000178 0.000003351 8 7 -0.000000453 -0.000001253 0.000004748 9 7 -0.000000336 0.000002923 -0.000000071 10 6 -0.000000005 -0.000000062 0.000000091 11 6 0.000000250 -0.000000410 -0.000001466 12 6 0.000000025 -0.000001286 0.000001174 13 6 -0.000000022 0.000000095 0.000000043 14 6 0.000000201 0.000000890 -0.000002530 15 6 0.000000311 -0.000000887 -0.000001491 16 6 0.000000189 -0.000001034 -0.000000339 17 6 -0.000000216 0.000001426 0.000000343 18 6 0.000000291 -0.000000796 -0.000001373 19 6 0.000000174 -0.000000928 -0.000000343 20 6 -0.000000244 0.000001609 0.000000272 21 6 -0.000000159 -0.000001947 0.000003483 22 6 0.000000493 -0.000002248 -0.000001701 23 6 -0.000000049 0.000000419 -0.000000052 24 6 0.000000145 -0.000000019 -0.000001086 25 6 -0.000000511 0.000000000 0.000004521 26 6 0.000000269 -0.000000686 -0.000001273 27 6 -0.000000091 0.000001423 -0.000000630 28 6 0.000000132 0.000000087 -0.000001081 29 6 -0.000000164 0.000002180 -0.000000319 30 6 -0.000000092 0.000001521 -0.000000578 31 6 -0.000000455 0.000002218 -0.000000186 32 1 0.000000410 -0.000001321 -0.000001856 33 1 0.000000011 -0.000001313 0.000001259 34 1 0.000000215 -0.000002338 0.000000813 35 1 0.000000022 0.000001798 -0.000002179 36 1 0.000000163 0.000001210 -0.000002561 37 1 0.000000366 0.000000588 -0.000003619 38 1 -0.000000358 0.000001295 0.000001568 39 1 -0.000000378 0.000002338 0.000000576 40 1 0.000000323 -0.000001848 -0.000000619 41 1 -0.000000415 0.000002642 0.000000499 42 1 0.000000015 -0.000002933 0.000003095 43 1 0.000000651 -0.000003034 -0.000001879 44 1 -0.000000779 0.000000862 0.000005377 45 1 0.000000439 -0.000001800 -0.000001636 46 1 -0.000000204 0.000001930 -0.000000469 47 1 0.000000191 -0.000000465 -0.000001165 48 1 -0.000000447 0.000003279 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005377 RMS 0.000001476 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 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 DE= -9.55D-12 DEPred=-1.83D-11 R= 5.22D-01 Trust test= 5.22D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00239 0.00335 0.00355 0.00538 Eigenvalues --- 0.00732 0.00967 0.01334 0.01456 0.01491 Eigenvalues --- 0.01745 0.01811 0.01902 0.02002 0.02018 Eigenvalues --- 0.02081 0.02088 0.02115 0.02121 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02197 Eigenvalues --- 0.02202 0.02228 0.02235 0.02272 0.02398 Eigenvalues --- 0.02447 0.02566 0.02962 0.03774 0.04607 Eigenvalues --- 0.04789 0.04919 0.05405 0.05515 0.05620 Eigenvalues --- 0.05708 0.05838 0.06002 0.06558 0.07262 Eigenvalues --- 0.07959 0.08225 0.08307 0.09420 0.12670 Eigenvalues --- 0.13859 0.15080 0.15581 0.15974 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16028 Eigenvalues --- 0.16057 0.16083 0.16123 0.16251 0.17093 Eigenvalues --- 0.18115 0.18892 0.19616 0.20084 0.21989 Eigenvalues --- 0.22408 0.22735 0.23089 0.23882 0.24008 Eigenvalues --- 0.24066 0.24413 0.24910 0.24948 0.25038 Eigenvalues --- 0.25161 0.25484 0.25759 0.25937 0.26294 Eigenvalues --- 0.26721 0.28514 0.28714 0.29423 0.30601 Eigenvalues --- 0.31553 0.31840 0.32818 0.34430 0.34479 Eigenvalues --- 0.34559 0.34672 0.34736 0.34844 0.35038 Eigenvalues --- 0.35227 0.35436 0.35487 0.35499 0.35537 Eigenvalues --- 0.35629 0.35676 0.35700 0.36024 0.36074 Eigenvalues --- 0.36172 0.40885 0.41323 0.41531 0.41798 Eigenvalues --- 0.41932 0.42899 0.44202 0.44678 0.45274 Eigenvalues --- 0.45724 0.46146 0.46469 0.46836 0.47159 Eigenvalues --- 0.47210 0.48212 0.49376 0.49551 0.50931 Eigenvalues --- 0.51345 0.52876 0.53766 0.54985 0.59378 Eigenvalues --- 0.62129 0.64224 1.25549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.56124046D-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: 0.96525 0.03475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 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0.00004 D96 -3.14001 0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D102 0.00815 -0.00000 -0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 -0.00000 0.00000 -0.00000 0.00267 D104 -3.13408 0.00000 -0.00000 0.00000 -0.00000 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 -0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 -0.00000 0.00000 -0.00152 D110 -3.14075 0.00000 -0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00000 0.00000 3.13532 D112 -0.00392 -0.00000 0.00000 -0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.419509D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785099 2.573010 2 9 0 -3.575943 -1.125960 1.748578 3 9 0 -7.051386 -1.125026 -1.411090 4 8 0 -0.882150 0.266447 -1.285299 5 7 0 -2.115594 2.064143 0.705506 6 7 0 1.549897 -1.023391 0.242604 7 7 0 -1.794349 2.768370 -0.415989 8 7 0 -3.442158 3.817345 0.726070 9 7 0 8.661462 1.011294 -1.651987 10 6 0 -1.571930 -0.220245 -0.149368 11 6 0 -0.893977 -1.578995 0.258526 12 6 0 -1.436427 0.809746 1.008317 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549930 -0.934192 15 6 0 0.478254 -1.405636 0.870540 16 6 0 -3.986880 -0.904014 0.469160 17 6 0 -3.548266 -0.266479 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132324 0.191429 20 6 0 -4.886036 -0.481835 -2.108333 21 6 0 -3.098643 2.706277 1.366363 22 6 0 2.423530 -1.376949 2.363745 23 6 0 -5.753535 -0.911336 -1.112618 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620987 3.804831 -0.356628 26 6 0 5.141459 -0.594412 1.261495 27 6 0 4.024932 -0.131269 -0.833893 28 6 0 6.350347 -0.188737 0.714255 29 6 0 5.229259 0.276344 -1.392278 30 6 0 6.403538 0.251195 -0.620691 31 6 0 7.648667 0.670266 -1.189756 32 1 0 -1.535272 -2.019417 1.026504 33 1 0 -0.376975 1.023143 1.163584 34 1 0 -1.864328 0.423980 1.932570 35 1 0 -0.165978 -2.147799 -1.711273 36 1 0 -1.809386 -2.719927 -1.358782 37 1 0 -0.415360 -3.512138 -0.605510 38 1 0 -1.066911 1.224732 -1.353724 39 1 0 -2.850961 0.060760 -2.538578 40 1 0 -6.007417 -1.468690 0.964106 41 1 0 -5.253121 -0.322698 -3.115598 42 1 0 -3.519737 2.338864 2.291392 43 1 0 3.112712 -1.438321 3.192791 44 1 0 -2.623626 4.572578 -1.117843 45 1 0 5.124506 -0.935422 2.290791 46 1 0 3.117016 -0.112206 -1.424323 47 1 0 7.255022 -0.211739 1.311705 48 1 0 5.267193 0.615062 -2.421850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668647 4.289491 6.325463 0.000000 5 N 5.155644 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759400 3.148495 4.814869 7 N 6.016599 4.798462 6.617038 2.801326 1.362676 8 N 7.243446 5.049722 6.482361 4.817482 2.198617 9 N 9.385265 12.879666 15.859239 9.579655 11.082021 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743183 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381494 4.152692 2.433210 2.950442 14 C 3.921303 4.103213 6.412842 2.838924 5.066009 15 C 1.767061 4.157606 7.872741 3.048639 4.335279 16 C 5.267596 1.361999 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278465 10.026638 4.437268 5.686007 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043798 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190740 5.932496 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657024 11.188021 5.226920 6.624424 25 C 7.160298 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747166 12.493587 6.596295 7.748668 27 C 4.999353 8.088997 11.135776 4.943824 6.700420 28 C 6.102536 10.023944 13.601476 7.517607 8.760576 29 C 6.319482 9.453202 12.360357 6.112353 7.844985 30 C 6.795677 10.348914 13.548198 7.315954 8.810288 31 C 8.223336 11.741045 14.810929 8.540904 10.043690 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341907 3.897982 7.469359 2.612435 2.077573 34 H 3.490564 2.316418 6.362785 3.368110 2.063723 35 H 4.398460 4.964131 6.967425 2.554004 5.232807 36 H 4.789702 3.913713 5.479507 3.127874 5.219422 37 H 3.803965 4.607045 7.098176 3.867519 5.975321 38 H 5.274526 4.630905 6.429509 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950927 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849922 11.162561 6.238465 6.766759 44 H 8.093212 6.449544 7.221754 4.647962 3.142443 45 H 4.454132 8.719411 12.727616 7.093153 7.995597 46 H 4.932211 7.476009 10.218726 4.019457 6.054161 47 H 6.799630 10.878257 14.591813 8.554920 9.662068 48 H 7.142311 9.930997 12.481864 6.263202 8.147744 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970444 2.262725 0.000000 9 N 7.635691 10.674221 12.650166 0.000000 10 C 3.247228 3.008717 4.535006 10.416183 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586759 2.448054 3.626056 10.444386 1.555467 13 C 4.697324 3.474569 4.468204 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150863 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542696 4.367733 4.759617 12.967198 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323387 14.271505 3.879441 20 C 6.873239 4.794412 5.348044 13.637169 3.858662 21 C 6.064831 2.209483 1.327574 12.259016 3.632192 22 C 2.321093 6.534607 8.004309 7.793690 4.859773 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714891 8.607163 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695105 4.164699 26 C 3.757856 7.888453 9.665856 4.843251 6.870235 27 C 2.842627 6.515104 8.589672 4.844805 5.639269 28 C 4.895245 8.738307 10.580264 3.518583 7.969272 29 C 4.230823 7.516276 9.603102 3.519605 6.931637 30 C 5.091923 8.578078 10.557884 2.596063 8.003279 31 C 6.489618 9.704191 11.686784 1.164350 9.321740 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957929 2.747693 4.170652 9.466833 2.167435 34 H 4.075267 3.319155 3.931936 11.134911 2.198860 35 H 2.833047 5.338359 7.228897 9.375877 2.851616 36 H 4.089921 5.568707 7.053260 11.119651 2.787020 37 H 3.282589 6.432908 8.040892 10.195354 3.518846 38 H 3.801316 1.947134 4.085216 9.735284 1.947684 39 H 5.317698 3.599023 5.011924 11.585570 2.724557 40 H 7.604726 6.132478 5.880424 15.105307 4.740463 41 H 7.619026 5.367094 5.931101 14.054797 4.728656 42 H 6.418994 3.239036 2.154567 12.872229 4.037363 43 H 3.364248 7.402621 8.756317 7.762803 5.882144 44 H 7.112242 2.106055 2.154156 11.845728 5.001516 45 H 4.120757 8.301524 9.920932 5.643160 7.162968 46 H 2.462675 5.782383 7.942816 5.661711 4.860390 47 H 5.860905 9.682825 11.445792 3.501050 8.947060 48 H 4.858204 7.650202 9.798817 3.502963 7.255034 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400549 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859827 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672467 6.174614 5.472463 22 C 3.934287 4.638759 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591968 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196922 6.730850 8.383474 6.644479 4.749359 27 C 5.242609 5.840007 7.099706 5.413401 4.136185 28 C 7.390584 7.856035 9.488036 7.724273 5.998895 29 C 6.607682 7.104840 8.370371 6.689970 5.524622 30 C 7.574717 8.026873 9.489839 7.751237 6.330706 31 C 8.951730 9.348258 10.790287 9.061104 7.743967 32 H 1.093170 2.830947 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563853 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775409 39 H 3.787133 3.891318 2.134659 3.677838 4.985586 40 H 5.163069 5.107561 3.433475 5.631374 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971676 6.450514 5.658978 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384859 6.909139 8.651801 6.950497 4.881176 46 H 4.590372 5.244194 6.256800 4.654000 3.728595 47 H 8.329751 8.756527 10.470760 8.698838 6.895260 48 H 7.068120 7.532760 8.616788 7.017728 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349848 6.855403 4.591490 5.043049 22 C 6.701229 7.351366 1.374866 8.053109 8.615709 23 C 2.371317 2.391793 8.694894 1.389653 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410593 7.279359 5.656805 5.155039 26 C 9.167891 9.211530 2.517488 10.536943 10.579181 27 C 8.153786 7.632913 2.490905 9.461274 9.008465 28 C 10.364842 10.207631 3.789930 11.727265 11.589185 29 C 9.476045 8.802712 3.773090 10.767137 10.168911 30 C 10.511093 10.032138 4.287210 11.839924 11.410735 31 C 11.858176 11.251393 5.718908 13.173081 12.621010 32 H 2.750480 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650921 5.485966 5.770791 34 H 2.900062 4.132128 4.823942 4.176735 5.126413 35 H 4.571716 3.870862 4.128505 5.593715 5.021159 36 H 3.373484 3.036140 5.372132 4.159162 3.877712 37 H 4.551152 4.660704 4.313692 5.515865 5.606082 38 H 4.047306 2.925770 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831330 7.131290 4.441386 5.401916 43 H 7.622852 8.392989 2.219315 8.962917 9.643482 44 H 5.862602 4.970527 7.982506 6.447434 5.625537 45 H 9.291754 9.602744 2.749722 10.662279 10.943902 46 H 7.394429 6.676397 2.679860 8.657715 8.040729 47 H 11.294667 11.236330 4.664060 12.665494 12.616453 48 H 9.813430 8.882852 4.639856 11.050959 10.217120 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829243 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711971 7.948393 0.000000 26 C 8.877208 3.035533 11.155167 1.407115 9.067924 27 C 7.977349 3.786964 9.813491 1.406565 7.738793 28 C 9.904027 4.421827 12.262283 2.431996 9.878270 29 C 9.103221 4.971238 11.050365 2.432367 8.668862 30 C 10.013353 5.234326 12.222434 2.813037 9.702583 31 C 11.233155 6.642328 13.495423 4.244750 10.769653 32 H 4.989170 4.227658 4.857718 5.705385 6.083888 33 H 3.206483 3.878615 6.150667 4.666775 3.883867 34 H 2.655749 4.670651 5.116851 6.078349 4.152483 35 H 6.452474 4.889328 5.753957 4.937972 6.579965 36 H 6.207438 5.794685 4.346022 6.429292 6.650976 37 H 7.053862 4.629773 5.959651 5.384816 7.646226 38 H 3.704292 5.724639 5.156100 5.649567 3.172738 39 H 4.723206 7.343026 3.376873 7.483335 4.339570 40 H 5.104226 8.546828 2.165152 10.016718 6.404863 41 H 5.822752 9.490290 2.146821 9.898795 5.619301 42 H 1.080737 7.009630 5.209696 8.222035 3.157344 43 H 7.687293 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543542 6.314244 8.509143 1.081153 45 H 9.040836 2.737799 11.398051 2.167582 9.458938 46 H 7.373343 4.053388 8.911927 2.150086 7.029071 47 H 10.757145 5.080140 13.251013 3.414197 10.791281 48 H 9.418649 5.912398 11.202698 3.414756 8.755751 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101350 7.541877 8.419836 33 H 5.751451 4.969845 6.850358 6.206449 7.053715 34 H 7.111155 6.530314 8.327100 7.835521 8.654860 35 H 6.278475 4.732855 7.223822 5.923412 7.078352 36 H 7.726443 6.404368 8.791226 7.649921 8.764957 37 H 6.548058 5.585573 7.652552 6.843487 7.788470 38 H 6.978002 5.294886 7.828802 6.367314 7.569195 39 H 8.874040 7.086658 9.762543 8.163972 9.453058 40 H 11.187057 10.279568 12.426385 11.612949 12.629386 41 H 11.281847 9.556416 12.219910 10.639971 11.934472 42 H 9.202235 8.531763 10.309931 9.714337 10.550354 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625778 8.149241 10.322737 8.955487 10.020539 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371002 3.258468 0.000000 34 H 10.015321 2.626675 1.778357 0.000000 35 H 8.323590 3.063800 4.285347 4.772424 0.000000 36 H 10.048719 2.501088 4.735473 4.551941 1.775492 37 H 9.102877 2.479090 4.868258 4.902487 1.773788 38 H 8.734736 4.050846 2.617917 3.475170 3.509058 39 H 10.603443 4.332203 4.555523 4.593097 3.573695 40 H 13.989386 4.506359 6.160430 4.656749 6.460748 41 H 13.082469 5.818785 6.625669 6.125801 5.584098 42 H 11.816762 4.953045 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728045 5.461434 5.941634 44 H 10.988778 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864847 5.947510 7.128822 6.743560 46 H 4.604688 5.593549 4.493801 6.030755 3.873503 47 H 2.681454 8.978770 7.732674 9.162541 8.243662 48 H 2.681888 8.068777 6.699142 8.357995 6.136585 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195155 4.736507 2.437529 0.000000 40 H 4.958313 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381973 4.737901 43 H 6.825423 5.583467 6.725467 8.406024 9.388542 44 H 7.341776 8.396521 3.699605 4.735681 7.230593 45 H 8.036337 6.761519 7.502160 9.376740 11.223377 46 H 5.574401 4.970681 4.392906 6.073568 9.528899 47 H 9.776810 8.567561 8.855649 10.818032 13.326404 48 H 7.894951 7.254259 6.452400 8.137893 11.955065 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904998 4.173174 9.360452 0.000000 45 H 11.717492 9.243587 2.261377 10.099030 0.000000 46 H 8.541892 7.991293 4.803785 7.415936 4.302299 47 H 13.269023 11.115790 4.711870 11.241890 2.453859 48 H 10.584786 10.119105 6.354713 8.923419 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374933403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3088 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3163 596. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 1 cycles NFock= 1 Conv=0.85D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000002714 -0.000001919 2 9 0.000000346 -0.000002334 -0.000000742 3 9 -0.000000185 0.000000561 -0.000000120 4 8 -0.000000231 0.000001265 0.000000507 5 7 -0.000000327 -0.000001039 0.000002806 6 7 0.000000106 -0.000000047 -0.000001161 7 7 -0.000000452 0.000000149 0.000003238 8 7 -0.000000357 -0.000001295 0.000004762 9 7 -0.000000314 0.000002988 -0.000000062 10 6 -0.000000082 -0.000000099 0.000000086 11 6 0.000000207 -0.000000386 -0.000001428 12 6 0.000000049 -0.000001318 0.000001170 13 6 -0.000000187 0.000000069 -0.000000004 14 6 0.000000184 0.000000887 -0.000002524 15 6 0.000000388 -0.000000879 -0.000001544 16 6 0.000000365 -0.000001016 -0.000000275 17 6 -0.000000071 0.000001405 0.000000488 18 6 0.000000200 -0.000000795 -0.000001468 19 6 0.000000255 -0.000000917 -0.000000220 20 6 -0.000000174 0.000001640 0.000000172 21 6 -0.000000078 -0.000001920 0.000003433 22 6 0.000000520 -0.000002273 -0.000001663 23 6 -0.000000093 0.000000407 -0.000000041 24 6 0.000000158 -0.000000037 -0.000001077 25 6 -0.000000603 0.000000119 0.000004504 26 6 0.000000385 -0.000000711 -0.000001277 27 6 -0.000000094 0.000001478 -0.000000699 28 6 0.000000123 0.000000093 -0.000001206 29 6 -0.000000073 0.000002219 -0.000000227 30 6 -0.000000039 0.000001532 -0.000000571 31 6 -0.000000619 0.000002128 -0.000000128 32 1 0.000000423 -0.000001312 -0.000001876 33 1 0.000000021 -0.000001305 0.000001255 34 1 0.000000222 -0.000002324 0.000000801 35 1 0.000000032 0.000001798 -0.000002184 36 1 0.000000169 0.000001210 -0.000002564 37 1 0.000000366 0.000000579 -0.000003619 38 1 -0.000000354 0.000001282 0.000001564 39 1 -0.000000412 0.000002321 0.000000569 40 1 0.000000295 -0.000001845 -0.000000615 41 1 -0.000000445 0.000002637 0.000000473 42 1 0.000000041 -0.000002908 0.000003060 43 1 0.000000666 -0.000003039 -0.000001862 44 1 -0.000000778 0.000000822 0.000005400 45 1 0.000000428 -0.000001834 -0.000001634 46 1 -0.000000219 0.000001944 -0.000000451 47 1 0.000000160 -0.000000489 -0.000001172 48 1 -0.000000473 0.000003303 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005400 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000073 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 86 Trust test= 0.00D+00 RLast= 4.27D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00083 0.00244 0.00330 0.00464 0.00543 Eigenvalues --- 0.00734 0.00968 0.01340 0.01444 0.01484 Eigenvalues --- 0.01755 0.01783 0.01925 0.02003 0.02020 Eigenvalues --- 0.02081 0.02088 0.02114 0.02126 0.02132 Eigenvalues --- 0.02141 0.02153 0.02162 0.02187 0.02194 Eigenvalues --- 0.02202 0.02227 0.02235 0.02272 0.02396 Eigenvalues --- 0.02447 0.02521 0.02955 0.03775 0.04654 Eigenvalues --- 0.04750 0.04912 0.05412 0.05512 0.05621 Eigenvalues --- 0.05696 0.05828 0.05891 0.06563 0.07233 Eigenvalues --- 0.07967 0.08187 0.08307 0.09415 0.12526 Eigenvalues --- 0.13805 0.14991 0.15360 0.15971 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16028 Eigenvalues --- 0.16056 0.16084 0.16122 0.16243 0.17083 Eigenvalues --- 0.18121 0.18807 0.19615 0.20317 0.21977 Eigenvalues --- 0.22411 0.22724 0.22959 0.23879 0.23996 Eigenvalues --- 0.24015 0.24422 0.24863 0.24927 0.25004 Eigenvalues --- 0.25173 0.25482 0.25752 0.25929 0.26280 Eigenvalues --- 0.26642 0.28496 0.28726 0.29364 0.30573 Eigenvalues --- 0.31498 0.31821 0.33001 0.34429 0.34464 Eigenvalues --- 0.34560 0.34675 0.34732 0.34849 0.35041 Eigenvalues --- 0.35209 0.35436 0.35436 0.35501 0.35537 Eigenvalues --- 0.35626 0.35674 0.35704 0.36014 0.36072 Eigenvalues --- 0.36190 0.40732 0.41208 0.41600 0.41780 Eigenvalues --- 0.41931 0.42851 0.44171 0.44567 0.45193 Eigenvalues --- 0.45685 0.46153 0.46434 0.46806 0.47136 Eigenvalues --- 0.47219 0.48233 0.49367 0.49560 0.50884 Eigenvalues --- 0.51231 0.52807 0.53690 0.55000 0.59397 Eigenvalues --- 0.62134 0.63894 1.25275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.18048761D-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: 0.02124 0.97876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 -0.00000 0.00000 -0.00000 2.56802 R15 2.20030 0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 0.00000 2.04674 R32 2.59812 0.00000 -0.00000 0.00000 -0.00000 2.59812 R33 2.78610 0.00000 -0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 -0.00000 0.00000 -0.00000 2.62606 R35 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R36 2.62425 0.00000 -0.00000 0.00000 -0.00000 2.62425 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 0.00000 -0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 -0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 -0.00000 0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 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1.92953 A55 2.14369 -0.00000 -0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 -0.00000 0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A59 2.25166 0.00000 -0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 0.00000 -0.00000 0.00000 -0.00000 2.06881 A61 2.08453 0.00000 -0.00000 0.00000 -0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 -0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 0.00000 -0.00000 0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 0.00000 2.00340 A67 2.12309 0.00000 -0.00000 0.00000 -0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 -0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 -0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 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0.00000 -0.71819 D7 1.40660 0.00000 -0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D10 -0.98966 0.00000 0.00000 -0.00000 0.00000 -0.98966 D11 1.10063 0.00000 0.00000 -0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 -0.00000 0.00000 -3.12612 D13 2.12956 0.00000 0.00000 -0.00000 0.00000 2.12956 D14 -2.06334 0.00000 0.00000 -0.00000 0.00000 -2.06334 D15 -0.00690 0.00000 0.00000 -0.00000 0.00000 -0.00690 D16 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D18 -3.12414 -0.00000 -0.00000 -0.00000 -0.00000 -3.12414 D19 0.02357 0.00000 -0.00000 0.00000 -0.00000 0.02357 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 -0.00000 -0.00000 -3.11203 D22 0.00500 0.00000 0.00000 -0.00000 0.00000 0.00500 D23 -3.13435 0.00000 0.00000 -0.00000 0.00000 -3.13435 D24 0.00611 0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D26 0.00625 0.00000 0.00000 -0.00000 0.00000 0.00625 D27 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 D28 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D29 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D30 -0.92237 0.00000 0.00000 -0.00000 0.00000 -0.92236 D31 1.25291 0.00000 0.00000 -0.00000 0.00000 1.25291 D32 -2.98310 0.00000 0.00000 -0.00000 0.00000 -2.98310 D33 -2.99005 0.00000 0.00000 -0.00000 0.00000 -2.99005 D34 -0.81478 0.00000 0.00000 -0.00000 0.00000 -0.81478 D35 1.23239 0.00000 0.00000 -0.00000 0.00000 1.23240 D36 1.17194 0.00000 0.00000 -0.00000 0.00000 1.17194 D37 -2.93598 0.00000 0.00000 -0.00000 0.00000 -2.93598 D38 -0.88880 0.00000 0.00000 -0.00000 0.00000 -0.88880 D39 1.14987 -0.00000 -0.00000 0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 -0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03654 0.00000 -0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08646 -0.00000 -0.00000 -0.00000 -0.00000 -3.08646 D43 1.11043 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0.00000 -0.00000 0.00000 1.05724 D62 -1.02965 0.00000 0.00000 -0.00000 0.00000 -1.02965 D63 1.96327 0.00000 0.00000 -0.00000 0.00000 1.96327 D64 -1.21808 0.00000 0.00000 -0.00000 0.00000 -1.21808 D65 -2.13021 0.00000 0.00000 -0.00000 0.00000 -2.13021 D66 0.97162 0.00000 0.00000 -0.00000 0.00000 0.97162 D67 -0.07372 0.00000 0.00000 -0.00000 0.00000 -0.07372 D68 3.02812 0.00000 0.00000 -0.00000 0.00000 3.02812 D69 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D71 3.13592 0.00000 -0.00000 0.00000 -0.00000 3.13592 D72 -0.00476 -0.00000 -0.00000 0.00000 -0.00000 -0.00476 D73 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 0.00000 0.00000 -0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 -0.00000 0.00000 -3.12971 D77 -3.13884 -0.00000 0.00000 -0.00000 0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 0.00000 0.00291 D79 0.00186 0.00000 0.00000 -0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D87 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D89 -3.07701 0.00000 0.00000 0.00000 0.00000 -3.07701 D90 0.06523 0.00000 0.00000 0.00000 0.00000 0.06523 D91 0.06712 0.00000 0.00000 0.00000 0.00000 0.06712 D92 -3.07382 0.00000 0.00000 0.00000 0.00000 -3.07382 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 -0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 -0.00000 0.00000 -0.00000 3.13825 D101 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D103 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D106 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13532 0.00000 -0.00000 -0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D119 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D120 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D121 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.040104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785100 2.573010 2 9 0 -3.575943 -1.125959 1.748579 3 9 0 -7.051386 -1.125025 -1.411088 4 8 0 -0.882150 0.266445 -1.285299 5 7 0 -2.115593 2.064143 0.705505 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794348 2.768370 -0.415991 8 7 0 -3.442156 3.817346 0.726069 9 7 0 8.661461 1.011297 -1.651985 10 6 0 -1.571930 -0.220245 -0.149368 11 6 0 -0.893977 -1.578996 0.258526 12 6 0 -1.436426 0.809745 1.008317 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549931 -0.934192 15 6 0 0.478254 -1.405636 0.870540 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548266 -0.266480 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132324 0.191430 20 6 0 -4.886036 -0.481835 -2.108332 21 6 0 -3.098641 2.706277 1.366362 22 6 0 2.423530 -1.376950 2.363744 23 6 0 -5.753536 -0.911336 -1.112617 24 6 0 3.958285 -0.571921 0.500202 25 6 0 -2.620986 3.804831 -0.356629 26 6 0 5.141459 -0.594414 1.261495 27 6 0 4.024931 -0.131267 -0.833892 28 6 0 6.350347 -0.188738 0.714255 29 6 0 5.229258 0.276347 -1.392277 30 6 0 6.403537 0.251196 -0.620690 31 6 0 7.648667 0.670268 -1.189755 32 1 0 -1.535273 -2.019417 1.026504 33 1 0 -0.376974 1.023143 1.163583 34 1 0 -1.864327 0.423980 1.932569 35 1 0 -0.165978 -2.147800 -1.711273 36 1 0 -1.809387 -2.719928 -1.358782 37 1 0 -0.415360 -3.512138 -0.605510 38 1 0 -1.066910 1.224731 -1.353725 39 1 0 -2.850961 0.060759 -2.538578 40 1 0 -6.007417 -1.468689 0.964108 41 1 0 -5.253122 -0.322699 -3.115597 42 1 0 -3.519735 2.338865 2.291391 43 1 0 3.112712 -1.438323 3.192791 44 1 0 -2.623625 4.572578 -1.117845 45 1 0 5.124507 -0.935425 2.290790 46 1 0 3.117015 -0.112203 -1.424322 47 1 0 7.255022 -0.211741 1.311705 48 1 0 5.267192 0.615067 -2.421849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668647 4.289491 6.325463 0.000000 5 N 5.155645 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759400 3.148495 4.814868 7 N 6.016600 4.798462 6.617038 2.801326 1.362676 8 N 7.243446 5.049722 6.482361 4.817482 2.198617 9 N 9.385265 12.879665 15.859239 9.579654 11.082019 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743184 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381494 4.152692 2.433210 2.950442 14 C 3.921303 4.103213 6.412842 2.838924 5.066009 15 C 1.767061 4.157606 7.872741 3.048639 4.335279 16 C 5.267596 1.361999 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043799 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190741 5.932496 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188021 5.226920 6.624423 25 C 7.160298 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747165 12.493587 6.596295 7.748668 27 C 4.999353 8.088996 11.135776 4.943823 6.700418 28 C 6.102536 10.023943 13.601476 7.517607 8.760575 29 C 6.319481 9.453201 12.360357 6.112353 7.844982 30 C 6.795677 10.348914 13.548198 7.315953 8.810286 31 C 8.223336 11.741044 14.810929 8.540904 10.043688 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341907 3.897982 7.469359 2.612435 2.077573 34 H 3.490565 2.316418 6.362785 3.368110 2.063723 35 H 4.398460 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913713 5.479508 3.127873 5.219422 37 H 3.803964 4.607046 7.098176 3.867519 5.975321 38 H 5.274526 4.630905 6.429509 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950927 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849922 11.162561 6.238466 6.766759 44 H 8.093213 6.449544 7.221754 4.647962 3.142443 45 H 4.454132 8.719411 12.727616 7.093154 7.995597 46 H 4.932211 7.476008 10.218726 4.019455 6.054157 47 H 6.799630 10.878256 14.591813 8.554920 9.662067 48 H 7.142311 9.930996 12.481864 6.263201 8.147740 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674218 12.650163 0.000000 10 C 3.247228 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586758 2.448054 3.626056 10.444384 1.555467 13 C 4.697324 3.474568 4.468205 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542696 4.367733 4.759618 12.967198 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019298 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323387 14.271505 3.879441 20 C 6.873239 4.794412 5.348044 13.637169 3.858662 21 C 6.064830 2.209483 1.327574 12.259013 3.632192 22 C 2.321093 6.534608 8.004309 7.793690 4.859773 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714890 8.607161 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695102 4.164699 26 C 3.757856 7.888453 9.665856 4.843251 6.870235 27 C 2.842627 6.515101 8.589669 4.844805 5.639268 28 C 4.895245 8.738306 10.580263 3.518583 7.969272 29 C 4.230823 7.516273 9.603099 3.519605 6.931637 30 C 5.091923 8.578076 10.557881 2.596063 8.003279 31 C 6.489618 9.704188 11.686780 1.164350 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957928 2.747693 4.170651 9.466831 2.167435 34 H 4.075266 3.319155 3.931936 11.134909 2.198860 35 H 2.833047 5.338358 7.228897 9.375878 2.851616 36 H 4.089922 5.568706 7.053261 11.119652 2.787020 37 H 3.282589 6.432908 8.040892 10.195355 3.518846 38 H 3.801316 1.947134 4.085216 9.735283 1.947684 39 H 5.317698 3.599023 5.011924 11.585570 2.724557 40 H 7.604726 6.132478 5.880424 15.105306 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418993 3.239036 2.154567 12.872226 4.037363 43 H 3.364248 7.402622 8.756316 7.762803 5.882144 44 H 7.112242 2.106055 2.154156 11.845725 5.001516 45 H 4.120757 8.301525 9.920933 5.643160 7.162968 46 H 2.462675 5.782380 7.942812 5.661711 4.860389 47 H 5.860905 9.682824 11.445791 3.501050 8.947060 48 H 4.858204 7.650198 9.798813 3.502963 7.255033 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400549 3.658443 4.951854 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934287 4.638759 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196922 6.730850 8.383474 6.644479 4.749359 27 C 5.242610 5.840005 7.099706 5.413402 4.136185 28 C 7.390584 7.856034 9.488036 7.724274 5.998895 29 C 6.607682 7.104838 8.370371 6.689971 5.524622 30 C 7.574717 8.026871 9.489838 7.751238 6.330706 31 C 8.951730 9.348256 10.790287 9.061104 7.743967 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384859 6.909139 8.651801 6.950497 4.881176 46 H 4.590372 5.244191 6.256799 4.654002 3.728595 47 H 8.329751 8.756526 10.470760 8.698838 6.895260 48 H 7.068120 7.532757 8.616787 7.017729 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591490 5.043049 22 C 6.701229 7.351366 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694894 1.389653 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410593 7.279359 5.656805 5.155039 26 C 9.167891 9.211531 2.517488 10.536942 10.579181 27 C 8.153785 7.632913 2.490905 9.461274 9.008465 28 C 10.364842 10.207631 3.789930 11.727264 11.589185 29 C 9.476044 8.802712 3.773090 10.767137 10.168911 30 C 10.511092 10.032138 4.287210 11.839924 11.410735 31 C 11.858175 11.251393 5.718908 13.173081 12.621010 32 H 2.750480 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823941 4.176735 5.126413 35 H 4.571716 3.870863 4.128505 5.593716 5.021159 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551152 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131289 4.441386 5.401916 43 H 7.622852 8.392990 2.219315 8.962917 9.643482 44 H 5.862602 4.970527 7.982505 6.447434 5.625537 45 H 9.291754 9.602744 2.749722 10.662279 10.943902 46 H 7.394428 6.676396 2.679860 8.657714 8.040729 47 H 11.294667 11.236330 4.664060 12.665494 12.616453 48 H 9.813430 8.882852 4.639856 11.050959 10.217119 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711971 7.948392 0.000000 26 C 8.877208 3.035533 11.155167 1.407115 9.067924 27 C 7.977346 3.786963 9.813491 1.406565 7.738790 28 C 9.904026 4.421827 12.262283 2.431996 9.878269 29 C 9.103217 4.971238 11.050365 2.432367 8.668859 30 C 10.013350 5.234326 12.222434 2.813037 9.702580 31 C 11.233152 6.642328 13.495423 4.244750 10.769650 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878615 6.150667 4.666774 3.883867 34 H 2.655749 4.670651 5.116851 6.078348 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346022 6.429292 6.650976 37 H 7.053862 4.629773 5.959651 5.384817 7.646226 38 H 3.704292 5.724639 5.156100 5.649566 3.172738 39 H 4.723206 7.343026 3.376873 7.483335 4.339570 40 H 5.104227 8.546828 2.165152 10.016718 6.404863 41 H 5.822752 9.490290 2.146821 9.898795 5.619301 42 H 1.080737 7.009630 5.209697 8.222033 3.157344 43 H 7.687292 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543542 6.314244 8.509142 1.081153 45 H 9.040836 2.737799 11.398051 2.167582 9.458939 46 H 7.373339 4.053388 8.911927 2.150086 7.029067 47 H 10.757145 5.080140 13.251013 3.414197 10.791280 48 H 9.418645 5.912398 11.202698 3.414756 8.755746 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101350 7.541877 8.419836 33 H 5.751451 4.969843 6.850357 6.206446 7.053713 34 H 7.111154 6.530312 8.327099 7.835519 8.654858 35 H 6.278475 4.732856 7.223822 5.923413 7.078353 36 H 7.726443 6.404369 8.791226 7.649922 8.764957 37 H 6.548058 5.585574 7.652553 6.843489 7.788471 38 H 6.978002 5.294885 7.828802 6.367312 7.569194 39 H 8.874040 7.086658 9.762543 8.163972 9.453058 40 H 11.187057 10.279568 12.426384 11.612949 12.629385 41 H 11.281848 9.556417 12.219910 10.639971 11.934472 42 H 9.202234 8.531761 10.309930 9.714334 10.550351 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625777 8.149238 10.322736 8.955484 10.020536 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371000 3.258469 0.000000 34 H 10.015320 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551941 1.775492 37 H 9.102879 2.479090 4.868258 4.902487 1.773788 38 H 8.734735 4.050846 2.617917 3.475170 3.509057 39 H 10.603443 4.332203 4.555523 4.593097 3.573695 40 H 13.989385 4.506359 6.160430 4.656748 6.460748 41 H 13.082469 5.818785 6.625669 6.125801 5.584098 42 H 11.816759 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728045 5.461433 5.941634 44 H 10.988775 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864847 5.947510 7.128822 6.743559 46 H 4.604688 5.593549 4.493798 6.030753 3.873505 47 H 2.681454 8.978770 7.732674 9.162541 8.243662 48 H 2.681888 8.068777 6.699139 8.357993 6.136586 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381973 4.737902 43 H 6.825423 5.583467 6.725467 8.406024 9.388542 44 H 7.341776 8.396521 3.699605 4.735681 7.230593 45 H 8.036337 6.761518 7.502160 9.376741 11.223377 46 H 5.574402 4.970683 4.392904 6.073568 9.528899 47 H 9.776810 8.567561 8.855649 10.818033 13.326404 48 H 7.894952 7.254262 6.452398 8.137893 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904998 4.173174 9.360453 0.000000 45 H 11.717493 9.243587 2.261378 10.099031 0.000000 46 H 8.541892 7.991290 4.803785 7.415932 4.302299 47 H 13.269024 11.115789 4.711870 11.241890 2.453859 48 H 10.584786 10.119101 6.354713 8.923414 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375209401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3090 377. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 2 cycles NFock= 2 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 0.000000575 -0.000002676 -0.000001928 2 9 0.000000371 -0.000002366 -0.000000638 3 9 -0.000000101 0.000000558 -0.000000118 4 8 -0.000000228 0.000001271 0.000000513 5 7 -0.000000230 -0.000001048 0.000002679 6 7 0.000000127 -0.000000095 -0.000001210 7 7 -0.000000410 0.000000207 0.000003343 8 7 -0.000000434 -0.000001279 0.000004721 9 7 -0.000000320 0.000002911 -0.000000083 10 6 -0.000000037 -0.000000076 0.000000091 11 6 0.000000235 -0.000000408 -0.000001456 12 6 0.000000031 -0.000001299 0.000001174 13 6 -0.000000075 0.000000093 0.000000026 14 6 0.000000190 0.000000888 -0.000002527 15 6 0.000000331 -0.000000870 -0.000001499 16 6 0.000000243 -0.000001030 -0.000000314 17 6 -0.000000176 0.000001431 0.000000389 18 6 0.000000253 -0.000000798 -0.000001392 19 6 0.000000196 -0.000000938 -0.000000313 20 6 -0.000000221 0.000001623 0.000000243 21 6 -0.000000143 -0.000001921 0.000003421 22 6 0.000000511 -0.000002238 -0.000001690 23 6 -0.000000064 0.000000415 -0.000000047 24 6 0.000000137 -0.000000024 -0.000001082 25 6 -0.000000566 0.000000058 0.000004539 26 6 0.000000313 -0.000000664 -0.000001255 27 6 -0.000000095 0.000001427 -0.000000669 28 6 0.000000125 0.000000110 -0.000001134 29 6 -0.000000124 0.000002161 -0.000000283 30 6 -0.000000059 0.000001524 -0.000000578 31 6 -0.000000519 0.000002208 -0.000000155 32 1 0.000000411 -0.000001320 -0.000001863 33 1 0.000000017 -0.000001309 0.000001258 34 1 0.000000216 -0.000002336 0.000000809 35 1 0.000000027 0.000001803 -0.000002184 36 1 0.000000162 0.000001206 -0.000002565 37 1 0.000000370 0.000000581 -0.000003620 38 1 -0.000000359 0.000001288 0.000001571 39 1 -0.000000392 0.000002339 0.000000573 40 1 0.000000313 -0.000001852 -0.000000622 41 1 -0.000000424 0.000002642 0.000000492 42 1 0.000000014 -0.000002936 0.000003093 43 1 0.000000650 -0.000003034 -0.000001879 44 1 -0.000000778 0.000000839 0.000005398 45 1 0.000000429 -0.000001797 -0.000001627 46 1 -0.000000210 0.000001924 -0.000000463 47 1 0.000000175 -0.000000466 -0.000001161 48 1 -0.000000457 0.000003273 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005398 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000028 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 87 DE= 2.64D-11 DEPred=-2.04D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 3.21D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00068 0.00237 0.00317 0.00360 0.00557 Eigenvalues --- 0.00731 0.00967 0.01326 0.01456 0.01494 Eigenvalues --- 0.01741 0.01825 0.01892 0.02003 0.02018 Eigenvalues --- 0.02081 0.02089 0.02115 0.02120 0.02131 Eigenvalues --- 0.02142 0.02152 0.02162 0.02189 0.02199 Eigenvalues --- 0.02203 0.02228 0.02236 0.02272 0.02398 Eigenvalues --- 0.02447 0.02593 0.02963 0.03773 0.04607 Eigenvalues --- 0.04796 0.04928 0.05403 0.05516 0.05622 Eigenvalues --- 0.05699 0.05843 0.06085 0.06554 0.07267 Eigenvalues --- 0.07957 0.08241 0.08311 0.09422 0.12702 Eigenvalues --- 0.13894 0.15095 0.15661 0.15977 0.15998 Eigenvalues --- 0.16002 0.16003 0.16007 0.16013 0.16028 Eigenvalues --- 0.16060 0.16084 0.16128 0.16254 0.17078 Eigenvalues --- 0.18110 0.18903 0.19628 0.20035 0.21996 Eigenvalues --- 0.22406 0.22741 0.23120 0.23884 0.24000 Eigenvalues --- 0.24089 0.24415 0.24917 0.24966 0.25070 Eigenvalues --- 0.25172 0.25487 0.25760 0.25949 0.26292 Eigenvalues --- 0.26762 0.28524 0.28665 0.29423 0.30650 Eigenvalues --- 0.31598 0.31842 0.32777 0.34432 0.34481 Eigenvalues --- 0.34558 0.34667 0.34738 0.34848 0.35046 Eigenvalues --- 0.35238 0.35436 0.35491 0.35510 0.35537 Eigenvalues --- 0.35627 0.35675 0.35705 0.36025 0.36086 Eigenvalues --- 0.36175 0.40884 0.41333 0.41634 0.41834 Eigenvalues --- 0.41943 0.42906 0.44187 0.44667 0.45232 Eigenvalues --- 0.45701 0.46150 0.46525 0.46854 0.47161 Eigenvalues --- 0.47236 0.48236 0.49382 0.49574 0.51075 Eigenvalues --- 0.51413 0.52900 0.53805 0.54997 0.59463 Eigenvalues --- 0.62083 0.64429 1.25609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.38892092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.77750 0.22250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 -0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 -0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 -0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 -0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 -0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 -0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 -0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 -0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 -0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 -0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 -0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 -0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 -0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 0.00000 -0.00000 0.00000 0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 -0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 -0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 -0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 -0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 -0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 -0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 -0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 -0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 -0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 -0.00000 0.00000 0.00000 2.12094 A53 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 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-3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.242350D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785096 2.573010 2 9 0 -3.575943 -1.125960 1.748578 3 9 0 -7.051385 -1.125029 -1.411089 4 8 0 -0.882150 0.266449 -1.285299 5 7 0 -2.115596 2.064143 0.705506 6 7 0 1.549897 -1.023390 0.242604 7 7 0 -1.794352 2.768372 -0.415989 8 7 0 -3.442162 3.817345 0.726071 9 7 0 8.661465 1.011288 -1.651987 10 6 0 -1.571930 -0.220243 -0.149368 11 6 0 -0.893976 -1.578994 0.258526 12 6 0 -1.436428 0.809747 1.008317 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817064 -2.549928 -0.934192 15 6 0 0.478254 -1.405633 0.870540 16 6 0 -3.986880 -0.904014 0.469160 17 6 0 -3.548266 -0.266479 -1.777161 18 6 0 2.663829 -0.995029 1.065033 19 6 0 -5.327196 -1.132326 0.191429 20 6 0 -4.886036 -0.481836 -2.108333 21 6 0 -3.098645 2.706276 1.366363 22 6 0 2.423530 -1.376946 2.363745 23 6 0 -5.753535 -0.911338 -1.112617 24 6 0 3.958287 -0.571921 0.500202 25 6 0 -2.620992 3.804832 -0.356627 26 6 0 5.141461 -0.594415 1.261494 27 6 0 4.024933 -0.131268 -0.833892 28 6 0 6.350348 -0.188741 0.714255 29 6 0 5.229261 0.276344 -1.392278 30 6 0 6.403539 0.251192 -0.620691 31 6 0 7.648670 0.670261 -1.189756 32 1 0 -1.535272 -2.019416 1.026503 33 1 0 -0.376976 1.023145 1.163584 34 1 0 -1.864328 0.423981 1.932570 35 1 0 -0.165977 -2.147797 -1.711273 36 1 0 -1.809385 -2.719925 -1.358783 37 1 0 -0.415358 -3.512135 -0.605511 38 1 0 -1.066912 1.224734 -1.353724 39 1 0 -2.850961 0.060760 -2.538578 40 1 0 -6.007416 -1.468692 0.964107 41 1 0 -5.253122 -0.322700 -3.115598 42 1 0 -3.519739 2.338863 2.291393 43 1 0 3.112712 -1.438319 3.192792 44 1 0 -2.623632 4.572579 -1.117843 45 1 0 5.124507 -0.935425 2.290790 46 1 0 3.117017 -0.112203 -1.424322 47 1 0 7.255024 -0.211745 1.311704 48 1 0 5.267195 0.615063 -2.421850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463820 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668647 4.289490 6.325464 0.000000 5 N 5.155643 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343474 8.759400 3.148496 4.814871 7 N 6.016599 4.798462 6.617038 2.801326 1.362676 8 N 7.243445 5.049721 6.482361 4.817482 2.198617 9 N 9.385265 12.879666 15.859241 9.579657 11.082026 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743182 2.978669 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103213 6.412841 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267595 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278465 10.026638 4.437269 5.686009 19 C 6.570209 2.343426 2.353921 4.888326 4.560271 20 C 7.450214 4.123955 2.364019 4.155528 4.698408 21 C 6.043797 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932497 23 C 7.535926 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657024 11.188022 5.226921 6.624427 25 C 7.160297 5.445780 6.711468 4.050451 2.100844 26 C 4.724799 8.747166 12.493588 6.596297 7.748672 27 C 4.999353 8.088997 11.135778 4.943826 6.700423 28 C 6.102536 10.023944 13.601477 7.517609 8.760581 29 C 6.319482 9.453203 12.360359 6.112356 7.844989 30 C 6.795677 10.348915 13.548199 7.315956 8.810292 31 C 8.223336 11.741045 14.810931 8.540906 10.043695 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341906 3.897981 7.469360 2.612435 2.077573 34 H 3.490563 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964130 6.967425 2.554004 5.232808 36 H 4.789703 3.913712 5.479507 3.127874 5.219422 37 H 3.803965 4.607045 7.098175 3.867519 5.975321 38 H 5.274525 4.630904 6.429510 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342912 3.883090 40 H 6.964481 2.577775 2.617161 5.859939 5.262515 41 H 8.406661 5.207530 2.604387 4.775194 5.490166 42 H 5.950925 3.507535 6.178952 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238466 6.766760 44 H 8.093212 6.449543 7.221754 4.647962 3.142443 45 H 4.454132 8.719411 12.727616 7.093155 7.995601 46 H 4.932211 7.476009 10.218728 4.019458 6.054163 47 H 6.799630 10.878257 14.591814 8.554922 9.662073 48 H 7.142311 9.930998 12.481866 6.263205 8.147748 6 7 8 9 10 6 N 0.000000 7 N 5.098549 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674228 12.650174 0.000000 10 C 3.247229 3.008717 4.535006 10.416184 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586760 2.448054 3.626055 10.444389 1.555467 13 C 4.697324 3.474568 4.468204 11.870338 1.542534 14 C 3.052486 5.432121 7.084475 10.150861 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967200 2.584976 17 C 5.535669 3.760229 4.791142 12.277047 2.560811 18 C 1.384932 6.019301 7.781836 6.883251 4.474004 19 C 6.878147 5.297678 5.323386 14.271507 3.879441 20 C 6.873239 4.794412 5.348044 13.637171 3.858662 21 C 6.064833 2.209483 1.327574 12.259022 3.632192 22 C 2.321093 6.534609 8.004310 7.793689 4.859774 23 C 7.428950 5.449833 5.575272 14.552650 4.346410 24 C 2.463842 6.714895 8.607166 5.409099 5.579329 25 C 6.408363 1.327067 1.358938 11.695113 4.164699 26 C 3.757856 7.888458 9.665862 4.843251 6.870236 27 C 2.842627 6.515108 8.589676 4.844805 5.639270 28 C 4.895245 8.738313 10.580270 3.518583 7.969274 29 C 4.230823 7.516281 9.603107 3.519604 6.931639 30 C 5.091923 8.578084 10.557890 2.596063 8.003281 31 C 6.489617 9.704197 11.686791 1.164350 9.321741 32 H 3.335391 5.007076 6.147704 10.969636 2.149660 33 H 2.957930 2.747693 4.170652 9.466836 2.167435 34 H 4.075267 3.319155 3.931936 11.134913 2.198860 35 H 2.833047 5.338359 7.228897 9.375876 2.851616 36 H 4.089921 5.568706 7.053260 11.119650 2.787020 37 H 3.282588 6.432908 8.040891 10.195351 3.518846 38 H 3.801318 1.947135 4.085216 9.735288 1.947684 39 H 5.317698 3.599023 5.011924 11.585573 2.724557 40 H 7.604725 6.132478 5.880423 15.105307 4.740463 41 H 7.619026 5.367094 5.931101 14.054800 4.728656 42 H 6.418995 3.239036 2.154567 12.872234 4.037363 43 H 3.364248 7.402623 8.756317 7.762803 5.882144 44 H 7.112245 2.106055 2.154156 11.845738 5.001516 45 H 4.120757 8.301529 9.920937 5.643159 7.162969 46 H 2.462675 5.782386 7.942818 5.661710 4.860391 47 H 5.860905 9.682831 11.445799 3.501049 8.947062 48 H 4.858204 7.650207 9.798822 3.502963 7.255036 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480239 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859827 5.851423 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944836 2.547153 3.672467 6.174614 5.472463 22 C 3.934287 4.638759 6.242207 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204379 6.558387 24 C 4.961558 5.591970 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296533 6.631041 6.185484 26 C 6.196922 6.730853 8.383475 6.644477 4.749359 27 C 5.242610 5.840009 7.099707 5.413401 4.136185 28 C 7.390584 7.856038 9.488038 7.724272 5.998895 29 C 6.607682 7.104842 8.370373 6.689970 5.524623 30 C 7.574717 8.026876 9.489840 7.751236 6.330706 31 C 8.951730 9.348261 10.790289 9.061102 7.743966 32 H 1.093170 2.830947 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631374 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971676 6.450514 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098838 7.350342 7.022420 45 H 6.384859 6.909141 8.651802 6.950496 4.881176 46 H 4.590372 5.244195 6.256801 4.654001 3.728595 47 H 8.329751 8.756530 10.470761 8.698836 6.895259 48 H 7.068121 7.532762 8.616789 7.017727 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349848 6.855404 4.591490 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952165 7.850351 1.474339 9.307502 9.221421 25 C 4.972002 4.410592 7.279362 5.656804 5.155038 26 C 9.167892 9.211532 2.517488 10.536943 10.579182 27 C 8.153786 7.632914 2.490905 9.461275 9.008466 28 C 10.364843 10.207633 3.789930 11.727265 11.589186 29 C 9.476046 8.802714 3.773090 10.767138 10.168913 30 C 10.511094 10.032140 4.287210 11.839925 11.410737 31 C 11.858177 11.251395 5.718908 13.173082 12.621012 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650922 5.485966 5.770791 34 H 2.900063 4.132128 4.823942 4.176735 5.126413 35 H 4.571716 3.870863 4.128505 5.593715 5.021159 36 H 3.373484 3.036140 5.372131 4.159162 3.877712 37 H 4.551152 4.660704 4.313691 5.515865 5.606081 38 H 4.047306 2.925771 4.969523 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749000 4.831330 7.131291 4.441385 5.401916 43 H 7.622851 8.392990 2.219315 8.962916 9.643482 44 H 5.862601 4.970526 7.982508 6.447433 5.625536 45 H 9.291754 9.602745 2.749722 10.662279 10.943902 46 H 7.394430 6.676398 2.679860 8.657716 8.040731 47 H 11.294668 11.236332 4.664060 12.665495 12.616455 48 H 9.813432 8.882854 4.639856 11.050960 10.217122 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829246 2.544865 9.850679 0.000000 25 C 2.098493 7.726477 5.711970 7.948397 0.000000 26 C 8.877212 3.035533 11.155168 1.407115 9.067930 27 C 7.977352 3.786964 9.813492 1.406565 7.738797 28 C 9.904032 4.421827 12.262284 2.431996 9.878277 29 C 9.103225 4.971238 11.050367 2.432367 8.668868 30 C 10.013358 5.234326 12.222435 2.813037 9.702590 31 C 11.233160 6.642328 13.495425 4.244750 10.769660 32 H 4.989169 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878616 6.150667 4.666778 3.883867 34 H 2.655749 4.670651 5.116851 6.078350 4.152483 35 H 6.452474 4.889328 5.753957 4.937971 6.579966 36 H 6.207437 5.794685 4.346022 6.429291 6.650976 37 H 7.053861 4.629773 5.959651 5.384815 7.646226 38 H 3.704293 5.724640 5.156100 5.649569 3.172739 39 H 4.723206 7.343026 3.376873 7.483337 4.339570 40 H 5.104226 8.546827 2.165152 10.016718 6.404862 41 H 5.822752 9.490291 2.146821 9.898796 5.619301 42 H 1.080736 7.009630 5.209696 8.222037 3.157343 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543544 6.314243 8.509147 1.081153 45 H 9.040840 2.737799 11.398051 2.167582 9.458943 46 H 7.373344 4.053388 8.911928 2.150086 7.029073 47 H 10.757151 5.080140 13.251014 3.414197 10.791288 48 H 9.418653 5.912398 11.202700 3.414756 8.755756 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419835 33 H 5.751454 4.969847 6.850362 6.206451 7.053718 34 H 7.111157 6.530315 8.327102 7.835523 8.654862 35 H 6.278474 4.732855 7.223820 5.923411 7.078351 36 H 7.726442 6.404368 8.791225 7.649921 8.764956 37 H 6.548056 5.585572 7.652550 6.843486 7.788467 38 H 6.978005 5.294889 7.828806 6.367317 7.569198 39 H 8.874042 7.086660 9.762545 8.163974 9.453060 40 H 11.187057 10.279569 12.426385 11.612950 12.629386 41 H 11.281849 9.556418 12.219911 10.639973 11.934474 42 H 9.202238 8.531766 10.309935 9.714341 10.550358 43 H 2.925389 4.330672 4.264608 5.333171 5.312875 44 H 9.625784 8.149246 10.322745 8.955494 10.020547 45 H 1.084447 3.408720 2.132062 3.878704 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.371005 3.258469 0.000000 34 H 10.015323 2.626675 1.778357 0.000000 35 H 8.323589 3.063800 4.285347 4.772424 0.000000 36 H 10.048718 2.501088 4.735473 4.551941 1.775492 37 H 9.102875 2.479090 4.868258 4.902487 1.773788 38 H 8.734740 4.050845 2.617917 3.475170 3.509058 39 H 10.603446 4.332202 4.555523 4.593097 3.573695 40 H 13.989386 4.506359 6.160430 4.656749 6.460747 41 H 13.082471 5.818785 6.625669 6.125802 5.584098 42 H 11.816767 4.953045 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728046 5.461433 5.941634 44 H 10.988786 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864846 5.947513 7.128824 6.743558 46 H 4.604687 5.593550 4.493802 6.030756 3.873504 47 H 2.681454 8.978770 7.732678 9.162544 8.243660 48 H 2.681888 8.068777 6.699144 8.357997 6.136584 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958313 6.157148 6.085677 4.956938 0.000000 41 H 4.548891 6.314824 4.798239 2.500073 4.304213 42 H 6.468418 7.229344 4.532606 5.381973 4.737901 43 H 6.825423 5.583467 6.725468 8.406025 9.388541 44 H 7.341775 8.396521 3.699606 4.735681 7.230592 45 H 8.036336 6.761516 7.502163 9.376742 11.223377 46 H 5.574401 4.970681 4.392908 6.073570 9.528900 47 H 9.776808 8.567558 8.855653 10.818035 13.326404 48 H 7.894951 7.254258 6.452403 8.137896 11.955066 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904997 4.173174 9.360454 0.000000 45 H 11.717493 9.243590 2.261377 10.099037 0.000000 46 H 8.541893 7.991295 4.803785 7.415939 4.302299 47 H 13.269025 11.115795 4.711870 11.241898 2.453859 48 H 10.584789 10.119108 6.354713 8.923425 4.963199 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374378158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2556 2114. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2430 665. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000002679 -0.000001916 2 9 0.000000379 -0.000002371 -0.000000587 3 9 -0.000000056 0.000000574 -0.000000100 4 8 -0.000000229 0.000001247 0.000000502 5 7 -0.000000198 -0.000001054 0.000002646 6 7 0.000000162 -0.000000071 -0.000001202 7 7 -0.000000438 0.000000196 0.000003311 8 7 -0.000000410 -0.000001253 0.000004711 9 7 -0.000000415 0.000002906 -0.000000035 10 6 0.000000002 -0.000000062 0.000000105 11 6 0.000000224 -0.000000395 -0.000001465 12 6 0.000000033 -0.000001287 0.000001175 13 6 -0.000000017 0.000000099 0.000000017 14 6 0.000000200 0.000000880 -0.000002534 15 6 0.000000321 -0.000000897 -0.000001510 16 6 0.000000169 -0.000001050 -0.000000288 17 6 -0.000000239 0.000001424 0.000000311 18 6 0.000000283 -0.000000804 -0.000001355 19 6 0.000000150 -0.000000923 -0.000000369 20 6 -0.000000255 0.000001603 0.000000285 21 6 -0.000000167 -0.000001899 0.000003440 22 6 0.000000513 -0.000002240 -0.000001733 23 6 -0.000000031 0.000000422 -0.000000056 24 6 0.000000130 -0.000000032 -0.000001076 25 6 -0.000000556 0.000000026 0.000004560 26 6 0.000000230 -0.000000706 -0.000001263 27 6 -0.000000140 0.000001416 -0.000000608 28 6 0.000000095 0.000000027 -0.000000940 29 6 -0.000000308 0.000002176 -0.000000372 30 6 -0.000000150 0.000001504 -0.000000547 31 6 -0.000000124 0.000002324 -0.000000340 32 1 0.000000407 -0.000001326 -0.000001848 33 1 0.000000021 -0.000001316 0.000001255 34 1 0.000000209 -0.000002341 0.000000827 35 1 0.000000029 0.000001805 -0.000002185 36 1 0.000000155 0.000001208 -0.000002566 37 1 0.000000367 0.000000584 -0.000003617 38 1 -0.000000363 0.000001303 0.000001568 39 1 -0.000000377 0.000002340 0.000000571 40 1 0.000000324 -0.000001845 -0.000000622 41 1 -0.000000414 0.000002640 0.000000510 42 1 0.000000002 -0.000002944 0.000003125 43 1 0.000000633 -0.000003027 -0.000001900 44 1 -0.000000776 0.000000846 0.000005389 45 1 0.000000442 -0.000001798 -0.000001646 46 1 -0.000000194 0.000001934 -0.000000462 47 1 0.000000224 -0.000000463 -0.000001156 48 1 -0.000000437 0.000003300 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000015 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 88 Trust test= 0.00D+00 RLast= 5.31D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00240 0.00328 0.00358 0.00529 Eigenvalues --- 0.00734 0.00968 0.01333 0.01454 0.01490 Eigenvalues --- 0.01746 0.01807 0.01905 0.02002 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02123 0.02130 Eigenvalues --- 0.02141 0.02152 0.02162 0.02188 0.02196 Eigenvalues --- 0.02202 0.02228 0.02235 0.02272 0.02399 Eigenvalues --- 0.02447 0.02563 0.02958 0.03775 0.04619 Eigenvalues --- 0.04783 0.04915 0.05406 0.05514 0.05621 Eigenvalues --- 0.05713 0.05842 0.05973 0.06548 0.07265 Eigenvalues --- 0.07980 0.08221 0.08306 0.09417 0.12662 Eigenvalues --- 0.13851 0.15095 0.15534 0.15971 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16029 Eigenvalues --- 0.16059 0.16084 0.16124 0.16251 0.17075 Eigenvalues --- 0.18115 0.18861 0.19627 0.20156 0.21989 Eigenvalues --- 0.22411 0.22736 0.23079 0.23885 0.24019 Eigenvalues --- 0.24058 0.24407 0.24910 0.24947 0.25031 Eigenvalues --- 0.25162 0.25486 0.25756 0.25951 0.26291 Eigenvalues --- 0.26715 0.28513 0.28759 0.29429 0.30647 Eigenvalues --- 0.31567 0.31842 0.33134 0.34431 0.34473 Eigenvalues --- 0.34561 0.34678 0.34735 0.34856 0.35045 Eigenvalues --- 0.35232 0.35436 0.35478 0.35500 0.35537 Eigenvalues --- 0.35627 0.35674 0.35703 0.36019 0.36083 Eigenvalues --- 0.36227 0.40870 0.41288 0.41605 0.41815 Eigenvalues --- 0.41931 0.42879 0.44182 0.44616 0.45248 Eigenvalues --- 0.45695 0.46146 0.46472 0.46830 0.47151 Eigenvalues --- 0.47222 0.48218 0.49364 0.49578 0.51029 Eigenvalues --- 0.51324 0.52852 0.53748 0.55000 0.59619 Eigenvalues --- 0.62203 0.64259 1.25501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.82930086D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.32781919D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 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1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 0.00000 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-0.00196 D121 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.451186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785099 2.573015 2 9 0 -3.575945 -1.125950 1.748583 3 9 0 -7.051386 -1.125027 -1.411086 4 8 0 -0.882149 0.266437 -1.285301 5 7 0 -2.115589 2.064144 0.705495 6 7 0 1.549895 -1.023393 0.242608 7 7 0 -1.794344 2.768365 -0.416004 8 7 0 -3.442149 3.817350 0.726052 9 7 0 8.661455 1.011313 -1.651982 10 6 0 -1.571929 -0.220248 -0.149368 11 6 0 -0.893978 -1.578998 0.258532 12 6 0 -1.436424 0.809747 1.008312 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817068 -2.549938 -0.934181 15 6 0 0.478253 -1.405638 0.870545 16 6 0 -3.986881 -0.904010 0.469164 17 6 0 -3.548265 -0.266488 -1.777161 18 6 0 2.663828 -0.995033 1.065035 19 6 0 -5.327198 -1.132320 0.191433 20 6 0 -4.886035 -0.481844 -2.108332 21 6 0 -3.098636 2.706283 1.366350 22 6 0 2.423531 -1.376951 2.363747 23 6 0 -5.753536 -0.911338 -1.112615 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620979 3.804829 -0.356646 26 6 0 5.141466 -0.594453 1.261483 27 6 0 4.024921 -0.131225 -0.833877 28 6 0 6.350352 -0.188773 0.714244 29 6 0 5.229247 0.276393 -1.392262 30 6 0 6.403533 0.251204 -0.620688 31 6 0 7.648661 0.670281 -1.189753 32 1 0 -1.535274 -2.019416 1.026512 33 1 0 -0.376972 1.023144 1.163578 34 1 0 -1.864326 0.423986 1.932566 35 1 0 -0.165980 -2.147811 -1.711264 36 1 0 -1.809389 -2.719935 -1.358772 37 1 0 -0.415364 -3.512145 -0.605496 38 1 0 -1.066907 1.224722 -1.353731 39 1 0 -2.850959 0.060745 -2.538580 40 1 0 -6.007419 -1.468680 0.964112 41 1 0 -5.253121 -0.322712 -3.115598 42 1 0 -3.519731 2.338876 2.291381 43 1 0 3.112714 -1.438319 3.192794 44 1 0 -2.623616 4.572573 -1.117865 45 1 0 5.124520 -0.935501 2.290766 46 1 0 3.116998 -0.112132 -1.424297 47 1 0 7.255034 -0.211806 1.311682 48 1 0 5.267173 0.615146 -2.421823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463825 0.000000 3 F 8.794692 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155649 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759399 3.148493 4.814865 7 N 6.016604 4.798462 6.617038 2.801326 1.362676 8 N 7.243451 5.049722 6.482364 4.817482 2.198617 9 N 9.385264 12.879662 15.859236 9.579648 11.082005 10 C 3.912035 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743188 2.978670 6.412849 2.421378 1.458244 13 C 5.064395 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157607 7.872741 3.048639 4.335279 16 C 5.267599 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278466 10.026637 4.437267 5.686005 19 C 6.570212 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043803 3.880714 6.165819 4.230475 1.347388 22 C 1.724365 6.036152 10.202298 5.190741 5.932499 23 C 7.535929 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188020 5.226917 6.624418 25 C 7.160303 5.445781 6.711470 4.050451 2.100844 26 C 4.724799 8.747171 12.493589 6.596300 7.748684 27 C 4.999352 8.088988 11.135771 4.943809 6.700386 28 C 6.102536 10.023948 13.601477 7.517610 8.760586 29 C 6.319481 9.453194 12.360351 6.112339 7.844951 30 C 6.795676 10.348912 13.548195 7.315948 8.810275 31 C 8.223335 11.741041 14.810926 8.540898 10.043675 32 H 2.778626 2.341795 6.096664 3.316048 4.137061 33 H 3.341912 3.897982 7.469360 2.612435 2.077573 34 H 3.490569 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967426 2.554004 5.232807 36 H 4.789701 3.913714 5.479507 3.127873 5.219422 37 H 3.803961 4.607047 7.098176 3.867519 5.975321 38 H 5.274528 4.630905 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964485 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950932 3.507537 6.178954 4.903519 2.135913 43 H 2.456338 6.849925 11.162562 6.238466 6.766761 44 H 8.093217 6.449544 7.221757 4.647962 3.142443 45 H 4.454132 8.719422 12.727621 7.093165 7.995633 46 H 4.932211 7.475994 10.218717 4.019429 6.054103 47 H 6.799630 10.878264 14.591816 8.554927 9.662090 48 H 7.142310 9.930984 12.481855 6.263181 8.147693 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674202 12.650143 0.000000 10 C 3.247226 3.008716 4.535007 10.416177 0.000000 11 C 2.506286 4.490571 5.986011 10.082960 1.572323 12 C 3.586755 2.448054 3.626055 10.444374 1.555467 13 C 4.697322 3.474568 4.468206 11.870331 1.542534 14 C 3.052489 5.432120 7.084475 10.150869 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759619 12.967194 2.584977 17 C 5.535667 3.760230 4.791146 12.277040 2.560811 18 C 1.384932 6.019297 7.781831 6.883251 4.474003 19 C 6.878146 5.297678 5.323389 14.271501 3.879441 20 C 6.873237 4.794412 5.348048 13.637164 3.858662 21 C 6.064827 2.209483 1.327574 12.258996 3.632192 22 C 2.321093 6.534610 8.004312 7.793689 4.859775 23 C 7.428949 5.449834 5.575276 14.552644 4.346410 24 C 2.463842 6.714885 8.607155 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695082 4.164699 26 C 3.757855 7.888470 9.665875 4.843251 6.870240 27 C 2.842628 6.515066 8.589631 4.844805 5.639256 28 C 4.895244 8.738317 10.580275 3.518583 7.969276 29 C 4.230824 7.516238 9.603059 3.519604 6.931625 30 C 5.091923 8.578064 10.557867 2.596063 8.003275 31 C 6.489617 9.704174 11.686763 1.164350 9.321734 32 H 3.335391 5.007077 6.147706 10.969636 2.149660 33 H 2.957924 2.747694 4.170651 9.466820 2.167435 34 H 4.075264 3.319156 3.931936 11.134900 2.198860 35 H 2.833048 5.338358 7.228897 9.375883 2.851616 36 H 4.089922 5.568705 7.053261 11.119657 2.787020 37 H 3.282592 6.432908 8.040892 10.195364 3.518846 38 H 3.801312 1.947134 4.085216 9.735272 1.947684 39 H 5.317695 3.599024 5.011927 11.585565 2.724556 40 H 7.604725 6.132478 5.880426 15.105303 4.740463 41 H 7.619024 5.367095 5.931105 14.054793 4.728656 42 H 6.418990 3.239036 2.154567 12.872211 4.037364 43 H 3.364248 7.402624 8.756318 7.762801 5.882145 44 H 7.112237 2.106055 2.154156 11.845703 5.001516 45 H 4.120755 8.301561 9.920975 5.643160 7.162979 46 H 2.462678 5.782318 7.942748 5.661711 4.860368 47 H 5.860904 9.682848 11.445819 3.501050 8.947067 48 H 4.858205 7.650143 9.798751 3.502963 7.255016 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837470 4.511115 17 C 3.593322 3.657460 1.400548 3.658442 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851424 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770085 2.452465 23 C 5.093242 5.108612 2.803935 5.204379 6.558387 24 C 4.961558 5.591964 7.085295 5.364140 3.597617 25 C 5.687405 3.498113 4.296534 6.631042 6.185483 26 C 6.196920 6.730863 8.383478 6.644470 4.749358 27 C 5.242611 5.839981 7.099696 5.413417 4.136186 28 C 7.390583 7.856042 9.488039 7.724268 5.998894 29 C 6.607683 7.104815 8.370362 6.689985 5.524623 30 C 7.574717 8.026864 9.489835 7.751242 6.330706 31 C 8.951730 9.348247 10.790282 9.061109 7.743966 32 H 1.093170 2.830948 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762534 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775409 39 H 3.787132 3.891318 2.134659 3.677836 4.985585 40 H 5.163070 5.107561 3.433475 5.631375 6.486653 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135834 2.885250 3.971678 6.450515 5.658978 43 H 4.968226 5.524529 7.246710 5.806101 3.512021 44 H 6.536661 4.482066 5.098840 7.350342 7.022419 45 H 6.384856 6.909166 8.651810 6.950479 4.881174 46 H 4.590375 5.244150 6.256783 4.654029 3.728596 47 H 8.329750 8.756543 10.470765 8.698827 6.895259 48 H 7.068123 7.532723 8.616773 7.017750 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824676 4.349850 6.855401 4.591491 5.043051 22 C 6.701231 7.351367 1.374866 8.053111 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850348 1.474339 9.307500 9.221418 25 C 4.972004 4.410595 7.279357 5.656806 5.155041 26 C 9.167896 9.211533 2.517488 10.536946 10.579183 27 C 8.153777 7.632904 2.490905 9.461267 9.008457 28 C 10.364845 10.207632 3.789930 11.727267 11.589185 29 C 9.476036 8.802703 3.773090 10.767130 10.168904 30 C 10.511089 10.032134 4.287209 11.839921 11.410731 31 C 11.858172 11.251388 5.718908 13.173077 12.621006 32 H 2.750480 3.871107 4.322418 3.982836 4.839315 33 H 4.150612 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823941 4.176735 5.126413 35 H 4.571717 3.870862 4.128504 5.593716 5.021158 36 H 3.373485 3.036139 5.372132 4.159163 3.877711 37 H 4.551153 4.660703 4.313693 5.515866 5.606080 38 H 4.047307 2.925771 4.969520 5.108156 4.250591 39 H 3.356723 1.083086 6.671850 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978184 3.405497 1.083817 42 H 3.749002 4.831332 7.131288 4.441387 5.401918 43 H 7.622854 8.392990 2.219315 8.962919 9.643483 44 H 5.862603 4.970529 7.982503 6.447435 5.625539 45 H 9.291763 9.602750 2.749721 10.662286 10.943906 46 H 7.394415 6.676382 2.679860 8.657703 8.040717 47 H 11.294673 11.236334 4.664059 12.665499 12.616456 48 H 9.813417 8.882838 4.639856 11.050948 10.217108 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126494 8.897545 0.000000 24 C 7.829237 2.544865 9.850676 0.000000 25 C 2.098493 7.726478 5.711973 7.948386 0.000000 26 C 8.877226 3.035533 11.155170 1.407115 9.067942 27 C 7.977312 3.786963 9.813485 1.406565 7.738750 28 C 9.904038 4.421827 12.262284 2.431996 9.878281 29 C 9.103183 4.971237 11.050358 2.432367 8.668818 30 C 10.013338 5.234325 12.222431 2.813037 9.702566 31 C 11.233137 6.642327 13.495420 4.244750 10.769632 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206482 3.878618 6.150667 4.666770 3.883867 34 H 2.655749 4.670654 5.116851 6.078346 4.152483 35 H 6.452474 4.889326 5.753958 4.937973 6.579965 36 H 6.207438 5.794684 4.346022 6.429293 6.650976 37 H 7.053862 4.629771 5.959651 5.384820 7.646226 38 H 3.704292 5.724640 5.156101 5.649562 3.172738 39 H 4.723208 7.343026 3.376873 7.483332 4.339573 40 H 5.104227 8.546830 2.165152 10.016717 6.404864 41 H 5.822755 9.490291 2.146821 9.898793 5.619304 42 H 1.080736 7.009633 5.209699 8.222029 3.157343 43 H 7.687295 1.079842 9.870392 2.952233 8.541918 44 H 3.143247 8.543544 6.314246 8.509135 1.081153 45 H 9.040876 2.737800 11.398056 2.167582 9.458979 46 H 7.373282 4.053387 8.911916 2.150086 7.029000 47 H 10.757170 5.080140 13.251016 3.414197 10.791307 48 H 9.418592 5.912397 11.202687 3.414756 8.755683 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751466 4.969814 6.850367 6.206420 7.053704 34 H 7.111167 6.530291 8.327107 7.835499 8.654852 35 H 6.278465 4.732872 7.223815 5.923428 7.078357 36 H 7.726435 6.404382 8.791220 7.649935 8.764961 37 H 6.548045 5.585598 7.652544 6.843512 7.788478 38 H 6.978011 5.294861 7.828807 6.367289 7.569185 39 H 8.874042 7.086649 9.762543 8.163962 9.453053 40 H 11.187061 10.279562 12.426387 11.612943 12.629383 41 H 11.281848 9.556410 12.219910 10.639964 11.934468 42 H 9.202252 8.531729 10.309942 9.714302 10.550340 43 H 2.925390 4.330669 4.264607 5.333168 5.312873 44 H 9.625796 8.149197 10.322749 8.955440 10.020521 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258469 0.000000 34 H 10.015312 2.626675 1.778357 0.000000 35 H 8.323595 3.063800 4.285346 4.772423 0.000000 36 H 10.048724 2.501089 4.735473 4.551941 1.775492 37 H 9.102887 2.479090 4.868258 4.902487 1.773788 38 H 8.734726 4.050846 2.617916 3.475169 3.509057 39 H 10.603438 4.332202 4.555523 4.593096 3.573694 40 H 13.989382 4.506360 6.160431 4.656749 6.460749 41 H 13.082465 5.818785 6.625670 6.125802 5.584097 42 H 11.816746 4.953046 3.588875 2.556544 6.884706 43 H 6.650393 5.160837 4.728047 5.461436 5.941633 44 H 10.988755 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864843 5.947542 7.128849 6.743540 46 H 4.604688 5.593553 4.493749 6.030717 3.873537 47 H 2.681454 8.978768 7.732694 9.162557 8.243650 48 H 2.681888 8.068780 6.699100 8.357962 6.136610 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958314 6.157150 6.085677 4.956938 0.000000 41 H 4.548890 6.314823 4.798240 2.500074 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737903 43 H 6.825422 5.583466 6.725467 8.406024 9.388545 44 H 7.341776 8.396521 3.699605 4.735684 7.230594 45 H 8.036320 6.761490 7.502179 9.376746 11.223385 46 H 5.574426 4.970725 4.392861 6.073552 9.528888 47 H 9.776799 8.567544 8.855662 10.818036 13.326409 48 H 7.894972 7.254296 6.452363 8.137879 11.955054 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536962 7.685641 0.000000 44 H 5.905001 4.173174 9.360454 0.000000 45 H 11.717496 9.243626 2.261381 10.099072 0.000000 46 H 8.541881 7.991237 4.803782 7.415862 4.302299 47 H 13.269025 11.115815 4.711871 11.241917 2.453860 48 H 10.584776 10.119052 6.354710 8.923346 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376946028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3353 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000646 -0.000002757 -0.000001966 2 9 0.000000423 -0.000002362 -0.000000614 3 9 -0.000000022 0.000000573 -0.000000096 4 8 -0.000000217 0.000001233 0.000000520 5 7 -0.000000300 -0.000001115 0.000002674 6 7 0.000000196 -0.000000110 -0.000001288 7 7 -0.000000309 0.000000384 0.000003287 8 7 -0.000000383 -0.000001371 0.000004759 9 7 -0.000000349 0.000002914 -0.000000070 10 6 0.000000017 -0.000000069 -0.000000002 11 6 0.000000262 -0.000000458 -0.000001495 12 6 0.000000037 -0.000001412 0.000001174 13 6 0.000000026 0.000000103 0.000000131 14 6 0.000000185 0.000000899 -0.000002494 15 6 0.000000205 -0.000000781 -0.000001390 16 6 0.000000143 -0.000001053 -0.000000269 17 6 -0.000000244 0.000001442 0.000000261 18 6 0.000000295 -0.000000835 -0.000001330 19 6 0.000000167 -0.000000922 -0.000000398 20 6 -0.000000259 0.000001609 0.000000277 21 6 -0.000000244 -0.000001691 0.000003500 22 6 0.000000478 -0.000002163 -0.000001718 23 6 -0.000000092 0.000000406 -0.000000018 24 6 0.000000154 -0.000000030 -0.000001056 25 6 -0.000000620 -0.000000044 0.000004507 26 6 0.000000239 -0.000000679 -0.000001284 27 6 -0.000000083 0.000001409 -0.000000608 28 6 0.000000124 0.000000096 -0.000001084 29 6 -0.000000182 0.000002181 -0.000000350 30 6 -0.000000108 0.000001504 -0.000000551 31 6 -0.000000391 0.000002243 -0.000000204 32 1 0.000000378 -0.000001319 -0.000001840 33 1 0.000000050 -0.000001313 0.000001245 34 1 0.000000191 -0.000002333 0.000000847 35 1 0.000000033 0.000001800 -0.000002197 36 1 0.000000158 0.000001201 -0.000002573 37 1 0.000000376 0.000000579 -0.000003624 38 1 -0.000000390 0.000001323 0.000001564 39 1 -0.000000384 0.000002347 0.000000556 40 1 0.000000328 -0.000001844 -0.000000629 41 1 -0.000000399 0.000002644 0.000000503 42 1 0.000000046 -0.000002952 0.000003078 43 1 0.000000616 -0.000003047 -0.000001884 44 1 -0.000000774 0.000000825 0.000005408 45 1 0.000000449 -0.000001787 -0.000001638 46 1 -0.000000215 0.000001923 -0.000000479 47 1 0.000000187 -0.000000461 -0.000001166 48 1 -0.000000441 0.000003272 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005408 RMS 0.000001477 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 0.000000030 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= -4.87D-11 DEPred=-2.45D-12 R= 1.99D+01 Trust test= 1.99D+01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00240 0.00335 0.00339 0.00533 Eigenvalues --- 0.00730 0.00967 0.01336 0.01456 0.01491 Eigenvalues --- 0.01744 0.01816 0.01902 0.02003 0.02019 Eigenvalues --- 0.02081 0.02088 0.02115 0.02121 0.02130 Eigenvalues --- 0.02142 0.02152 0.02162 0.02189 0.02198 Eigenvalues --- 0.02203 0.02228 0.02235 0.02272 0.02399 Eigenvalues --- 0.02447 0.02568 0.02963 0.03776 0.04547 Eigenvalues --- 0.04796 0.04925 0.05388 0.05514 0.05619 Eigenvalues --- 0.05639 0.05841 0.06002 0.06555 0.07250 Eigenvalues --- 0.07969 0.08253 0.08306 0.09420 0.12670 Eigenvalues --- 0.13850 0.15074 0.15560 0.15972 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16029 Eigenvalues --- 0.16060 0.16085 0.16129 0.16254 0.17081 Eigenvalues --- 0.18114 0.18887 0.19645 0.20099 0.21989 Eigenvalues --- 0.22414 0.22739 0.23115 0.23887 0.24022 Eigenvalues --- 0.24093 0.24414 0.24910 0.24951 0.25037 Eigenvalues --- 0.25163 0.25485 0.25759 0.25940 0.26298 Eigenvalues --- 0.26762 0.28523 0.28724 0.29471 0.30642 Eigenvalues --- 0.31569 0.31837 0.32854 0.34432 0.34486 Eigenvalues --- 0.34561 0.34675 0.34742 0.34845 0.35042 Eigenvalues --- 0.35228 0.35436 0.35481 0.35503 0.35536 Eigenvalues --- 0.35625 0.35669 0.35704 0.36021 0.36075 Eigenvalues --- 0.36173 0.40856 0.41302 0.41635 0.41779 Eigenvalues --- 0.41941 0.42889 0.44159 0.44666 0.45227 Eigenvalues --- 0.45691 0.46150 0.46488 0.46832 0.47156 Eigenvalues --- 0.47221 0.48202 0.49372 0.49582 0.51106 Eigenvalues --- 0.51519 0.52923 0.53738 0.54995 0.59468 Eigenvalues --- 0.62147 0.64193 1.25518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.36741173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.06539380D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 -0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 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-0.98966 D11 1.10063 -0.00000 0.00000 -0.00000 -0.00000 1.10063 D12 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D13 2.12956 -0.00000 0.00000 -0.00001 -0.00001 2.12955 D14 -2.06334 0.00000 0.00000 -0.00001 -0.00001 -2.06335 D15 -0.00690 -0.00000 0.00000 -0.00001 -0.00001 -0.00691 D16 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00299 D17 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D18 -3.12414 0.00000 0.00000 0.00001 0.00001 -3.12414 D19 0.02357 0.00000 0.00000 0.00001 0.00001 0.02357 D20 -0.00768 -0.00000 0.00000 -0.00001 -0.00001 -0.00769 D21 -3.11203 -0.00000 0.00000 -0.00000 -0.00000 -3.11204 D22 0.00500 -0.00000 0.00000 0.00000 0.00000 0.00501 D23 -3.13435 -0.00000 0.00000 -0.00000 -0.00000 -3.13435 D24 0.00611 0.00000 0.00000 0.00000 0.00000 0.00611 D25 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D26 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92236 -0.00000 0.00000 0.00000 0.00000 -0.92236 D31 1.25291 0.00000 0.00000 0.00000 0.00000 1.25291 D32 -2.98310 -0.00000 0.00000 0.00000 0.00000 -2.98310 D33 -2.99005 -0.00000 0.00000 0.00000 0.00000 -2.99005 D34 -0.81478 0.00000 0.00000 0.00000 0.00000 -0.81478 D35 1.23240 -0.00000 0.00000 0.00000 0.00000 1.23240 D36 1.17194 0.00000 0.00000 0.00000 0.00000 1.17194 D37 -2.93598 0.00000 0.00000 0.00000 0.00000 -2.93597 D38 -0.88880 0.00000 0.00000 0.00000 0.00000 -0.88880 D39 1.14987 0.00000 0.00000 0.00000 0.00000 1.14987 D40 -0.93642 -0.00000 0.00000 0.00000 0.00000 -0.93642 D41 -3.03654 -0.00000 0.00000 0.00000 0.00000 -3.03653 D42 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08645 D43 1.11043 0.00000 0.00000 0.00000 0.00000 1.11044 D44 -0.98968 0.00000 0.00000 0.00000 0.00000 -0.98967 D45 -0.97639 0.00000 0.00000 0.00000 0.00000 -0.97639 D46 -3.06268 -0.00000 0.00000 0.00000 0.00000 -3.06268 D47 1.12039 -0.00000 0.00000 0.00000 0.00000 1.12039 D48 -3.10015 0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12105 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 -0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96327 -0.00000 0.00000 -0.00001 -0.00001 1.96326 D64 -1.21808 -0.00000 0.00000 -0.00001 -0.00001 -1.21809 D65 -2.13021 -0.00000 0.00000 -0.00001 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3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D87 3.13922 0.00000 0.00000 0.00001 0.00001 3.13922 D88 0.00051 -0.00000 0.00000 -0.00001 -0.00001 0.00050 D89 -3.07698 -0.00000 0.00000 -0.00007 -0.00007 -3.07705 D90 0.06527 -0.00000 0.00000 -0.00007 -0.00007 0.06520 D91 0.06716 -0.00000 0.00000 -0.00008 -0.00008 0.06708 D92 -3.07379 -0.00000 0.00000 -0.00008 -0.00008 -3.07386 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D102 0.00816 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14140 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00391 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.178661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785095 2.573002 2 9 0 -3.575937 -1.125968 1.748575 3 9 0 -7.051388 -1.125025 -1.411083 4 8 0 -0.882154 0.266458 -1.285301 5 7 0 -2.115597 2.064142 0.705516 6 7 0 1.549900 -1.023391 0.242597 7 7 0 -1.794356 2.768378 -0.415975 8 7 0 -3.442172 3.817337 0.726089 9 7 0 8.661474 1.011269 -1.651984 10 6 0 -1.571931 -0.220240 -0.149372 11 6 0 -0.893975 -1.578992 0.258514 12 6 0 -1.436426 0.809745 1.008319 13 6 0 -3.058004 -0.467613 -0.480735 14 6 0 -0.817059 -2.549919 -0.934209 15 6 0 0.478254 -1.405633 0.870531 16 6 0 -3.986878 -0.904016 0.469159 17 6 0 -3.548270 -0.266469 -1.777160 18 6 0 2.663829 -0.995028 1.065029 19 6 0 -5.327195 -1.132328 0.191430 20 6 0 -4.886041 -0.481826 -2.108329 21 6 0 -3.098649 2.706267 1.366377 22 6 0 2.423526 -1.376944 2.363741 23 6 0 -5.753537 -0.911334 -1.112614 24 6 0 3.958288 -0.571921 0.500201 25 6 0 -2.621002 3.804832 -0.356609 26 6 0 5.141452 -0.594369 1.261511 27 6 0 4.024947 -0.131317 -0.833909 28 6 0 6.350342 -0.188699 0.714272 29 6 0 5.229277 0.276289 -1.392294 30 6 0 6.403545 0.251183 -0.620690 31 6 0 7.648677 0.670247 -1.189754 32 1 0 -1.535271 -2.019420 1.026488 33 1 0 -0.376974 1.023144 1.163582 34 1 0 -1.864322 0.423974 1.932571 35 1 0 -0.165974 -2.147781 -1.711289 36 1 0 -1.809380 -2.719917 -1.358801 37 1 0 -0.415351 -3.512127 -0.605534 38 1 0 -1.066919 1.224743 -1.353723 39 1 0 -2.850969 0.060775 -2.538578 40 1 0 -6.007412 -1.468699 0.964108 41 1 0 -5.253129 -0.322685 -3.115592 42 1 0 -3.519740 2.338847 2.291405 43 1 0 3.112706 -1.438318 3.192790 44 1 0 -2.623646 4.572583 -1.117820 45 1 0 5.124489 -0.935337 2.290820 46 1 0 3.117038 -0.112287 -1.424352 47 1 0 7.255009 -0.211667 1.311735 48 1 0 5.267220 0.614969 -2.421878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463809 0.000000 3 F 8.794682 4.697042 0.000000 4 O 4.668646 4.289490 6.325463 0.000000 5 N 5.155634 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343472 8.759402 3.148503 4.814875 7 N 6.016592 4.798462 6.617039 2.801329 1.362676 8 N 7.243435 5.049716 6.482352 4.817481 2.198617 9 N 9.385265 12.879667 15.859250 9.579668 11.082040 10 C 3.912029 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743174 2.978669 6.412849 2.421378 1.458244 13 C 5.064387 2.381493 4.152692 2.433210 2.950441 14 C 3.921307 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157600 7.872739 3.048641 4.335277 16 C 5.267587 1.361999 3.602135 3.753325 3.516748 17 C 6.308912 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278459 10.026637 4.437274 5.686007 19 C 6.570201 2.343426 2.353921 4.888325 4.560270 20 C 7.450209 4.123955 2.364018 4.155528 4.698408 21 C 6.043786 3.880709 6.165811 4.230475 1.347388 22 C 1.724365 6.036139 10.202291 5.190742 5.932488 23 C 7.535920 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657020 11.188024 5.226929 6.624429 25 C 7.160290 5.445777 6.711462 4.050451 2.100844 26 C 4.724799 8.747153 12.493586 6.596295 7.748649 27 C 4.999353 8.089004 11.135788 4.943847 6.700459 28 C 6.102536 10.023934 13.601477 7.517610 8.760564 29 C 6.319482 9.453209 12.360370 6.112375 7.845023 30 C 6.795677 10.348914 13.548206 7.315966 8.810302 31 C 8.223336 11.741045 14.810938 8.540917 10.043707 32 H 2.778626 2.341791 6.096658 3.316047 4.137062 33 H 3.341901 3.897982 7.469359 2.612433 2.077573 34 H 3.490549 2.316419 6.362788 3.368111 2.063723 35 H 4.398464 4.964132 6.967430 2.554003 5.232807 36 H 4.789705 3.913717 5.479512 3.127872 5.219424 37 H 3.803971 4.607048 7.098179 3.867518 5.975321 38 H 5.274525 4.630903 6.429508 0.978330 2.458614 39 H 6.525629 4.507063 4.507869 2.342912 3.883091 40 H 6.964472 2.577776 2.617161 5.859939 5.262515 41 H 8.406657 5.207530 2.604388 4.775194 5.490166 42 H 5.950912 3.507530 6.178945 4.903517 2.135913 43 H 2.456336 6.849910 11.162553 6.238467 6.766750 44 H 8.093206 6.449540 7.221748 4.647962 3.142443 45 H 4.454133 8.719391 12.727610 7.093146 7.995556 46 H 4.932212 7.476024 10.218743 4.019493 6.054226 47 H 6.799630 10.878243 14.591811 8.554918 9.662042 48 H 7.142312 9.931010 12.481882 6.263232 8.147802 6 7 8 9 10 6 N 0.000000 7 N 5.098556 0.000000 8 N 6.970451 2.262725 0.000000 9 N 7.635691 10.674246 12.650198 0.000000 10 C 3.247232 3.008718 4.535004 10.416191 0.000000 11 C 2.506286 4.490573 5.986009 10.082959 1.572324 12 C 3.586762 2.448054 3.626056 10.444396 1.555467 13 C 4.697327 3.474570 4.468199 11.870345 1.542534 14 C 3.052483 5.432123 7.084473 10.150855 2.571615 15 C 1.299551 4.923639 6.532229 8.897729 2.578491 16 C 5.542697 4.367733 4.759610 12.967204 2.584976 17 C 5.535674 3.760231 4.791136 12.277058 2.560811 18 C 1.384932 6.019303 7.781836 6.883251 4.474005 19 C 6.878148 5.297679 5.323378 14.271512 3.879441 20 C 6.873243 4.794414 5.348036 13.637182 3.858661 21 C 6.064836 2.209483 1.327574 12.259038 3.632191 22 C 2.321093 6.534603 8.004303 7.793690 4.859771 23 C 7.428953 5.449835 5.575264 14.552659 4.346410 24 C 2.463843 6.714901 8.607173 5.409099 5.579332 25 C 6.408371 1.327067 1.358938 11.695138 4.164697 26 C 3.757857 7.888438 9.665838 4.843251 6.870230 27 C 2.842626 6.515150 8.589722 4.844805 5.639285 28 C 4.895246 8.738298 10.580255 3.518583 7.969270 29 C 4.230822 7.516323 9.603155 3.519604 6.931653 30 C 5.091923 8.578097 10.557908 2.596063 8.003286 31 C 6.489617 9.704214 11.686812 1.164350 9.321747 32 H 3.335391 5.007078 6.147702 10.969635 2.149660 33 H 2.957932 2.747692 4.170654 9.466842 2.167434 34 H 4.075265 3.319155 3.931936 11.134915 2.198861 35 H 2.833045 5.338360 7.228895 9.375871 2.851616 36 H 4.089919 5.568709 7.053259 11.119645 2.787021 37 H 3.282582 6.432910 8.040890 10.195339 3.518847 38 H 3.801327 1.947137 4.085216 9.735305 1.947684 39 H 5.317706 3.599026 5.011919 11.585587 2.724557 40 H 7.604725 6.132478 5.880415 15.105311 4.740463 41 H 7.619031 5.367096 5.931093 14.054813 4.728656 42 H 6.418996 3.239035 2.154567 12.872248 4.037361 43 H 3.364248 7.402616 8.756309 7.762805 5.882141 44 H 7.112253 2.106055 2.154156 11.845768 5.001515 45 H 4.120760 8.301485 9.920886 5.643159 7.162956 46 H 2.462672 5.782460 7.942895 5.661710 4.860418 47 H 5.860906 9.682802 11.445765 3.501050 8.947053 48 H 4.858202 7.650273 9.798896 3.502963 7.255056 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837472 4.511111 17 C 3.593323 3.657460 1.400549 3.658445 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859830 5.851420 20 C 4.768890 4.825090 2.447648 4.712979 6.205053 21 C 4.944835 2.547153 3.672464 6.174613 5.472461 22 C 3.934287 4.638750 6.242203 4.770088 2.452464 23 C 5.093241 5.108612 2.803936 5.204383 6.558385 24 C 4.961558 5.591970 7.085300 5.364136 3.597618 25 C 5.687404 3.498113 4.296529 6.631040 6.185484 26 C 6.196923 6.730833 8.383470 6.644488 4.749360 27 C 5.242608 5.840034 7.099720 5.413383 4.136185 28 C 7.390585 7.856023 9.488035 7.724279 5.998896 29 C 6.607681 7.104865 8.370386 6.689953 5.524622 30 C 7.574717 8.026880 9.489846 7.751232 6.330707 31 C 8.951730 9.348267 10.790295 9.061097 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836168 4.261365 3.156431 35 H 2.175691 4.213938 3.563856 1.090633 2.762537 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722979 38 H 3.238850 2.426520 2.755104 3.806113 3.775413 39 H 3.787134 3.891319 2.134660 3.677840 4.985589 40 H 5.163068 5.107561 3.433475 5.631377 6.486648 41 H 5.653771 5.732038 3.432499 5.421967 7.064752 42 H 5.135830 2.885249 3.971672 6.450512 5.658973 43 H 4.968225 5.524519 7.246704 5.806103 3.512021 44 H 6.536661 4.482065 5.098835 7.350341 7.022421 45 H 6.384863 6.909105 8.651791 6.950518 4.881178 46 H 4.590369 5.244241 6.256822 4.653968 3.728594 47 H 8.329753 8.756505 10.470755 8.698849 6.895260 48 H 7.068118 7.532799 8.616808 7.017701 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870154 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824670 4.349844 6.855403 4.591485 5.043044 22 C 6.701222 7.351365 1.374866 8.053102 8.615707 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850356 1.474339 9.307502 9.221426 25 C 4.971998 4.410588 7.279365 5.656799 5.155033 26 C 9.167885 9.211531 2.517489 10.536937 10.579182 27 C 8.153796 7.632929 2.490905 9.461284 9.008479 28 C 10.364838 10.207634 3.789931 11.727261 11.589188 29 C 9.476056 8.802729 3.773090 10.767148 10.168928 30 C 10.511096 10.032149 4.287210 11.839928 11.410746 31 C 11.858181 11.251405 5.718908 13.173087 12.621022 32 H 2.750476 3.871104 4.322418 3.982831 4.839311 33 H 4.150611 4.513112 3.650919 5.485966 5.770790 34 H 2.900065 4.132130 4.823934 4.176737 5.126415 35 H 4.571719 3.870866 4.128506 5.593719 5.021163 36 H 3.373489 3.036143 5.372131 4.159168 3.877716 37 H 4.551155 4.660707 4.313690 5.515869 5.606084 38 H 4.047305 2.925768 4.969529 5.108154 4.250589 39 H 3.356724 1.083086 6.671858 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168203 8.978188 3.405497 1.083817 42 H 3.748995 4.831326 7.131286 4.441379 5.401910 43 H 7.622843 8.392987 2.219316 8.962908 9.643479 44 H 5.862597 4.970522 7.982513 6.447428 5.625531 45 H 9.291741 9.602740 2.749723 10.662268 10.943898 46 H 7.394447 6.676420 2.679860 8.657731 8.040750 47 H 11.294658 11.236330 4.664060 12.665487 12.616454 48 H 9.813447 8.882875 4.639856 11.050976 10.217141 21 22 23 24 25 21 C 0.000000 22 C 6.939868 0.000000 23 C 5.126487 8.897539 0.000000 24 C 7.829249 2.544865 9.850681 0.000000 25 C 2.098493 7.726472 5.711965 7.948406 0.000000 26 C 8.877188 3.035532 11.155165 1.407115 9.067909 27 C 7.977391 3.786965 9.813503 1.406565 7.738845 28 C 9.904014 4.421827 12.262283 2.431996 9.878263 29 C 9.103264 4.971239 11.050379 2.432367 8.668918 30 C 10.013369 5.234327 12.222442 2.813037 9.702608 31 C 11.233175 6.642328 13.495433 4.244750 10.769683 32 H 4.989168 4.227658 4.857714 5.705385 6.083887 33 H 3.206485 3.878608 6.150667 4.666777 3.883868 34 H 2.655749 4.670637 5.116854 6.078345 4.152483 35 H 6.452473 4.889332 5.753962 4.937971 6.579964 36 H 6.207438 5.794687 4.346027 6.429290 6.650975 37 H 7.053861 4.629776 5.959655 5.384810 7.646225 38 H 3.704293 5.724641 5.156098 5.649579 3.172739 39 H 4.723203 7.343028 3.376873 7.483345 4.339567 40 H 5.104221 8.546819 2.165151 10.016716 6.404858 41 H 5.822747 9.490289 2.146821 9.898802 5.619295 42 H 1.080736 7.009618 5.209690 8.222037 3.157343 43 H 7.687282 1.079842 9.870384 2.952234 8.541912 44 H 3.143247 8.543540 6.314238 8.509158 1.081153 45 H 9.040790 2.737798 11.398044 2.167583 9.458896 46 H 7.373411 4.053389 8.911945 2.150086 7.029154 47 H 10.757117 5.080139 13.251010 3.414197 10.791257 48 H 9.418714 5.912399 11.202717 3.414756 8.755833 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794211 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831151 6.159710 8.101352 7.541875 8.419835 33 H 5.751431 4.969875 6.850344 6.206475 7.053721 34 H 7.111133 6.530333 8.327084 7.835540 8.654861 35 H 6.278486 4.732836 7.223830 5.923394 7.078348 36 H 7.726452 6.404353 8.791232 7.649906 8.764952 37 H 6.548071 5.585542 7.652559 6.843458 7.788458 38 H 6.978000 5.294922 7.828804 6.367349 7.569213 39 H 8.874045 7.086678 9.762550 8.163993 9.453072 40 H 11.187050 10.279576 12.426379 11.612958 12.629388 41 H 11.281851 9.556432 12.219916 10.639989 11.934484 42 H 9.202211 8.531799 10.309915 9.714375 10.550366 43 H 2.925389 4.330674 4.264608 5.333174 5.312877 44 H 9.625765 8.149299 10.322733 8.955549 10.020569 45 H 1.084447 3.408720 2.132061 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.371010 3.258472 0.000000 34 H 10.015325 2.626678 1.778357 0.000000 35 H 8.323584 3.063800 4.285343 4.772424 0.000000 36 H 10.048713 2.501087 4.735473 4.551945 1.775492 37 H 9.102863 2.479091 4.868257 4.902488 1.773788 38 H 8.734756 4.050846 2.617916 3.475171 3.509056 39 H 10.603459 4.332201 4.555523 4.593099 3.573699 40 H 13.989389 4.506355 6.160431 4.656751 6.460751 41 H 13.082484 5.818781 6.625668 6.125804 5.584102 42 H 11.816778 4.953042 3.588877 2.556543 6.884704 43 H 6.650397 5.160836 4.728039 5.461419 5.941638 44 H 10.988813 7.016917 4.780256 5.205038 7.180227 45 H 4.589534 6.864851 5.947471 7.128783 6.743582 46 H 4.604688 5.593546 4.493854 6.030793 3.873466 47 H 2.681454 8.978772 7.732650 9.162515 8.243676 48 H 2.681888 8.068774 6.699183 8.358026 6.136556 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195156 4.736509 2.437527 0.000000 40 H 4.958319 6.157152 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798237 2.500072 4.304213 42 H 6.468418 7.229342 4.532606 5.381970 4.737894 43 H 6.825424 5.583470 6.725469 8.406026 9.388531 44 H 7.341775 8.396520 3.699606 4.735678 7.230587 45 H 8.036356 6.761549 7.502145 9.376740 11.223363 46 H 5.574373 4.970629 4.392964 6.073595 9.528914 47 H 9.776821 8.567577 8.855643 10.818037 13.326395 48 H 7.894927 7.254216 6.452449 8.137920 11.955079 41 42 43 44 45 41 H 0.000000 42 H 6.270886 0.000000 43 H 10.536960 7.685624 0.000000 44 H 5.904992 4.173174 9.360450 0.000000 45 H 11.717492 9.243537 2.261374 10.098990 0.000000 46 H 8.541912 7.991354 4.803788 7.416025 4.302299 47 H 13.269027 11.115759 4.711870 11.241868 2.453858 48 H 10.584809 10.119163 6.354716 8.923510 4.963199 46 47 48 46 H 0.000000 47 H 4.961738 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691317 0.0621619 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374095432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3459 3164. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3548 234. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000463 -0.000002449 -0.000001879 2 9 0.000000316 -0.000002373 -0.000000592 3 9 -0.000000186 0.000000556 -0.000000126 4 8 -0.000000164 0.000001269 0.000000461 5 7 0.000000048 -0.000000989 0.000002701 6 7 -0.000000014 0.000000151 -0.000001008 7 7 -0.000000765 -0.000000165 0.000003141 8 7 -0.000000337 -0.000001063 0.000004462 9 7 -0.000000441 0.000002904 0.000000002 10 6 -0.000000036 -0.000000081 0.000000355 11 6 0.000000161 -0.000000242 -0.000001399 12 6 0.000000135 -0.000001082 0.000001162 13 6 -0.000000127 0.000000106 -0.000000286 14 6 0.000000210 0.000000803 -0.000002630 15 6 0.000000592 -0.000001218 -0.000001706 16 6 0.000000225 -0.000001073 -0.000000230 17 6 -0.000000256 0.000001414 0.000000380 18 6 0.000000251 -0.000000825 -0.000001338 19 6 0.000000096 -0.000000925 -0.000000340 20 6 -0.000000280 0.000001580 0.000000333 21 6 -0.000000095 -0.000002257 0.000003281 22 6 0.000000540 -0.000002418 -0.000001720 23 6 0.000000171 0.000000478 -0.000000133 24 6 0.000000117 -0.000000016 -0.000001152 25 6 -0.000000494 0.000000239 0.000004898 26 6 0.000000405 -0.000000664 -0.000001284 27 6 -0.000000145 0.000001481 -0.000000753 28 6 0.000000020 0.000000005 -0.000000976 29 6 -0.000000253 0.000002152 -0.000000213 30 6 -0.000000086 0.000001517 -0.000000565 31 6 -0.000000252 0.000002286 -0.000000346 32 1 0.000000482 -0.000001310 -0.000001859 33 1 -0.000000037 -0.000001296 0.000001289 34 1 0.000000196 -0.000002382 0.000000763 35 1 0.000000020 0.000001834 -0.000002155 36 1 0.000000134 0.000001227 -0.000002565 37 1 0.000000338 0.000000587 -0.000003602 38 1 -0.000000307 0.000001316 0.000001610 39 1 -0.000000358 0.000002307 0.000000642 40 1 0.000000325 -0.000001858 -0.000000588 41 1 -0.000000445 0.000002634 0.000000512 42 1 -0.000000108 -0.000002948 0.000003230 43 1 0.000000708 -0.000003005 -0.000001933 44 1 -0.000000776 0.000000845 0.000005374 45 1 0.000000415 -0.000001840 -0.000001608 46 1 -0.000000169 0.000001949 -0.000000435 47 1 0.000000220 -0.000000476 -0.000001159 48 1 -0.000000457 0.000003317 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005374 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000070 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 DE= 2.14D-11 DEPred=-1.18D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00240 0.00328 0.00389 0.00529 Eigenvalues --- 0.00729 0.00968 0.01332 0.01450 0.01488 Eigenvalues --- 0.01746 0.01802 0.01895 0.02002 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02196 Eigenvalues --- 0.02203 0.02227 0.02235 0.02273 0.02398 Eigenvalues --- 0.02447 0.02566 0.02958 0.03775 0.04668 Eigenvalues --- 0.04779 0.04902 0.05413 0.05514 0.05622 Eigenvalues --- 0.05760 0.05839 0.05933 0.06551 0.07261 Eigenvalues --- 0.07976 0.08198 0.08305 0.09417 0.12636 Eigenvalues --- 0.13840 0.15061 0.15449 0.15971 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16012 0.16029 Eigenvalues --- 0.16058 0.16084 0.16128 0.16252 0.17073 Eigenvalues --- 0.18111 0.18819 0.19600 0.20241 0.21990 Eigenvalues --- 0.22415 0.22744 0.22998 0.23889 0.23985 Eigenvalues --- 0.24033 0.24405 0.24916 0.24940 0.25029 Eigenvalues --- 0.25152 0.25492 0.25756 0.25936 0.26288 Eigenvalues --- 0.26680 0.28500 0.28752 0.29385 0.30593 Eigenvalues --- 0.31513 0.31848 0.33119 0.34429 0.34468 Eigenvalues --- 0.34559 0.34684 0.34733 0.34850 0.35043 Eigenvalues --- 0.35229 0.35436 0.35462 0.35500 0.35537 Eigenvalues --- 0.35626 0.35674 0.35701 0.36030 0.36083 Eigenvalues --- 0.36232 0.40816 0.41262 0.41631 0.41826 Eigenvalues --- 0.41931 0.42870 0.44195 0.44649 0.45265 Eigenvalues --- 0.45690 0.46143 0.46455 0.46823 0.47145 Eigenvalues --- 0.47217 0.48222 0.49373 0.49566 0.50847 Eigenvalues --- 0.51248 0.52834 0.53762 0.54974 0.59432 Eigenvalues --- 0.62178 0.64247 1.25399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.21485968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.30852 0.69148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 -0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 0.00000 -0.00000 2.59812 R33 2.78610 0.00000 -0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65906 0.00000 -0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 0.00000 2.70555 A1 1.55745 -0.00000 -0.00000 0.00000 -0.00000 1.55745 A2 1.87647 0.00000 -0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 -0.00000 0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 -0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 -0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 -0.00000 0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 -0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 -0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 -0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 -0.00000 -0.00000 0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 -0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 0.00000 -0.00000 1.91817 A33 1.89933 0.00000 0.00000 -0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.101617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785098 2.573011 2 9 0 -3.575942 -1.125956 1.748580 3 9 0 -7.051386 -1.125027 -1.411086 4 8 0 -0.882150 0.266444 -1.285301 5 7 0 -2.115593 2.064143 0.705501 6 7 0 1.549897 -1.023391 0.242605 7 7 0 -1.794348 2.768369 -0.415995 8 7 0 -3.442157 3.817347 0.726063 9 7 0 8.661461 1.011298 -1.651984 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578996 0.258527 12 6 0 -1.436426 0.809747 1.008315 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549932 -0.934189 15 6 0 0.478254 -1.405635 0.870541 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548266 -0.266482 -1.777161 18 6 0 2.663828 -0.995031 1.065034 19 6 0 -5.327197 -1.132323 0.191432 20 6 0 -4.886036 -0.481839 -2.108332 21 6 0 -3.098641 2.706279 1.366358 22 6 0 2.423530 -1.376949 2.363746 23 6 0 -5.753536 -0.911338 -1.112615 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620987 3.804830 -0.356634 26 6 0 5.141462 -0.594428 1.261491 27 6 0 4.024929 -0.131253 -0.833887 28 6 0 6.350349 -0.188751 0.714252 29 6 0 5.229256 0.276361 -1.392272 30 6 0 6.403537 0.251197 -0.620689 31 6 0 7.648666 0.670269 -1.189754 32 1 0 -1.535273 -2.019416 1.026505 33 1 0 -0.376974 1.023144 1.163580 34 1 0 -1.864326 0.423983 1.932568 35 1 0 -0.165978 -2.147802 -1.711271 36 1 0 -1.809387 -2.719929 -1.358780 37 1 0 -0.415360 -3.512139 -0.605506 38 1 0 -1.066911 1.224729 -1.353727 39 1 0 -2.850962 0.060755 -2.538579 40 1 0 -6.007417 -1.468687 0.964110 41 1 0 -5.253123 -0.322704 -3.115597 42 1 0 -3.519735 2.338868 2.291388 43 1 0 3.112712 -1.438320 3.192792 44 1 0 -2.623626 4.572576 -1.117851 45 1 0 5.124511 -0.935451 2.290782 46 1 0 3.117010 -0.112178 -1.424313 47 1 0 7.255027 -0.211765 1.311697 48 1 0 5.267188 0.615092 -2.421840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155646 3.660242 6.246023 2.952355 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016601 4.798462 6.617038 2.801326 1.362676 8 N 7.243447 5.049721 6.482361 4.817482 2.198617 9 N 9.385264 12.879663 15.859240 9.579654 11.082017 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743185 2.978669 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026638 4.437269 5.686007 19 C 6.570209 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043799 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190742 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188022 5.226920 6.624423 25 C 7.160300 5.445780 6.711468 4.050451 2.100844 26 C 4.724800 8.747166 12.493589 6.596298 7.748675 27 C 4.999353 8.088993 11.135776 4.943820 6.700409 28 C 6.102536 10.023944 13.601477 7.517610 8.760581 29 C 6.319481 9.453199 12.360357 6.112350 7.844974 30 C 6.795677 10.348913 13.548198 7.315954 8.810285 31 C 8.223336 11.741042 14.810929 8.540904 10.043686 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341909 3.897981 7.469359 2.612435 2.077573 34 H 3.490565 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967427 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507535 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238467 6.766760 44 H 8.093214 6.449543 7.221754 4.647962 3.142443 45 H 4.454132 8.719414 12.727618 7.093159 7.995611 46 H 4.932211 7.476003 10.218725 4.019448 6.054141 47 H 6.799630 10.878258 14.591815 8.554924 9.662077 48 H 7.142311 9.930992 12.481863 6.263196 8.147727 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674217 12.650161 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626056 10.444382 1.555467 13 C 4.697324 3.474568 4.468204 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967197 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019300 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323386 14.271505 3.879441 20 C 6.873239 4.794412 5.348044 13.637170 3.858662 21 C 6.064830 2.209483 1.327574 12.259011 3.632192 22 C 2.321093 6.534609 8.004311 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714891 8.607162 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695101 4.164699 26 C 3.757856 7.888462 9.665865 4.843251 6.870238 27 C 2.842627 6.515092 8.589659 4.844805 5.639265 28 C 4.895245 8.738313 10.580271 3.518583 7.969274 29 C 4.230823 7.516265 9.603089 3.519604 6.931634 30 C 5.091923 8.578075 10.557881 2.596063 8.003278 31 C 6.489617 9.704187 11.686779 1.164350 9.321738 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170651 9.466828 2.167435 34 H 4.075265 3.319156 3.931936 11.134907 2.198860 35 H 2.833047 5.338359 7.228897 9.375879 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282590 6.432908 8.040892 10.195356 3.518846 38 H 3.801316 1.947134 4.085216 9.735282 1.947684 39 H 5.317698 3.599024 5.011924 11.585571 2.724557 40 H 7.604725 6.132478 5.880423 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054799 4.728656 42 H 6.418992 3.239036 2.154567 12.872224 4.037363 43 H 3.364248 7.402623 8.756318 7.762802 5.882144 44 H 7.112242 2.106055 2.154156 11.845724 5.001516 45 H 4.120756 8.301539 9.920949 5.643160 7.162973 46 H 2.462676 5.782362 7.942793 5.661710 4.860383 47 H 5.860905 9.682836 11.445805 3.501049 8.947063 48 H 4.858204 7.650183 9.798796 3.502963 7.255028 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400549 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672467 6.174614 5.472463 22 C 3.934288 4.638759 6.242208 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730855 8.383476 6.644475 4.749359 27 C 5.242610 5.839998 7.099703 5.413407 4.136185 28 C 7.390584 7.856038 9.488038 7.724271 5.998895 29 C 6.607682 7.104831 8.370369 6.689975 5.524623 30 C 7.574717 8.026870 9.489838 7.751239 6.330706 31 C 8.951730 9.348254 10.790286 9.061105 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971676 6.450514 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022420 45 H 6.384858 6.909149 8.651805 6.950491 4.881175 46 H 4.590373 5.244178 6.256795 4.654011 3.728596 47 H 8.329751 8.756533 10.470762 8.698833 6.895259 48 H 7.068121 7.532747 8.616784 7.017735 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855402 4.591490 5.043049 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221421 25 C 4.972002 4.410593 7.279360 5.656804 5.155039 26 C 9.167893 9.211533 2.517488 10.536944 10.579183 27 C 8.153783 7.632911 2.490905 9.461272 9.008464 28 C 10.364843 10.207633 3.789930 11.727265 11.589186 29 C 9.476042 8.802711 3.773090 10.767135 10.168911 30 C 10.511092 10.032139 4.287210 11.839923 11.410736 31 C 11.858175 11.251393 5.718908 13.173080 12.621011 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749000 4.831330 7.131289 4.441385 5.401916 43 H 7.622851 8.392990 2.219315 8.962916 9.643483 44 H 5.862602 4.970527 7.982507 6.447433 5.625537 45 H 9.291757 9.602747 2.749722 10.662281 10.943904 46 H 7.394424 6.676393 2.679860 8.657711 8.040727 47 H 11.294669 11.236333 4.664060 12.665495 12.616456 48 H 9.813426 8.882849 4.639856 11.050956 10.217118 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711971 7.948393 0.000000 26 C 8.877216 3.035533 11.155169 1.407115 9.067933 27 C 7.977337 3.786963 9.813490 1.406565 7.738780 28 C 9.904032 4.421827 12.262284 2.431996 9.878277 29 C 9.103209 4.971237 11.050364 2.432367 8.668850 30 C 10.013349 5.234326 12.222434 2.813037 9.702580 31 C 11.233150 6.642328 13.495423 4.244750 10.769649 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666774 3.883867 34 H 2.655749 4.670651 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753959 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629772 5.959651 5.384817 7.646226 38 H 3.704292 5.724640 5.156100 5.649567 3.172739 39 H 4.723206 7.343027 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404862 41 H 5.822752 9.490291 2.146821 9.898796 5.619302 42 H 1.080736 7.009631 5.209696 8.222033 3.157343 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543544 6.314244 8.509143 1.081153 45 H 9.040852 2.737799 11.398053 2.167582 9.458955 46 H 7.373322 4.053388 8.911925 2.150086 7.029048 47 H 10.757156 5.080140 13.251015 3.414197 10.791293 48 H 9.418630 5.912398 11.202696 3.414756 8.755730 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751457 4.969834 6.850362 6.206438 7.053711 34 H 7.111159 6.530305 8.327102 7.835513 8.654856 35 H 6.278471 4.732861 7.223819 5.923417 7.078354 36 H 7.726440 6.404373 8.791224 7.649926 8.764958 37 H 6.548053 5.585581 7.652548 6.843495 7.788472 38 H 6.978008 5.294880 7.828806 6.367307 7.569194 39 H 8.874043 7.086657 9.762545 8.163971 9.453059 40 H 11.187058 10.279566 12.426385 11.612947 12.629385 41 H 11.281849 9.556416 12.219912 10.639971 11.934473 42 H 9.202241 8.531752 10.309936 9.714326 10.550350 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625788 8.149228 10.322745 8.955475 10.020537 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258469 0.000000 34 H 10.015317 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551941 1.775492 37 H 9.102879 2.479090 4.868258 4.902487 1.773788 38 H 8.734735 4.050846 2.617916 3.475169 3.509058 39 H 10.603444 4.332202 4.555523 4.593097 3.573696 40 H 13.989384 4.506359 6.160430 4.656748 6.460749 41 H 13.082470 5.818784 6.625669 6.125802 5.584099 42 H 11.816757 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728046 5.461433 5.941634 44 H 10.988774 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864845 5.947522 7.128831 6.743553 46 H 4.604688 5.593550 4.493782 6.030741 3.873515 47 H 2.681454 8.978769 7.732682 9.162546 8.243657 48 H 2.681888 8.068778 6.699127 8.357983 6.136593 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958315 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798240 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737901 43 H 6.825422 5.583466 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699606 4.735682 7.230592 45 H 8.036331 6.761508 7.502169 9.376744 11.223379 46 H 5.574410 4.970696 4.392892 6.073565 9.528896 47 H 9.776806 8.567554 8.855656 10.818036 13.326405 48 H 7.894958 7.254272 6.452389 8.137891 11.955062 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904998 4.173174 9.360454 0.000000 45 H 11.717495 9.243601 2.261379 10.099049 0.000000 46 H 8.541890 7.991273 4.803784 7.415912 4.302299 47 H 13.269026 11.115800 4.711871 11.241904 2.453859 48 H 10.584786 10.119087 6.354712 8.923397 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375557740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000578 -0.000002680 -0.000001930 2 9 0.000000372 -0.000002364 -0.000000634 3 9 -0.000000080 0.000000568 -0.000000109 4 8 -0.000000234 0.000001251 0.000000523 5 7 -0.000000296 -0.000000958 0.000002688 6 7 0.000000147 -0.000000079 -0.000001219 7 7 -0.000000410 0.000000217 0.000003283 8 7 -0.000000465 -0.000001327 0.000004839 9 7 -0.000000383 0.000002907 -0.000000050 10 6 -0.000000025 -0.000000066 0.000000052 11 6 0.000000235 -0.000000417 -0.000001476 12 6 0.000000045 -0.000001317 0.000001194 13 6 -0.000000049 0.000000090 0.000000048 14 6 0.000000198 0.000000888 -0.000002528 15 6 0.000000317 -0.000000893 -0.000001481 16 6 0.000000210 -0.000001041 -0.000000298 17 6 -0.000000187 0.000001427 0.000000358 18 6 0.000000291 -0.000000787 -0.000001387 19 6 0.000000194 -0.000000926 -0.000000333 20 6 -0.000000240 0.000001616 0.000000249 21 6 -0.000000169 -0.000001923 0.000003477 22 6 0.000000505 -0.000002243 -0.000001719 23 6 -0.000000074 0.000000410 -0.000000038 24 6 0.000000157 -0.000000030 -0.000001055 25 6 -0.000000465 -0.000000006 0.000004462 26 6 0.000000210 -0.000000693 -0.000001271 27 6 -0.000000117 0.000001409 -0.000000611 28 6 0.000000103 0.000000056 -0.000000991 29 6 -0.000000242 0.000002173 -0.000000362 30 6 -0.000000132 0.000001511 -0.000000570 31 6 -0.000000253 0.000002286 -0.000000277 32 1 0.000000406 -0.000001318 -0.000001852 33 1 0.000000023 -0.000001311 0.000001255 34 1 0.000000213 -0.000002335 0.000000817 35 1 0.000000024 0.000001801 -0.000002180 36 1 0.000000164 0.000001210 -0.000002561 37 1 0.000000367 0.000000588 -0.000003620 38 1 -0.000000366 0.000001292 0.000001568 39 1 -0.000000381 0.000002342 0.000000568 40 1 0.000000319 -0.000001848 -0.000000624 41 1 -0.000000419 0.000002643 0.000000495 42 1 0.000000030 -0.000002923 0.000003067 43 1 0.000000644 -0.000003033 -0.000001883 44 1 -0.000000783 0.000000867 0.000005377 45 1 0.000000441 -0.000001788 -0.000001644 46 1 -0.000000201 0.000001926 -0.000000470 47 1 0.000000217 -0.000000457 -0.000001155 48 1 -0.000000439 0.000003283 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005377 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000018 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 91 DE= 3.64D-11 DEPred=-3.10D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00240 0.00329 0.00352 0.00536 Eigenvalues --- 0.00733 0.00967 0.01336 0.01457 0.01493 Eigenvalues --- 0.01745 0.01816 0.01905 0.02003 0.02019 Eigenvalues --- 0.02081 0.02088 0.02115 0.02122 0.02130 Eigenvalues --- 0.02142 0.02152 0.02162 0.02189 0.02199 Eigenvalues --- 0.02203 0.02228 0.02235 0.02272 0.02398 Eigenvalues --- 0.02447 0.02570 0.02963 0.03776 0.04583 Eigenvalues --- 0.04793 0.04925 0.05401 0.05515 0.05621 Eigenvalues --- 0.05690 0.05839 0.06016 0.06556 0.07258 Eigenvalues --- 0.07969 0.08248 0.08307 0.09418 0.12683 Eigenvalues --- 0.13851 0.15064 0.15594 0.15972 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16012 0.16029 Eigenvalues --- 0.16062 0.16084 0.16131 0.16254 0.17081 Eigenvalues --- 0.18115 0.18879 0.19629 0.20081 0.21988 Eigenvalues --- 0.22411 0.22732 0.23131 0.23892 0.24023 Eigenvalues --- 0.24115 0.24408 0.24904 0.24949 0.25028 Eigenvalues --- 0.25167 0.25489 0.25758 0.25937 0.26284 Eigenvalues --- 0.26736 0.28539 0.28716 0.29417 0.30637 Eigenvalues --- 0.31576 0.31835 0.32821 0.34432 0.34492 Eigenvalues --- 0.34561 0.34677 0.34740 0.34849 0.35043 Eigenvalues --- 0.35229 0.35436 0.35482 0.35503 0.35537 Eigenvalues --- 0.35625 0.35670 0.35704 0.36018 0.36077 Eigenvalues --- 0.36169 0.40864 0.41313 0.41653 0.41809 Eigenvalues --- 0.41940 0.42894 0.44167 0.44627 0.45210 Eigenvalues --- 0.45696 0.46148 0.46478 0.46835 0.47155 Eigenvalues --- 0.47226 0.48229 0.49381 0.49572 0.51124 Eigenvalues --- 0.51524 0.52914 0.53742 0.55042 0.59535 Eigenvalues --- 0.62157 0.64221 1.25536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.22917909D-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: 0.79152 0.20848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 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-0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.825343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785099 2.573009 2 9 0 -3.575942 -1.125959 1.748579 3 9 0 -7.051387 -1.125026 -1.411087 4 8 0 -0.882151 0.266446 -1.285300 5 7 0 -2.115593 2.064143 0.705504 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794350 2.768370 -0.415991 8 7 0 -3.442158 3.817345 0.726070 9 7 0 8.661463 1.011294 -1.651984 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578995 0.258525 12 6 0 -1.436426 0.809746 1.008316 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549930 -0.934193 15 6 0 0.478254 -1.405636 0.870539 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548267 -0.266480 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132324 0.191431 20 6 0 -4.886037 -0.481836 -2.108332 21 6 0 -3.098641 2.706277 1.366362 22 6 0 2.423529 -1.376949 2.363744 23 6 0 -5.753536 -0.911336 -1.112615 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620988 3.804831 -0.356629 26 6 0 5.141460 -0.594415 1.261495 27 6 0 4.024932 -0.131266 -0.833892 28 6 0 6.350347 -0.188739 0.714256 29 6 0 5.229260 0.276347 -1.392277 30 6 0 6.403538 0.251195 -0.620689 31 6 0 7.648668 0.670266 -1.189754 32 1 0 -1.535272 -2.019417 1.026503 33 1 0 -0.376974 1.023144 1.163581 34 1 0 -1.864326 0.423980 1.932569 35 1 0 -0.165978 -2.147799 -1.711274 36 1 0 -1.809386 -2.719927 -1.358784 37 1 0 -0.415360 -3.512138 -0.605511 38 1 0 -1.066911 1.224731 -1.353726 39 1 0 -2.850962 0.060758 -2.538579 40 1 0 -6.007417 -1.468689 0.964109 41 1 0 -5.253123 -0.322700 -3.115597 42 1 0 -3.519734 2.338865 2.291392 43 1 0 3.112712 -1.438321 3.192792 44 1 0 -2.623628 4.572578 -1.117845 45 1 0 5.124507 -0.935427 2.290790 46 1 0 3.117016 -0.112201 -1.424322 47 1 0 7.255022 -0.211743 1.311705 48 1 0 5.267194 0.615067 -2.421848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463820 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668647 4.289490 6.325463 0.000000 5 N 5.155643 3.660242 6.246023 2.952355 0.000000 6 N 2.575441 5.343473 8.759401 3.148496 4.814869 7 N 6.016599 4.798461 6.617037 2.801327 1.362676 8 N 7.243445 5.049721 6.482361 4.817482 2.198617 9 N 9.385265 12.879664 15.859241 9.579656 11.082020 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743183 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267595 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026638 4.437269 5.686007 19 C 6.570209 2.343426 2.353921 4.888326 4.560271 20 C 7.450214 4.123955 2.364019 4.155528 4.698408 21 C 6.043797 3.880713 6.165817 4.230476 1.347388 22 C 1.724365 6.036148 10.202296 5.190741 5.932495 23 C 7.535926 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188022 5.226921 6.624423 25 C 7.160298 5.445780 6.711467 4.050451 2.100844 26 C 4.724799 8.747164 12.493588 6.596296 7.748669 27 C 4.999353 8.088996 11.135778 4.943825 6.700419 28 C 6.102536 10.023943 13.601477 7.517609 8.760576 29 C 6.319482 9.453201 12.360359 6.112354 7.844983 30 C 6.795677 10.348913 13.548199 7.315955 8.810287 31 C 8.223336 11.741043 14.810930 8.540905 10.043689 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341907 3.897982 7.469359 2.612435 2.077573 34 H 3.490562 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967427 2.554004 5.232807 36 H 4.789702 3.913714 5.479509 3.127873 5.219422 37 H 3.803965 4.607046 7.098176 3.867519 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342911 3.883091 40 H 6.964481 2.577775 2.617161 5.859939 5.262515 41 H 8.406661 5.207530 2.604387 4.775194 5.490166 42 H 5.950925 3.507535 6.178952 4.903519 2.135913 43 H 2.456337 6.849920 11.162560 6.238466 6.766758 44 H 8.093213 6.449543 7.221753 4.647963 3.142443 45 H 4.454132 8.719410 12.727616 7.093155 7.995598 46 H 4.932211 7.476008 10.218728 4.019457 6.054158 47 H 6.799630 10.878256 14.591813 8.554922 9.662069 48 H 7.142311 9.930996 12.481866 6.263203 8.147742 6 7 8 9 10 6 N 0.000000 7 N 5.098548 0.000000 8 N 6.970444 2.262725 0.000000 9 N 7.635691 10.674222 12.650165 0.000000 10 C 3.247228 3.008717 4.535006 10.416183 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586758 2.448054 3.626055 10.444384 1.555467 13 C 4.697324 3.474568 4.468204 11.870337 1.542534 14 C 3.052487 5.432121 7.084475 10.150863 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967198 2.584977 17 C 5.535669 3.760229 4.791143 12.277046 2.560811 18 C 1.384932 6.019300 7.781833 6.883251 4.474004 19 C 6.878147 5.297677 5.323386 14.271506 3.879441 20 C 6.873240 4.794412 5.348044 13.637171 3.858662 21 C 6.064830 2.209483 1.327574 12.259014 3.632192 22 C 2.321093 6.534608 8.004308 7.793689 4.859773 23 C 7.428951 5.449833 5.575272 14.552650 4.346410 24 C 2.463842 6.714892 8.607162 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695105 4.164699 26 C 3.757856 7.888456 9.665857 4.843251 6.870236 27 C 2.842627 6.515103 8.589671 4.844805 5.639269 28 C 4.895245 8.738309 10.580265 3.518583 7.969273 29 C 4.230823 7.516276 9.603101 3.519604 6.931637 30 C 5.091923 8.578079 10.557884 2.596063 8.003279 31 C 6.489617 9.704191 11.686783 1.164350 9.321740 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957928 2.747693 4.170651 9.466830 2.167435 34 H 4.075265 3.319156 3.931936 11.134908 2.198860 35 H 2.833047 5.338359 7.228897 9.375878 2.851616 36 H 4.089921 5.568706 7.053261 11.119652 2.787020 37 H 3.282589 6.432908 8.040892 10.195354 3.518846 38 H 3.801317 1.947135 4.085216 9.735285 1.947684 39 H 5.317699 3.599023 5.011925 11.585573 2.724557 40 H 7.604725 6.132477 5.880423 15.105306 4.740463 41 H 7.619026 5.367094 5.931102 14.054800 4.728656 42 H 6.418992 3.239036 2.154567 12.872227 4.037363 43 H 3.364248 7.402622 8.756315 7.762803 5.882143 44 H 7.112243 2.106055 2.154156 11.845730 5.001516 45 H 4.120757 8.301527 9.920934 5.643160 7.162969 46 H 2.462675 5.782381 7.942813 5.661710 4.860390 47 H 5.860905 9.682827 11.445793 3.501049 8.947061 48 H 4.858204 7.650201 9.798815 3.502963 7.255034 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472462 22 C 3.934287 4.638758 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296533 6.631042 6.185483 26 C 6.196922 6.730850 8.383474 6.644478 4.749359 27 C 5.242610 5.840005 7.099706 5.413403 4.136185 28 C 7.390584 7.856034 9.488037 7.724273 5.998895 29 C 6.607682 7.104838 8.370372 6.689971 5.524623 30 C 7.574717 8.026871 9.489839 7.751238 6.330706 31 C 8.951730 9.348256 10.790288 9.061104 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450514 5.658976 43 H 4.968225 5.524526 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022420 45 H 6.384859 6.909139 8.651801 6.950497 4.881176 46 H 4.590372 5.244191 6.256800 4.654002 3.728595 47 H 8.329751 8.756527 10.470760 8.698837 6.895259 48 H 7.068121 7.532757 8.616788 7.017729 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855402 4.591490 5.043049 22 C 6.701228 7.351366 1.374866 8.053108 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850351 1.474339 9.307501 9.221421 25 C 4.972002 4.410593 7.279360 5.656804 5.155038 26 C 9.167891 9.211531 2.517488 10.536942 10.579182 27 C 8.153785 7.632914 2.490905 9.461275 9.008466 28 C 10.364842 10.207632 3.789930 11.727265 11.589186 29 C 9.476045 8.802713 3.773090 10.767138 10.168913 30 C 10.511092 10.032140 4.287210 11.839924 11.410737 31 C 11.858176 11.251395 5.718908 13.173081 12.621012 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606082 38 H 4.047306 2.925770 4.969523 5.108155 4.250590 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131287 4.441386 5.401917 43 H 7.622850 8.392989 2.219315 8.962916 9.643482 44 H 5.862601 4.970527 7.982507 6.447433 5.625536 45 H 9.291754 9.602745 2.749722 10.662279 10.943902 46 H 7.394429 6.676398 2.679860 8.657715 8.040731 47 H 11.294666 11.236332 4.664060 12.665494 12.616454 48 H 9.813430 8.882853 4.639856 11.050960 10.217122 21 22 23 24 25 21 C 0.000000 22 C 6.939875 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711970 7.948394 0.000000 26 C 8.877208 3.035533 11.155168 1.407115 9.067926 27 C 7.977347 3.786964 9.813492 1.406565 7.738792 28 C 9.904027 4.421827 12.262283 2.431996 9.878272 29 C 9.103218 4.971238 11.050366 2.432367 8.668862 30 C 10.013352 5.234326 12.222435 2.813037 9.702584 31 C 11.233153 6.642328 13.495424 4.244750 10.769653 32 H 4.989169 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878615 6.150667 4.666774 3.883867 34 H 2.655749 4.670649 5.116852 6.078347 4.152483 35 H 6.452474 4.889328 5.753959 4.937972 6.579966 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704293 5.724640 5.156100 5.649568 3.172739 39 H 4.723206 7.343026 3.376873 7.483337 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404862 41 H 5.822753 9.490290 2.146821 9.898796 5.619301 42 H 1.080736 7.009628 5.209697 8.222033 3.157344 43 H 7.687291 1.079842 9.870389 2.952233 8.541917 44 H 3.143247 8.543543 6.314243 8.509144 1.081153 45 H 9.040837 2.737799 11.398051 2.167582 9.458941 46 H 7.373339 4.053388 8.911928 2.150086 7.029068 47 H 10.757146 5.080140 13.251013 3.414197 10.791283 48 H 9.418646 5.912398 11.202699 3.414756 8.755749 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751451 4.969842 6.850358 6.206446 7.053713 34 H 7.111153 6.530311 8.327098 7.835518 8.654857 35 H 6.278475 4.732856 7.223822 5.923413 7.078353 36 H 7.726443 6.404369 8.791226 7.649922 8.764957 37 H 6.548058 5.585574 7.652552 6.843489 7.788470 38 H 6.978004 5.294887 7.828804 6.367314 7.569196 39 H 8.874042 7.086660 9.762545 8.163974 9.453060 40 H 11.187057 10.279568 12.426384 11.612949 12.629386 41 H 11.281849 9.556418 12.219912 10.639974 11.934474 42 H 9.202233 8.531760 10.309930 9.714334 10.550351 43 H 2.925389 4.330672 4.264608 5.333171 5.312875 44 H 9.625781 8.149241 10.322740 8.955488 10.020541 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370999 3.258469 0.000000 34 H 10.015319 2.626675 1.778357 0.000000 35 H 8.323590 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551942 1.775492 37 H 9.102878 2.479090 4.868258 4.902487 1.773788 38 H 8.734738 4.050846 2.617917 3.475170 3.509057 39 H 10.603446 4.332202 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160431 4.656749 6.460749 41 H 13.082472 5.818784 6.625669 6.125802 5.584099 42 H 11.816760 4.953045 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728045 5.461431 5.941635 44 H 10.988779 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864846 5.947511 7.128821 6.743559 46 H 4.604688 5.593550 4.493797 6.030752 3.873506 47 H 2.681454 8.978770 7.732674 9.162540 8.243662 48 H 2.681888 8.068778 6.699138 8.357992 6.136586 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737901 43 H 6.825423 5.583467 6.725468 8.406025 9.388540 44 H 7.341776 8.396521 3.699606 4.735682 7.230592 45 H 8.036336 6.761517 7.502162 9.376742 11.223376 46 H 5.574403 4.970684 4.392906 6.073569 9.528900 47 H 9.776809 8.567560 8.855652 10.818034 13.326403 48 H 7.894952 7.254261 6.452400 8.137895 11.955065 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685635 0.000000 44 H 5.904998 4.173174 9.360453 0.000000 45 H 11.717493 9.243586 2.261377 10.099035 0.000000 46 H 8.541894 7.991289 4.803785 7.415934 4.302299 47 H 13.269025 11.115789 4.711870 11.241894 2.453859 48 H 10.584789 10.119101 6.354713 8.923418 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375297209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1636 725. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000591 -0.000002680 -0.000001915 2 9 0.000000397 -0.000002372 -0.000000575 3 9 -0.000000060 0.000000570 -0.000000099 4 8 -0.000000232 0.000001268 0.000000507 5 7 -0.000000094 -0.000001108 0.000002547 6 7 0.000000167 -0.000000073 -0.000001203 7 7 -0.000000481 0.000000152 0.000003420 8 7 -0.000000422 -0.000001148 0.000004613 9 7 -0.000000401 0.000002905 -0.000000041 10 6 0.000000007 -0.000000050 0.000000124 11 6 0.000000233 -0.000000399 -0.000001465 12 6 0.000000006 -0.000001240 0.000001159 13 6 -0.000000004 0.000000102 0.000000012 14 6 0.000000193 0.000000875 -0.000002531 15 6 0.000000316 -0.000000878 -0.000001503 16 6 0.000000171 -0.000001045 -0.000000312 17 6 -0.000000256 0.000001426 0.000000308 18 6 0.000000260 -0.000000809 -0.000001345 19 6 0.000000142 -0.000000927 -0.000000369 20 6 -0.000000249 0.000001600 0.000000300 21 6 -0.000000124 -0.000001927 0.000003416 22 6 0.000000520 -0.000002235 -0.000001737 23 6 -0.000000021 0.000000430 -0.000000076 24 6 0.000000114 -0.000000024 -0.000001102 25 6 -0.000000597 0.000000023 0.000004615 26 6 0.000000258 -0.000000692 -0.000001276 27 6 -0.000000126 0.000001415 -0.000000606 28 6 0.000000120 0.000000042 -0.000000967 29 6 -0.000000302 0.000002177 -0.000000362 30 6 -0.000000155 0.000001491 -0.000000522 31 6 -0.000000178 0.000002310 -0.000000316 32 1 0.000000404 -0.000001327 -0.000001851 33 1 0.000000009 -0.000001323 0.000001255 34 1 0.000000211 -0.000002345 0.000000823 35 1 0.000000031 0.000001807 -0.000002186 36 1 0.000000151 0.000001206 -0.000002570 37 1 0.000000369 0.000000578 -0.000003617 38 1 -0.000000361 0.000001295 0.000001572 39 1 -0.000000384 0.000002335 0.000000579 40 1 0.000000323 -0.000001847 -0.000000617 41 1 -0.000000412 0.000002639 0.000000511 42 1 -0.000000022 -0.000002957 0.000003168 43 1 0.000000634 -0.000003035 -0.000001899 44 1 -0.000000778 0.000000833 0.000005402 45 1 0.000000445 -0.000001809 -0.000001640 46 1 -0.000000190 0.000001939 -0.000000459 47 1 0.000000211 -0.000000470 -0.000001172 48 1 -0.000000433 0.000003302 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005402 RMS 0.000001477 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 0.000000019 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 92 DE= -1.59D-11 DEPred=-1.83D-12 R= 8.72D+00 Trust test= 8.72D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00240 0.00332 0.00361 0.00532 Eigenvalues --- 0.00732 0.00968 0.01333 0.01452 0.01489 Eigenvalues --- 0.01745 0.01808 0.01897 0.02002 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02196 Eigenvalues --- 0.02203 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02447 0.02569 0.02958 0.03776 0.04634 Eigenvalues --- 0.04785 0.04913 0.05405 0.05514 0.05621 Eigenvalues --- 0.05707 0.05843 0.05968 0.06551 0.07259 Eigenvalues --- 0.07983 0.08220 0.08306 0.09417 0.12665 Eigenvalues --- 0.13842 0.15072 0.15532 0.15971 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16012 0.16030 Eigenvalues --- 0.16061 0.16085 0.16129 0.16254 0.17072 Eigenvalues --- 0.18119 0.18851 0.19625 0.20191 0.21990 Eigenvalues --- 0.22417 0.22735 0.23074 0.23890 0.24031 Eigenvalues --- 0.24050 0.24406 0.24914 0.24947 0.25033 Eigenvalues --- 0.25159 0.25489 0.25758 0.25937 0.26289 Eigenvalues --- 0.26699 0.28522 0.28760 0.29435 0.30629 Eigenvalues --- 0.31545 0.31836 0.33098 0.34431 0.34477 Eigenvalues --- 0.34561 0.34680 0.34736 0.34854 0.35045 Eigenvalues --- 0.35231 0.35436 0.35475 0.35500 0.35537 Eigenvalues --- 0.35626 0.35673 0.35702 0.36029 0.36083 Eigenvalues --- 0.36221 0.40868 0.41283 0.41649 0.41822 Eigenvalues --- 0.41933 0.42883 0.44184 0.44630 0.45254 Eigenvalues --- 0.45693 0.46144 0.46460 0.46834 0.47152 Eigenvalues --- 0.47219 0.48219 0.49374 0.49587 0.50997 Eigenvalues --- 0.51311 0.52846 0.53747 0.54990 0.59532 Eigenvalues --- 0.62184 0.64217 1.25496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.97364337D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.67332525D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 -0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 -0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00001 -0.00001 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12175 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 -0.00000 0.00000 0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D13 2.12956 0.00000 0.00000 0.00000 0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 0.00000 0.00000 -2.06334 D15 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D16 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D19 0.02357 0.00000 0.00000 -0.00000 -0.00000 0.02357 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00500 0.00000 0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D24 0.00611 -0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 0.00000 0.00000 -0.00000 -0.00000 -0.92237 D31 1.25291 -0.00000 0.00000 -0.00000 -0.00000 1.25290 D32 -2.98310 0.00000 0.00000 -0.00000 -0.00000 -2.98311 D33 -2.99005 0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 0.00000 -0.00000 -0.00000 1.23239 D36 1.17194 -0.00000 0.00000 -0.00000 -0.00000 1.17194 D37 -2.93598 -0.00000 0.00000 -0.00000 -0.00000 -2.93598 D38 -0.88880 0.00000 0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03653 -0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D43 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11043 D44 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 -0.00000 0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 -0.00000 0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 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0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D87 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07701 0.00000 0.00000 0.00006 0.00006 -3.07695 D90 0.06523 0.00000 0.00000 0.00006 0.00006 0.06529 D91 0.06712 0.00000 0.00000 0.00006 0.00006 0.06718 D92 -3.07382 0.00000 0.00000 0.00006 0.00006 -3.07376 D93 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00001 -0.00001 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.120390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785093 2.573020 2 9 0 -3.575946 -1.125946 1.748584 3 9 0 -7.051384 -1.125033 -1.411088 4 8 0 -0.882148 0.266436 -1.285300 5 7 0 -2.115592 2.064146 0.705491 6 7 0 1.549895 -1.023391 0.242611 7 7 0 -1.794345 2.768365 -0.416009 8 7 0 -3.442153 3.817352 0.726043 9 7 0 8.661454 1.011313 -1.651984 10 6 0 -1.571929 -0.220247 -0.149367 11 6 0 -0.893978 -1.578996 0.258537 12 6 0 -1.436426 0.809750 1.008312 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817067 -2.549939 -0.934174 15 6 0 0.478253 -1.405634 0.870549 16 6 0 -3.986881 -0.904010 0.469164 17 6 0 -3.548263 -0.266493 -1.777162 18 6 0 2.663828 -0.995031 1.065037 19 6 0 -5.327198 -1.132321 0.191433 20 6 0 -4.886033 -0.481850 -2.108334 21 6 0 -3.098640 2.706286 1.366343 22 6 0 2.423532 -1.376946 2.363750 23 6 0 -5.753534 -0.911343 -1.112616 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620981 3.804829 -0.356654 26 6 0 5.141472 -0.594479 1.261474 27 6 0 4.024916 -0.131200 -0.833868 28 6 0 6.350358 -0.188799 0.714235 29 6 0 5.229241 0.276418 -1.392254 30 6 0 6.403533 0.251204 -0.620688 31 6 0 7.648661 0.670280 -1.189754 32 1 0 -1.535274 -2.019412 1.026518 33 1 0 -0.376974 1.023148 1.163578 34 1 0 -1.864329 0.423991 1.932566 35 1 0 -0.165979 -2.147814 -1.711258 36 1 0 -1.809389 -2.719938 -1.358764 37 1 0 -0.415363 -3.512145 -0.605486 38 1 0 -1.066907 1.224721 -1.353732 39 1 0 -2.850957 0.060740 -2.538580 40 1 0 -6.007419 -1.468680 0.964112 41 1 0 -5.253117 -0.322721 -3.115600 42 1 0 -3.519735 2.338880 2.291375 43 1 0 3.112716 -1.438313 3.192797 44 1 0 -2.623618 4.572571 -1.117875 45 1 0 5.124531 -0.935550 2.290750 46 1 0 3.116989 -0.112087 -1.424281 47 1 0 7.255044 -0.211854 1.311666 48 1 0 5.267164 0.615191 -2.421808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463828 0.000000 3 F 8.794693 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155651 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343475 8.759399 3.148492 4.814866 7 N 6.016605 4.798461 6.617038 2.801325 1.362676 8 N 7.243453 5.049721 6.482365 4.817482 2.198617 9 N 9.385264 12.879663 15.859234 9.579647 11.082006 10 C 3.912036 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743189 2.978669 6.412850 2.421378 1.458243 13 C 5.064397 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412840 2.838925 5.066009 15 C 1.767061 4.157608 7.872741 3.048638 4.335279 16 C 5.267601 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278468 10.026637 4.437266 5.686008 19 C 6.570214 2.343426 2.353921 4.888326 4.560271 20 C 7.450217 4.123955 2.364018 4.155528 4.698409 21 C 6.043806 3.880713 6.165819 4.230475 1.347388 22 C 1.724365 6.036155 10.202299 5.190741 5.932502 23 C 7.535930 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657025 11.188020 5.226916 6.624422 25 C 7.160304 5.445781 6.711471 4.050451 2.100844 26 C 4.724799 8.747177 12.493591 6.596304 7.748702 27 C 4.999352 8.088985 11.135767 4.943802 6.700373 28 C 6.102536 10.023953 13.601479 7.517614 8.760601 29 C 6.319481 9.453191 12.360347 6.112333 7.844939 30 C 6.795676 10.348913 13.548194 7.315947 8.810278 31 C 8.223335 11.741042 14.810924 8.540897 10.043677 32 H 2.778627 2.341795 6.096664 3.316048 4.137061 33 H 3.341913 3.897982 7.469360 2.612435 2.077573 34 H 3.490572 2.316418 6.362786 3.368110 2.063723 35 H 4.398457 4.964131 6.967423 2.554005 5.232807 36 H 4.789701 3.913712 5.479505 3.127874 5.219422 37 H 3.803960 4.607046 7.098174 3.867519 5.975321 38 H 5.274528 4.630904 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964488 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950935 3.507536 6.178954 4.903519 2.135913 43 H 2.456338 6.849929 11.162564 6.238466 6.766765 44 H 8.093218 6.449544 7.221757 4.647962 3.142443 45 H 4.454132 8.719432 12.727624 7.093172 7.995661 46 H 4.932210 7.475986 10.218711 4.019414 6.054075 47 H 6.799630 10.878272 14.591819 8.554933 9.662113 48 H 7.142310 9.930978 12.481849 6.263171 8.147671 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674203 12.650145 0.000000 10 C 3.247226 3.008716 4.535007 10.416177 0.000000 11 C 2.506285 4.490571 5.986011 10.082959 1.572323 12 C 3.586756 2.448054 3.626056 10.444376 1.555467 13 C 4.697322 3.474568 4.468206 11.870331 1.542534 14 C 3.052488 5.432120 7.084475 10.150869 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367732 4.759619 12.967194 2.584977 17 C 5.535666 3.760230 4.791146 12.277038 2.560811 18 C 1.384932 6.019299 7.781834 6.883250 4.474004 19 C 6.878146 5.297678 5.323388 14.271501 3.879441 20 C 6.873236 4.794413 5.348048 13.637162 3.858662 21 C 6.064829 2.209483 1.327574 12.258999 3.632192 22 C 2.321093 6.534613 8.004316 7.793688 4.859776 23 C 7.428949 5.449834 5.575276 14.552643 4.346410 24 C 2.463842 6.714887 8.607159 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695083 4.164699 26 C 3.757854 7.888487 9.665896 4.843251 6.870245 27 C 2.842629 6.515051 8.589615 4.844805 5.639250 28 C 4.895244 8.738333 10.580295 3.518583 7.969280 29 C 4.230824 7.516224 9.603045 3.519604 6.931621 30 C 5.091923 8.578065 10.557870 2.596063 8.003275 31 C 6.489617 9.704175 11.686765 1.164350 9.321734 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170651 9.466822 2.167435 34 H 4.075266 3.319155 3.931936 11.134902 2.198860 35 H 2.833048 5.338358 7.228897 9.375883 2.851616 36 H 4.089922 5.568706 7.053261 11.119657 2.787020 37 H 3.282591 6.432908 8.040892 10.195364 3.518846 38 H 3.801312 1.947133 4.085216 9.735272 1.947684 39 H 5.317694 3.599024 5.011927 11.585562 2.724556 40 H 7.604726 6.132478 5.880425 15.105303 4.740463 41 H 7.619023 5.367095 5.931106 14.054790 4.728656 42 H 6.418992 3.239036 2.154567 12.872214 4.037363 43 H 3.364248 7.402626 8.756322 7.762800 5.882146 44 H 7.112238 2.106055 2.154156 11.845704 5.001516 45 H 4.120753 8.301589 9.921010 5.643160 7.162988 46 H 2.462679 5.782285 7.942715 5.661711 4.860356 47 H 5.860903 9.682872 11.445849 3.501049 8.947074 48 H 4.858206 7.650118 9.798724 3.502963 7.255008 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837468 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480239 5.950371 4.304790 2.232299 19 C 4.456171 4.424595 2.458227 4.859826 5.851424 20 C 4.768889 4.825090 2.447648 4.712974 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472464 22 C 3.934288 4.638764 6.242210 4.770084 2.452465 23 C 5.093241 5.108612 2.803936 5.204378 6.558387 24 C 4.961558 5.591967 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631042 6.185483 26 C 6.196919 6.730876 8.383482 6.644462 4.749358 27 C 5.242612 5.839972 7.099692 5.413424 4.136186 28 C 7.390582 7.856054 9.488042 7.724261 5.998894 29 C 6.607684 7.104807 8.370357 6.689991 5.524623 30 C 7.574717 8.026866 9.489834 7.751241 6.330706 31 C 8.951730 9.348249 10.790282 9.061108 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156438 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775409 39 H 3.787131 3.891318 2.134659 3.677835 4.985585 40 H 5.163070 5.107561 3.433475 5.631373 6.486654 41 H 5.653771 5.732039 3.432499 5.421961 7.064750 42 H 5.135834 2.885250 3.971678 6.450515 5.658979 43 H 4.968226 5.524532 7.246712 5.806100 3.512022 44 H 6.536661 4.482065 5.098840 7.350342 7.022419 45 H 6.384854 6.909188 8.651816 6.950466 4.881172 46 H 4.590377 5.244129 6.256774 4.654044 3.728597 47 H 8.329749 8.756560 10.470771 8.698817 6.895258 48 H 7.068124 7.532708 8.616766 7.017761 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824675 4.349850 6.855405 4.591491 5.043051 22 C 6.701233 7.351367 1.374866 8.053112 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850347 1.474339 9.307501 9.221417 25 C 4.972003 4.410596 7.279359 5.656806 5.155042 26 C 9.167900 9.211535 2.517488 10.536950 10.579184 27 C 8.153773 7.632899 2.490905 9.461264 9.008453 28 C 10.364849 10.207634 3.789930 11.727270 11.589186 29 C 9.476033 8.802698 3.773090 10.767127 10.168899 30 C 10.511090 10.032133 4.287209 11.839921 11.410730 31 C 11.858172 11.251387 5.718907 13.173077 12.621004 32 H 2.750481 3.871107 4.322418 3.982836 4.839315 33 H 4.150612 4.513114 3.650923 5.485966 5.770791 34 H 2.900062 4.132128 4.823944 4.176735 5.126414 35 H 4.571715 3.870860 4.128503 5.593714 5.021156 36 H 3.373483 3.036138 5.372131 4.159160 3.877709 37 H 4.551152 4.660702 4.313691 5.515864 5.606079 38 H 4.047306 2.925771 4.969520 5.108156 4.250592 39 H 3.356723 1.083086 6.671849 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749002 4.831332 7.131292 4.441387 5.401918 43 H 7.622856 8.392990 2.219315 8.962921 9.643484 44 H 5.862603 4.970530 7.982505 6.447435 5.625540 45 H 9.291770 9.602755 2.749721 10.662292 10.943910 46 H 7.394407 6.676373 2.679861 8.657696 8.040710 47 H 11.294679 11.236338 4.664059 12.665504 12.616459 48 H 9.813411 8.882831 4.639856 11.050942 10.217102 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126494 8.897546 0.000000 24 C 7.829241 2.544865 9.850676 0.000000 25 C 2.098493 7.726481 5.711973 7.948389 0.000000 26 C 8.877246 3.035534 11.155172 1.407115 9.067962 27 C 7.977299 3.786962 9.813481 1.406565 7.738734 28 C 9.904055 4.421827 12.262286 2.431996 9.878299 29 C 9.103171 4.971236 11.050354 2.432367 8.668803 30 C 10.013342 5.234325 12.222430 2.813037 9.702568 31 C 11.233140 6.642327 13.495418 4.244750 10.769633 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878621 6.150667 4.666774 3.883867 34 H 2.655749 4.670658 5.116852 6.078349 4.152483 35 H 6.452474 4.889325 5.753955 4.937971 6.579965 36 H 6.207437 5.794684 4.346019 6.429292 6.650976 37 H 7.053862 4.629769 5.959649 5.384818 7.646226 38 H 3.704292 5.724641 5.156101 5.649562 3.172738 39 H 4.723208 7.343025 3.376873 7.483331 4.339573 40 H 5.104227 8.546832 2.165152 10.016718 6.404864 41 H 5.822755 9.490291 2.146821 9.898791 5.619305 42 H 1.080736 7.009639 5.209699 8.222034 3.157343 43 H 7.687299 1.079842 9.870393 2.952232 8.541921 44 H 3.143247 8.543547 6.314247 8.509138 1.081153 45 H 9.040909 2.737801 11.398060 2.167582 9.459011 46 H 7.373253 4.053386 8.911909 2.150086 7.028966 47 H 10.757197 5.080141 13.251020 3.414197 10.791334 48 H 9.418569 5.912396 11.202681 3.414756 8.755655 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751482 4.969803 6.850381 6.206411 7.053707 34 H 7.111180 6.530283 8.327119 7.835492 8.654854 35 H 6.278457 4.732880 7.223808 5.923434 7.078356 36 H 7.726428 6.404388 8.791214 7.649940 8.764960 37 H 6.548033 5.585609 7.652534 6.843521 7.788477 38 H 6.978020 5.294850 7.828815 6.367280 7.569185 39 H 8.874043 7.086643 9.762544 8.163957 9.453051 40 H 11.187065 10.279559 12.426391 11.612940 12.629384 41 H 11.281849 9.556405 12.219910 10.639959 11.934466 42 H 9.202272 8.531717 10.309960 9.714292 10.550344 43 H 2.925391 4.330668 4.264608 5.333167 5.312872 44 H 9.625816 8.149179 10.322767 8.955424 10.020522 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370992 3.258468 0.000000 34 H 10.015314 2.626674 1.778357 0.000000 35 H 8.323595 3.063800 4.285347 4.772424 0.000000 36 H 10.048724 2.501088 4.735474 4.551940 1.775492 37 H 9.102886 2.479090 4.868259 4.902487 1.773788 38 H 8.734725 4.050845 2.617916 3.475169 3.509058 39 H 10.603436 4.332202 4.555524 4.593097 3.573692 40 H 13.989382 4.506360 6.160431 4.656749 6.460747 41 H 13.082462 5.818785 6.625670 6.125802 5.584095 42 H 11.816749 4.953046 3.588875 2.556544 6.884706 43 H 6.650392 5.160838 4.728050 5.461440 5.941632 44 H 10.988756 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864840 5.947568 7.128871 6.743527 46 H 4.604688 5.593555 4.493724 6.030699 3.873555 47 H 2.681454 8.978767 7.732713 9.162574 8.243640 48 H 2.681888 8.068782 6.699083 8.357949 6.136622 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736504 2.437530 0.000000 40 H 4.958312 6.157148 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468418 7.229345 4.532606 5.381975 4.737902 43 H 6.825422 5.583464 6.725468 8.406024 9.388547 44 H 7.341776 8.396521 3.699605 4.735685 7.230594 45 H 8.036307 6.761468 7.502194 9.376749 11.223391 46 H 5.574440 4.970748 4.392838 6.073542 9.528882 47 H 9.776790 8.567528 8.855674 10.818038 13.326415 48 H 7.894982 7.254312 6.452346 8.137871 11.955049 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685646 0.000000 44 H 5.905002 4.173174 9.360456 0.000000 45 H 11.717498 9.243659 2.261384 10.099105 0.000000 46 H 8.541874 7.991211 4.803780 7.415826 4.302299 47 H 13.269027 11.115842 4.711872 11.241946 2.453860 48 H 10.584769 10.119031 6.354708 8.923314 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376593425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3410 447. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3320 2889. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000002812 -0.000001951 2 9 0.000000408 -0.000002361 -0.000000630 3 9 -0.000000054 0.000000569 -0.000000107 4 8 -0.000000215 0.000001194 0.000000516 5 7 -0.000000443 -0.000001105 0.000002836 6 7 0.000000169 -0.000000141 -0.000001183 7 7 -0.000000204 0.000000464 0.000003161 8 7 -0.000000278 -0.000001547 0.000004809 9 7 -0.000000464 0.000002879 -0.000000019 10 6 -0.000000003 -0.000000133 -0.000000024 11 6 0.000000240 -0.000000403 -0.000001464 12 6 0.000000074 -0.000001510 0.000001164 13 6 -0.000000005 0.000000112 0.000000126 14 6 0.000000198 0.000000906 -0.000002495 15 6 0.000000298 -0.000000756 -0.000001471 16 6 0.000000172 -0.000001042 -0.000000265 17 6 -0.000000199 0.000001440 0.000000302 18 6 0.000000293 -0.000000825 -0.000001478 19 6 0.000000173 -0.000000925 -0.000000384 20 6 -0.000000266 0.000001617 0.000000246 21 6 -0.000000306 -0.000001599 0.000003529 22 6 0.000000491 -0.000002135 -0.000001713 23 6 -0.000000085 0.000000402 0.000000020 24 6 0.000000172 -0.000000037 -0.000001028 25 6 -0.000000713 0.000000029 0.000004486 26 6 0.000000137 -0.000000690 -0.000001304 27 6 -0.000000125 0.000001381 -0.000000543 28 6 0.000000074 0.000000037 -0.000000913 29 6 -0.000000322 0.000002167 -0.000000428 30 6 -0.000000211 0.000001483 -0.000000531 31 6 -0.000000000 0.000002369 -0.000000380 32 1 0.000000387 -0.000001318 -0.000001838 33 1 0.000000068 -0.000001296 0.000001249 34 1 0.000000180 -0.000002326 0.000000848 35 1 0.000000029 0.000001795 -0.000002191 36 1 0.000000165 0.000001200 -0.000002570 37 1 0.000000375 0.000000583 -0.000003630 38 1 -0.000000393 0.000001345 0.000001555 39 1 -0.000000376 0.000002354 0.000000546 40 1 0.000000330 -0.000001843 -0.000000629 41 1 -0.000000404 0.000002647 0.000000492 42 1 0.000000087 -0.000002936 0.000003017 43 1 0.000000631 -0.000003039 -0.000001850 44 1 -0.000000762 0.000000823 0.000005401 45 1 0.000000466 -0.000001765 -0.000001639 46 1 -0.000000197 0.000001916 -0.000000484 47 1 0.000000238 -0.000000442 -0.000001150 48 1 -0.000000417 0.000003278 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005401 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000055 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 93 DE= -3.64D-11 DEPred=-6.12D-12 R= 5.94D+00 Trust test= 5.94D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00089 0.00239 0.00323 0.00344 0.00531 Eigenvalues --- 0.00731 0.00968 0.01338 0.01461 0.01497 Eigenvalues --- 0.01744 0.01814 0.01908 0.02003 0.02019 Eigenvalues --- 0.02081 0.02088 0.02115 0.02121 0.02130 Eigenvalues --- 0.02143 0.02152 0.02162 0.02189 0.02200 Eigenvalues --- 0.02206 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02447 0.02558 0.02964 0.03774 0.04479 Eigenvalues --- 0.04799 0.04929 0.05382 0.05514 0.05603 Eigenvalues --- 0.05624 0.05840 0.05987 0.06556 0.07244 Eigenvalues --- 0.07973 0.08268 0.08305 0.09416 0.12667 Eigenvalues --- 0.13829 0.15059 0.15513 0.15971 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16032 Eigenvalues --- 0.16060 0.16085 0.16129 0.16256 0.17073 Eigenvalues --- 0.18120 0.18843 0.19579 0.20085 0.21987 Eigenvalues --- 0.22415 0.22732 0.23129 0.23893 0.24028 Eigenvalues --- 0.24129 0.24406 0.24906 0.24947 0.25021 Eigenvalues --- 0.25159 0.25489 0.25758 0.25935 0.26289 Eigenvalues --- 0.26757 0.28528 0.28718 0.29427 0.30670 Eigenvalues --- 0.31587 0.31831 0.32878 0.34431 0.34470 Eigenvalues --- 0.34560 0.34678 0.34745 0.34839 0.35040 Eigenvalues --- 0.35227 0.35436 0.35490 0.35501 0.35537 Eigenvalues --- 0.35625 0.35670 0.35703 0.36024 0.36080 Eigenvalues --- 0.36180 0.40914 0.41332 0.41612 0.41838 Eigenvalues --- 0.41938 0.42879 0.44155 0.44630 0.45237 Eigenvalues --- 0.45711 0.46144 0.46457 0.46833 0.47159 Eigenvalues --- 0.47215 0.48203 0.49366 0.49595 0.51138 Eigenvalues --- 0.51804 0.53026 0.53725 0.55005 0.59482 Eigenvalues --- 0.62208 0.64194 1.25618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.32730149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.27261 0.72739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 0.00000 2.78610 R34 2.62606 -0.00000 -0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 -0.00000 0.00000 -0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 -0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 -0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 -0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 -0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 -0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 -0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 -0.00000 0.00000 0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 -0.00000 0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 0.00000 1.89591 A20 1.86936 0.00000 -0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 -0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 -0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 -0.00000 0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 -0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 -0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A31 1.93234 0.00000 -0.00000 0.00000 -0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 -0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 -0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 -0.00000 0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 -0.00000 0.00000 2.16151 A42 2.13331 -0.00000 -0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 -0.00000 0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 -0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 -0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 -0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 -0.00000 0.00000 0.00000 1.92953 A55 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0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 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 0.000026 0.000004 NO Predicted change in Energy=-1.913439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785099 2.573011 2 9 0 -3.575943 -1.125955 1.748581 3 9 0 -7.051387 -1.125027 -1.411085 4 8 0 -0.882150 0.266442 -1.285301 5 7 0 -2.115592 2.064143 0.705500 6 7 0 1.549896 -1.023392 0.242606 7 7 0 -1.794348 2.768369 -0.415997 8 7 0 -3.442155 3.817347 0.726061 9 7 0 8.661460 1.011301 -1.651983 10 6 0 -1.571929 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258528 12 6 0 -1.436425 0.809747 1.008314 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817065 -2.549933 -0.934188 15 6 0 0.478254 -1.405636 0.870541 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548266 -0.266484 -1.777161 18 6 0 2.663828 -0.995031 1.065034 19 6 0 -5.327197 -1.132322 0.191432 20 6 0 -4.886036 -0.481840 -2.108331 21 6 0 -3.098640 2.706280 1.366356 22 6 0 2.423530 -1.376949 2.363746 23 6 0 -5.753536 -0.911338 -1.112614 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620986 3.804830 -0.356637 26 6 0 5.141463 -0.594432 1.261489 27 6 0 4.024927 -0.131248 -0.833885 28 6 0 6.350350 -0.188755 0.714251 29 6 0 5.229254 0.276367 -1.392270 30 6 0 6.403536 0.251199 -0.620688 31 6 0 7.648666 0.670272 -1.189753 32 1 0 -1.535273 -2.019416 1.026506 33 1 0 -0.376973 1.023144 1.163579 34 1 0 -1.864326 0.423983 1.932567 35 1 0 -0.165978 -2.147804 -1.711270 36 1 0 -1.809387 -2.719930 -1.358779 37 1 0 -0.415361 -3.512140 -0.605505 38 1 0 -1.066910 1.224728 -1.353728 39 1 0 -2.850962 0.060753 -2.538579 40 1 0 -6.007417 -1.468686 0.964111 41 1 0 -5.253123 -0.322705 -3.115597 42 1 0 -3.519734 2.338869 2.291387 43 1 0 3.112712 -1.438320 3.192793 44 1 0 -2.623625 4.572576 -1.117854 45 1 0 5.124513 -0.935461 2.290779 46 1 0 3.117008 -0.112170 -1.424310 47 1 0 7.255028 -0.211773 1.311695 48 1 0 5.267185 0.615102 -2.421837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668648 4.289490 6.325463 0.000000 5 N 5.155646 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016602 4.798462 6.617038 2.801326 1.362676 8 N 7.243448 5.049721 6.482361 4.817482 2.198617 9 N 9.385265 12.879663 15.859240 9.579654 11.082015 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743185 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026638 4.437269 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043800 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190742 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624422 25 C 7.160300 5.445780 6.711468 4.050451 2.100844 26 C 4.724799 8.747167 12.493589 6.596299 7.748677 27 C 4.999353 8.088992 11.135775 4.943819 6.700405 28 C 6.102536 10.023944 13.601478 7.517610 8.760582 29 C 6.319481 9.453197 12.360356 6.112348 7.844970 30 C 6.795677 10.348912 13.548198 7.315953 8.810283 31 C 8.223336 11.741042 14.810929 8.540903 10.043684 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341910 3.897981 7.469359 2.612435 2.077573 34 H 3.490565 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964132 6.967427 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507535 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238467 6.766760 44 H 8.093215 6.449543 7.221755 4.647963 3.142443 45 H 4.454132 8.719415 12.727618 7.093160 7.995615 46 H 4.932211 7.476001 10.218724 4.019445 6.054134 47 H 6.799630 10.878259 14.591815 8.554925 9.662080 48 H 7.142311 9.930990 12.481862 6.263194 8.147721 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674215 12.650158 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626056 10.444381 1.555467 13 C 4.697323 3.474569 4.468205 11.870335 1.542534 14 C 3.052487 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967197 2.584977 17 C 5.535669 3.760230 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323386 14.271504 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064829 2.209483 1.327574 12.259008 3.632192 22 C 2.321093 6.534609 8.004310 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714890 8.607160 5.409099 5.579327 25 C 6.408360 1.327067 1.358938 11.695098 4.164699 26 C 3.757856 7.888463 9.665867 4.843251 6.870238 27 C 2.842628 6.515088 8.589654 4.844805 5.639263 28 C 4.895245 8.738314 10.580272 3.518583 7.969275 29 C 4.230823 7.516260 9.603083 3.519604 6.931632 30 C 5.091923 8.578073 10.557878 2.596063 8.003278 31 C 6.489618 9.704185 11.686776 1.164350 9.321738 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466827 2.167435 34 H 4.075264 3.319156 3.931936 11.134905 2.198860 35 H 2.833047 5.338359 7.228897 9.375880 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282590 6.432908 8.040892 10.195358 3.518846 38 H 3.801316 1.947134 4.085216 9.735281 1.947684 39 H 5.317698 3.599024 5.011925 11.585571 2.724557 40 H 7.604725 6.132478 5.880423 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418991 3.239036 2.154567 12.872221 4.037363 43 H 3.364248 7.402623 8.756317 7.762802 5.882144 44 H 7.112242 2.106055 2.154156 11.845721 5.001516 45 H 4.120756 8.301543 9.920954 5.643160 7.162974 46 H 2.462676 5.782354 7.942785 5.661711 4.860380 47 H 5.860905 9.682838 11.445807 3.501050 8.947064 48 H 4.858204 7.650176 9.798788 3.502963 7.255026 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631042 6.185483 26 C 6.196921 6.730856 8.383476 6.644474 4.749359 27 C 5.242610 5.839995 7.099702 5.413409 4.136185 28 C 7.390584 7.856039 9.488038 7.724270 5.998895 29 C 6.607683 7.104828 8.370368 6.689977 5.524623 30 C 7.574717 8.026869 9.489838 7.751239 6.330706 31 C 8.951730 9.348253 10.790286 9.061106 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022420 45 H 6.384858 6.909152 8.651806 6.950488 4.881175 46 H 4.590373 5.244173 6.256793 4.654014 3.728596 47 H 8.329751 8.756535 10.470763 8.698832 6.895259 48 H 7.068121 7.532743 8.616782 7.017738 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855402 4.591490 5.043049 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972002 4.410593 7.279359 5.656804 5.155039 26 C 9.167893 9.211533 2.517488 10.536944 10.579183 27 C 8.153782 7.632910 2.490905 9.461271 9.008463 28 C 10.364843 10.207633 3.789930 11.727266 11.589186 29 C 9.476041 8.802710 3.773090 10.767135 10.168910 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858174 11.251393 5.718908 13.173080 12.621011 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441385 5.401917 43 H 7.622851 8.392990 2.219315 8.962916 9.643482 44 H 5.862602 4.970527 7.982506 6.447433 5.625537 45 H 9.291758 9.602748 2.749722 10.662282 10.943905 46 H 7.394423 6.676392 2.679860 8.657710 8.040726 47 H 11.294669 11.236334 4.664060 12.665496 12.616456 48 H 9.813425 8.882848 4.639856 11.050955 10.217117 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711971 7.948392 0.000000 26 C 8.877217 3.035533 11.155169 1.407115 9.067935 27 C 7.977332 3.786963 9.813489 1.406565 7.738775 28 C 9.904033 4.421827 12.262284 2.431996 9.878278 29 C 9.103204 4.971237 11.050363 2.432367 8.668844 30 C 10.013347 5.234326 12.222434 2.813037 9.702578 31 C 11.233148 6.642328 13.495423 4.244750 10.769646 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666773 3.883867 34 H 2.655749 4.670651 5.116851 6.078346 4.152483 35 H 6.452474 4.889327 5.753959 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629772 5.959651 5.384817 7.646226 38 H 3.704292 5.724641 5.156100 5.649566 3.172739 39 H 4.723207 7.343026 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404862 41 H 5.822753 9.490291 2.146821 9.898796 5.619302 42 H 1.080736 7.009630 5.209697 8.222032 3.157343 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543544 6.314244 8.509142 1.081153 45 H 9.040856 2.737800 11.398053 2.167582 9.458960 46 H 7.373314 4.053387 8.911923 2.150086 7.029039 47 H 10.757158 5.080140 13.251015 3.414197 10.791296 48 H 9.418623 5.912397 11.202695 3.414756 8.755721 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751458 4.969830 6.850363 6.206434 7.053710 34 H 7.111159 6.530302 8.327103 7.835510 8.654855 35 H 6.278470 4.732863 7.223818 5.923419 7.078354 36 H 7.726439 6.404375 8.791223 7.649927 8.764958 37 H 6.548051 5.585584 7.652548 6.843498 7.788473 38 H 6.978009 5.294877 7.828807 6.367304 7.569193 39 H 8.874043 7.086656 9.762545 8.163970 9.453058 40 H 11.187058 10.279565 12.426385 11.612946 12.629385 41 H 11.281849 9.556416 12.219912 10.639971 11.934473 42 H 9.202242 8.531747 10.309936 9.714321 10.550348 43 H 2.925390 4.330671 4.264608 5.333170 5.312874 44 H 9.625790 8.149223 10.322746 8.955469 10.020534 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370996 3.258469 0.000000 34 H 10.015316 2.626675 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772423 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102881 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050846 2.617916 3.475169 3.509057 39 H 10.603444 4.332202 4.555523 4.593097 3.573696 40 H 13.989384 4.506359 6.160430 4.656749 6.460749 41 H 13.082470 5.818784 6.625669 6.125802 5.584099 42 H 11.816755 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728046 5.461433 5.941634 44 H 10.988771 7.016918 4.780255 5.205038 7.180228 45 H 4.589535 6.864845 5.947526 7.128834 6.743550 46 H 4.604688 5.593551 4.493775 6.030736 3.873519 47 H 2.681454 8.978769 7.732684 9.162548 8.243656 48 H 2.681888 8.068779 6.699121 8.357979 6.136596 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314824 4.798240 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737901 43 H 6.825422 5.583466 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699606 4.735682 7.230593 45 H 8.036328 6.761504 7.502171 9.376745 11.223379 46 H 5.574413 4.970702 4.392886 6.073563 9.528895 47 H 9.776804 8.567552 8.855658 10.818036 13.326406 48 H 7.894961 7.254276 6.452384 8.137889 11.955060 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904999 4.173174 9.360454 0.000000 45 H 11.717495 9.243605 2.261379 10.099053 0.000000 46 H 8.541889 7.991266 4.803783 7.415903 4.302299 47 H 13.269026 11.115802 4.711871 11.241907 2.453859 48 H 10.584785 10.119080 6.354711 8.923388 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375816005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2144 1094. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000625 -0.000002674 -0.000001930 2 9 0.000000399 -0.000002375 -0.000000558 3 9 -0.000000057 0.000000569 -0.000000097 4 8 -0.000000244 0.000001267 0.000000517 5 7 -0.000000038 -0.000001059 0.000002441 6 7 0.000000205 -0.000000051 -0.000001243 7 7 -0.000000540 0.000000102 0.000003546 8 7 -0.000000468 -0.000001067 0.000004591 9 7 -0.000000396 0.000002908 -0.000000044 10 6 -0.000000004 -0.000000039 0.000000132 11 6 0.000000223 -0.000000397 -0.000001485 12 6 -0.000000027 -0.000001184 0.000001175 13 6 0.000000007 0.000000093 0.000000005 14 6 0.000000190 0.000000878 -0.000002523 15 6 0.000000256 -0.000000907 -0.000001459 16 6 0.000000167 -0.000001041 -0.000000348 17 6 -0.000000250 0.000001421 0.000000322 18 6 0.000000281 -0.000000830 -0.000001279 19 6 0.000000143 -0.000000929 -0.000000365 20 6 -0.000000247 0.000001600 0.000000305 21 6 -0.000000072 -0.000002033 0.000003453 22 6 0.000000515 -0.000002221 -0.000001766 23 6 -0.000000026 0.000000432 -0.000000080 24 6 0.000000109 -0.000000027 -0.000001106 25 6 -0.000000542 -0.000000012 0.000004570 26 6 0.000000246 -0.000000694 -0.000001286 27 6 -0.000000111 0.000001417 -0.000000594 28 6 0.000000131 0.000000040 -0.000000976 29 6 -0.000000309 0.000002183 -0.000000373 30 6 -0.000000170 0.000001484 -0.000000506 31 6 -0.000000178 0.000002310 -0.000000317 32 1 0.000000405 -0.000001325 -0.000001851 33 1 0.000000000 -0.000001331 0.000001253 34 1 0.000000219 -0.000002342 0.000000821 35 1 0.000000036 0.000001808 -0.000002195 36 1 0.000000151 0.000001208 -0.000002569 37 1 0.000000372 0.000000575 -0.000003617 38 1 -0.000000356 0.000001291 0.000001557 39 1 -0.000000387 0.000002335 0.000000578 40 1 0.000000321 -0.000001847 -0.000000616 41 1 -0.000000408 0.000002639 0.000000512 42 1 -0.000000035 -0.000002961 0.000003192 43 1 0.000000619 -0.000003035 -0.000001909 44 1 -0.000000784 0.000000854 0.000005391 45 1 0.000000446 -0.000001812 -0.000001636 46 1 -0.000000192 0.000001945 -0.000000463 47 1 0.000000207 -0.000000473 -0.000001176 48 1 -0.000000429 0.000003306 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005391 RMS 0.000001477 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 0.000000029 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= 4.87D-11 DEPred=-1.91D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00240 0.00334 0.00378 0.00531 Eigenvalues --- 0.00731 0.00968 0.01333 0.01451 0.01488 Eigenvalues --- 0.01745 0.01808 0.01898 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02121 0.02130 Eigenvalues --- 0.02142 0.02152 0.02162 0.02188 0.02197 Eigenvalues --- 0.02203 0.02228 0.02235 0.02274 0.02398 Eigenvalues --- 0.02448 0.02571 0.02958 0.03776 0.04638 Eigenvalues --- 0.04782 0.04910 0.05402 0.05514 0.05621 Eigenvalues --- 0.05688 0.05844 0.05933 0.06550 0.07253 Eigenvalues --- 0.07985 0.08214 0.08304 0.09417 0.12655 Eigenvalues --- 0.13822 0.15073 0.15505 0.15971 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16014 0.16029 Eigenvalues --- 0.16062 0.16085 0.16127 0.16254 0.17063 Eigenvalues --- 0.18120 0.18851 0.19620 0.20265 0.21989 Eigenvalues --- 0.22422 0.22742 0.23054 0.23895 0.24028 Eigenvalues --- 0.24046 0.24407 0.24918 0.24948 0.25045 Eigenvalues --- 0.25160 0.25489 0.25758 0.25937 0.26296 Eigenvalues --- 0.26697 0.28516 0.28750 0.29453 0.30605 Eigenvalues --- 0.31513 0.31839 0.33217 0.34429 0.34469 Eigenvalues --- 0.34560 0.34689 0.34734 0.34849 0.35040 Eigenvalues --- 0.35232 0.35436 0.35475 0.35501 0.35537 Eigenvalues --- 0.35627 0.35675 0.35701 0.36032 0.36080 Eigenvalues --- 0.36279 0.40873 0.41269 0.41612 0.41845 Eigenvalues --- 0.41932 0.42892 0.44204 0.44628 0.45289 Eigenvalues --- 0.45708 0.46141 0.46439 0.46840 0.47153 Eigenvalues --- 0.47218 0.48213 0.49375 0.49598 0.50819 Eigenvalues --- 0.51261 0.52823 0.53760 0.54958 0.59474 Eigenvalues --- 0.62233 0.64235 1.25495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.11073064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.63933 0.36067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 0.00000 2.85820 R21 2.06579 0.00000 -0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 -0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 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-3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.253423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785098 2.573014 2 9 0 -3.575943 -1.125952 1.748583 3 9 0 -7.051387 -1.125029 -1.411084 4 8 0 -0.882150 0.266439 -1.285302 5 7 0 -2.115591 2.064144 0.705496 6 7 0 1.549896 -1.023392 0.242607 7 7 0 -1.794346 2.768367 -0.416002 8 7 0 -3.442153 3.817349 0.726054 9 7 0 8.661458 1.011307 -1.651982 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893978 -1.578997 0.258530 12 6 0 -1.436425 0.809748 1.008312 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817066 -2.549936 -0.934184 15 6 0 0.478253 -1.405636 0.870543 16 6 0 -3.986880 -0.904011 0.469164 17 6 0 -3.548266 -0.266487 -1.777161 18 6 0 2.663828 -0.995032 1.065035 19 6 0 -5.327197 -1.132321 0.191434 20 6 0 -4.886036 -0.481843 -2.108331 21 6 0 -3.098638 2.706282 1.366351 22 6 0 2.423530 -1.376949 2.363747 23 6 0 -5.753536 -0.911339 -1.112613 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620983 3.804829 -0.356644 26 6 0 5.141466 -0.594449 1.261484 27 6 0 4.024923 -0.131230 -0.833878 28 6 0 6.350352 -0.188770 0.714246 29 6 0 5.229249 0.276387 -1.392263 30 6 0 6.403535 0.251202 -0.620687 31 6 0 7.648664 0.670276 -1.189752 32 1 0 -1.535273 -2.019415 1.026509 33 1 0 -0.376972 1.023145 1.163577 34 1 0 -1.864326 0.423986 1.932566 35 1 0 -0.165979 -2.147808 -1.711267 36 1 0 -1.809388 -2.719933 -1.358774 37 1 0 -0.415362 -3.512142 -0.605499 38 1 0 -1.066909 1.224724 -1.353731 39 1 0 -2.850961 0.060748 -2.538580 40 1 0 -6.007417 -1.468683 0.964113 41 1 0 -5.253122 -0.322711 -3.115597 42 1 0 -3.519732 2.338874 2.291382 43 1 0 3.112713 -1.438318 3.192794 44 1 0 -2.623621 4.572573 -1.117863 45 1 0 5.124519 -0.935493 2.290769 46 1 0 3.117001 -0.112139 -1.424299 47 1 0 7.255033 -0.211802 1.311685 48 1 0 5.267177 0.615136 -2.421825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155648 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148494 4.814866 7 N 6.016603 4.798462 6.617038 2.801326 1.362676 8 N 7.243450 5.049721 6.482362 4.817482 2.198617 9 N 9.385265 12.879662 15.859238 9.579652 11.082010 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743187 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026637 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043802 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190742 5.932498 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226919 6.624420 25 C 7.160302 5.445781 6.711469 4.050451 2.100844 26 C 4.724799 8.747169 12.493589 6.596301 7.748684 27 C 4.999352 8.088989 11.135773 4.943813 6.700391 28 C 6.102536 10.023946 13.601478 7.517612 8.760587 29 C 6.319481 9.453194 12.360353 6.112343 7.844957 30 C 6.795677 10.348911 13.548197 7.315951 8.810279 31 C 8.223336 11.741041 14.810928 8.540901 10.043679 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341912 3.897981 7.469360 2.612435 2.077573 34 H 3.490568 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967426 2.554004 5.232807 36 H 4.789701 3.913715 5.479508 3.127873 5.219422 37 H 3.803961 4.607047 7.098176 3.867519 5.975321 38 H 5.274529 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950931 3.507536 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162561 6.238467 6.766761 44 H 8.093217 6.449544 7.221755 4.647962 3.142443 45 H 4.454132 8.719419 12.727620 7.093165 7.995630 46 H 4.932211 7.475995 10.218720 4.019434 6.054111 47 H 6.799630 10.878262 14.591816 8.554929 9.662090 48 H 7.142311 9.930985 12.481858 6.263186 8.147701 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674209 12.650151 0.000000 10 C 3.247226 3.008717 4.535006 10.416179 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586756 2.448054 3.626056 10.444377 1.555467 13 C 4.697323 3.474569 4.468205 11.870334 1.542534 14 C 3.052488 5.432121 7.084475 10.150867 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759617 12.967195 2.584977 17 C 5.535668 3.760230 4.791144 12.277043 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474004 19 C 6.878146 5.297678 5.323387 14.271503 3.879441 20 C 6.873239 4.794413 5.348045 13.637168 3.858662 21 C 6.064828 2.209483 1.327574 12.259002 3.632192 22 C 2.321093 6.534610 8.004312 7.793689 4.859774 23 C 7.428950 5.449834 5.575274 14.552647 4.346410 24 C 2.463842 6.714888 8.607158 5.409099 5.579327 25 C 6.408358 1.327067 1.358938 11.695090 4.164699 26 C 3.757855 7.888471 9.665876 4.843252 6.870241 27 C 2.842628 6.515072 8.589638 4.844805 5.639258 28 C 4.895244 8.738319 10.580278 3.518583 7.969276 29 C 4.230824 7.516245 9.603067 3.519605 6.931628 30 C 5.091923 8.578069 10.557873 2.596063 8.003276 31 C 6.489618 9.704180 11.686770 1.164350 9.321736 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957925 2.747693 4.170651 9.466823 2.167435 34 H 4.075264 3.319156 3.931936 11.134902 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089922 5.568706 7.053261 11.119655 2.787020 37 H 3.282591 6.432908 8.040892 10.195361 3.518846 38 H 3.801315 1.947134 4.085216 9.735278 1.947685 39 H 5.317697 3.599024 5.011925 11.585569 2.724557 40 H 7.604725 6.132478 5.880424 15.105304 4.740463 41 H 7.619025 5.367095 5.931103 14.054797 4.728656 42 H 6.418990 3.239036 2.154567 12.872216 4.037363 43 H 3.364248 7.402624 8.756318 7.762802 5.882145 44 H 7.112240 2.106055 2.154156 11.845713 5.001516 45 H 4.120755 8.301559 9.920973 5.643160 7.162979 46 H 2.462677 5.782327 7.942758 5.661711 4.860371 47 H 5.860904 9.682849 11.445821 3.501050 8.947068 48 H 4.858205 7.650153 9.798762 3.502963 7.255019 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591965 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730862 8.383478 6.644470 4.749359 27 C 5.242611 5.839985 7.099698 5.413415 4.136185 28 C 7.390583 7.856043 9.488039 7.724267 5.998895 29 C 6.607683 7.104818 8.370364 6.689982 5.524623 30 C 7.574717 8.026866 9.489837 7.751240 6.330706 31 C 8.951730 9.348250 10.790285 9.061107 7.743967 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384856 6.909164 8.651809 6.950480 4.881174 46 H 4.590374 5.244155 6.256786 4.654025 3.728596 47 H 8.329750 8.756543 10.470766 8.698827 6.895259 48 H 7.068122 7.532728 8.616776 7.017747 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591490 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850349 1.474339 9.307500 9.221420 25 C 4.972003 4.410594 7.279359 5.656805 5.155040 26 C 9.167895 9.211534 2.517488 10.536945 10.579184 27 C 8.153778 7.632907 2.490905 9.461269 9.008460 28 C 10.364845 10.207634 3.789930 11.727267 11.589187 29 C 9.476038 8.802706 3.773090 10.767132 10.168907 30 C 10.511090 10.032137 4.287209 11.839922 11.410734 31 C 11.858173 11.251392 5.718908 13.173079 12.621009 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513114 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021159 36 H 3.373486 3.036140 5.372131 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291762 9.602751 2.749722 10.662285 10.943907 46 H 7.394417 6.676386 2.679860 8.657705 8.040721 47 H 11.294672 11.236336 4.664060 12.665498 12.616458 48 H 9.813420 8.882843 4.639856 11.050950 10.217112 21 22 23 24 25 21 C 0.000000 22 C 6.939879 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829239 2.544865 9.850677 0.000000 25 C 2.098493 7.726478 5.711972 7.948390 0.000000 26 C 8.877226 3.035533 11.155170 1.407115 9.067944 27 C 7.977318 3.786963 9.813487 1.406565 7.738758 28 C 9.904039 4.421827 12.262285 2.431996 9.878284 29 C 9.103189 4.971237 11.050360 2.432367 8.668827 30 C 10.013343 5.234325 12.222433 2.813037 9.702572 31 C 11.233142 6.642328 13.495422 4.244750 10.769640 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878618 6.150667 4.666771 3.883867 34 H 2.655749 4.670652 5.116851 6.078346 4.152483 35 H 6.452474 4.889327 5.753958 4.937972 6.579965 36 H 6.207438 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629771 5.959651 5.384818 7.646226 38 H 3.704292 5.724641 5.156100 5.649565 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339571 40 H 5.104226 8.546828 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009632 5.209697 8.222030 3.157343 43 H 7.687294 1.079842 9.870390 2.952233 8.541919 44 H 3.143247 8.543545 6.314245 8.509139 1.081153 45 H 9.040873 2.737800 11.398056 2.167582 9.458978 46 H 7.373290 4.053387 8.911919 2.150086 7.029011 47 H 10.757170 5.080140 13.251017 3.414197 10.791309 48 H 9.418601 5.912397 11.202691 3.414756 8.755695 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831148 6.159713 8.101349 7.541879 8.419836 33 H 5.751465 4.969818 6.850367 6.206423 7.053706 34 H 7.111165 6.530293 8.327107 7.835501 8.654853 35 H 6.278466 4.732869 7.223815 5.923425 7.078355 36 H 7.726435 6.404380 8.791220 7.649932 8.764959 37 H 6.548045 5.585594 7.652543 6.843507 7.788475 38 H 6.978013 5.294867 7.828810 6.367295 7.569190 39 H 8.874044 7.086653 9.762546 8.163966 9.453057 40 H 11.187060 10.279563 12.426386 11.612944 12.629384 41 H 11.281850 9.556413 12.219912 10.639968 11.934471 42 H 9.202251 8.531734 10.309942 9.714308 10.550344 43 H 2.925391 4.330670 4.264608 5.333169 5.312874 44 H 9.625798 8.149206 10.322752 8.955451 10.020528 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370992 3.258469 0.000000 34 H 10.015313 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285346 4.772423 0.000000 36 H 10.048723 2.501088 4.735473 4.551941 1.775492 37 H 9.102884 2.479090 4.868258 4.902487 1.773788 38 H 8.734731 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332202 4.555524 4.593097 3.573695 40 H 13.989383 4.506359 6.160430 4.656749 6.460749 41 H 13.082469 5.818784 6.625669 6.125802 5.584098 42 H 11.816750 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728047 5.461434 5.941633 44 H 10.988764 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864843 5.947540 7.128846 6.743542 46 H 4.604688 5.593552 4.493754 6.030721 3.873533 47 H 2.681454 8.978768 7.732693 9.162556 8.243651 48 H 2.681888 8.068780 6.699105 8.357966 6.136606 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583466 6.725469 8.406025 9.388542 44 H 7.341776 8.396521 3.699605 4.735683 7.230593 45 H 8.036321 6.761492 7.502180 9.376747 11.223382 46 H 5.574423 4.970719 4.392868 6.073556 9.528890 47 H 9.776799 8.567544 8.855664 10.818038 13.326408 48 H 7.894969 7.254290 6.452370 8.137884 11.955056 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685639 0.000000 44 H 5.905000 4.173174 9.360455 0.000000 45 H 11.717497 9.243623 2.261381 10.099072 0.000000 46 H 8.541885 7.991244 4.803782 7.415874 4.302299 47 H 13.269027 11.115814 4.711871 11.241920 2.453859 48 H 10.584781 10.119060 6.354710 8.923359 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376413227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3591 3035. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2627 187. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000591 -0.000002682 -0.000001943 2 9 0.000000388 -0.000002365 -0.000000617 3 9 -0.000000072 0.000000569 -0.000000105 4 8 -0.000000225 0.000001255 0.000000523 5 7 -0.000000216 -0.000001011 0.000002630 6 7 0.000000141 -0.000000074 -0.000001224 7 7 -0.000000433 0.000000201 0.000003331 8 7 -0.000000426 -0.000001272 0.000004737 9 7 -0.000000363 0.000002917 -0.000000058 10 6 -0.000000016 -0.000000070 0.000000071 11 6 0.000000241 -0.000000413 -0.000001468 12 6 0.000000031 -0.000001301 0.000001181 13 6 -0.000000031 0.000000094 0.000000040 14 6 0.000000192 0.000000885 -0.000002520 15 6 0.000000294 -0.000000883 -0.000001475 16 6 0.000000194 -0.000001042 -0.000000306 17 6 -0.000000205 0.000001428 0.000000345 18 6 0.000000269 -0.000000801 -0.000001363 19 6 0.000000182 -0.000000926 -0.000000343 20 6 -0.000000245 0.000001611 0.000000266 21 6 -0.000000173 -0.000001913 0.000003473 22 6 0.000000514 -0.000002237 -0.000001714 23 6 -0.000000063 0.000000415 -0.000000050 24 6 0.000000153 -0.000000029 -0.000001073 25 6 -0.000000535 0.000000015 0.000004530 26 6 0.000000258 -0.000000684 -0.000001282 27 6 -0.000000093 0.000001422 -0.000000629 28 6 0.000000124 0.000000082 -0.000001075 29 6 -0.000000185 0.000002179 -0.000000326 30 6 -0.000000117 0.000001507 -0.000000553 31 6 -0.000000375 0.000002243 -0.000000223 32 1 0.000000405 -0.000001318 -0.000001855 33 1 0.000000021 -0.000001315 0.000001253 34 1 0.000000211 -0.000002337 0.000000819 35 1 0.000000028 0.000001803 -0.000002186 36 1 0.000000158 0.000001208 -0.000002568 37 1 0.000000368 0.000000582 -0.000003620 38 1 -0.000000369 0.000001299 0.000001571 39 1 -0.000000387 0.000002339 0.000000570 40 1 0.000000319 -0.000001847 -0.000000623 41 1 -0.000000415 0.000002643 0.000000499 42 1 0.000000017 -0.000002936 0.000003099 43 1 0.000000641 -0.000003039 -0.000001883 44 1 -0.000000779 0.000000846 0.000005392 45 1 0.000000439 -0.000001796 -0.000001632 46 1 -0.000000207 0.000001927 -0.000000470 47 1 0.000000193 -0.000000461 -0.000001166 48 1 -0.000000442 0.000003280 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005392 RMS 0.000001476 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 0.000000012 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 95 DE= -3.41D-11 DEPred=-4.25D-12 R= 8.02D+00 Trust test= 8.02D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00240 0.00339 0.00360 0.00533 Eigenvalues --- 0.00732 0.00968 0.01338 0.01456 0.01492 Eigenvalues --- 0.01745 0.01812 0.01901 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02142 0.02152 0.02162 0.02189 0.02199 Eigenvalues --- 0.02203 0.02228 0.02235 0.02272 0.02399 Eigenvalues --- 0.02447 0.02566 0.02962 0.03777 0.04574 Eigenvalues --- 0.04789 0.04920 0.05400 0.05514 0.05621 Eigenvalues --- 0.05672 0.05840 0.05966 0.06556 0.07246 Eigenvalues --- 0.07972 0.08236 0.08305 0.09419 0.12670 Eigenvalues --- 0.13829 0.15053 0.15538 0.15972 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16030 Eigenvalues --- 0.16063 0.16085 0.16127 0.16255 0.17074 Eigenvalues --- 0.18123 0.18862 0.19638 0.20114 0.21989 Eigenvalues --- 0.22416 0.22736 0.23103 0.23893 0.24031 Eigenvalues --- 0.24083 0.24409 0.24911 0.24947 0.25030 Eigenvalues --- 0.25164 0.25488 0.25758 0.25932 0.26287 Eigenvalues --- 0.26728 0.28531 0.28705 0.29423 0.30620 Eigenvalues --- 0.31545 0.31829 0.32818 0.34431 0.34476 Eigenvalues --- 0.34560 0.34673 0.34738 0.34843 0.35039 Eigenvalues --- 0.35224 0.35436 0.35481 0.35503 0.35537 Eigenvalues --- 0.35626 0.35673 0.35703 0.36030 0.36078 Eigenvalues --- 0.36170 0.40877 0.41302 0.41610 0.41828 Eigenvalues --- 0.41937 0.42895 0.44170 0.44630 0.45232 Eigenvalues --- 0.45718 0.46147 0.46470 0.46837 0.47154 Eigenvalues --- 0.47222 0.48217 0.49376 0.49571 0.51099 Eigenvalues --- 0.51401 0.52883 0.53747 0.55001 0.59419 Eigenvalues --- 0.62114 0.64216 1.25541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.25413172D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.91707564D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 -0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 0.00000 0.00000 -0.00000 -0.00000 2.07131 A72 2.11115 -0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 -0.00000 0.00000 -0.00000 -0.00000 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.12039 D48 -3.10015 0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08110 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12105 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 -0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96327 -0.00000 0.00000 -0.00000 -0.00000 1.96327 D64 -1.21808 -0.00000 0.00000 -0.00000 -0.00000 -1.21808 D65 -2.13021 -0.00000 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0.00000 0.00000 3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D87 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D88 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D89 -3.07698 -0.00000 0.00000 -0.00002 -0.00002 -3.07700 D90 0.06526 -0.00000 0.00000 -0.00002 -0.00002 0.06524 D91 0.06715 -0.00000 0.00000 -0.00003 -0.00003 0.06713 D92 -3.07379 -0.00000 0.00000 -0.00003 -0.00003 -3.07381 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.116154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785101 2.573009 2 9 0 -3.575941 -1.125956 1.748580 3 9 0 -7.051388 -1.125026 -1.411083 4 8 0 -0.882151 0.266444 -1.285302 5 7 0 -2.115591 2.064143 0.705502 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794348 2.768370 -0.415995 8 7 0 -3.442156 3.817346 0.726065 9 7 0 8.661462 1.011299 -1.651982 10 6 0 -1.571930 -0.220245 -0.149370 11 6 0 -0.893977 -1.578996 0.258525 12 6 0 -1.436424 0.809746 1.008314 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549932 -0.934192 15 6 0 0.478253 -1.405636 0.870539 16 6 0 -3.986880 -0.904012 0.469163 17 6 0 -3.548268 -0.266482 -1.777160 18 6 0 2.663828 -0.995032 1.065033 19 6 0 -5.327197 -1.132323 0.191433 20 6 0 -4.886038 -0.481838 -2.108330 21 6 0 -3.098640 2.706278 1.366359 22 6 0 2.423529 -1.376950 2.363745 23 6 0 -5.753537 -0.911337 -1.112613 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620987 3.804830 -0.356634 26 6 0 5.141460 -0.594422 1.261493 27 6 0 4.024930 -0.131258 -0.833888 28 6 0 6.350348 -0.188746 0.714255 29 6 0 5.229257 0.276356 -1.392273 30 6 0 6.403537 0.251197 -0.620688 31 6 0 7.648667 0.670270 -1.189752 32 1 0 -1.535273 -2.019417 1.026503 33 1 0 -0.376972 1.023144 1.163578 34 1 0 -1.864324 0.423982 1.932567 35 1 0 -0.165978 -2.147801 -1.711274 36 1 0 -1.809386 -2.719929 -1.358783 37 1 0 -0.415360 -3.512139 -0.605510 38 1 0 -1.066912 1.224729 -1.353729 39 1 0 -2.850964 0.060756 -2.538579 40 1 0 -6.007416 -1.468687 0.964112 41 1 0 -5.253125 -0.322702 -3.115595 42 1 0 -3.519732 2.338867 2.291389 43 1 0 3.112711 -1.438322 3.192792 44 1 0 -2.623627 4.572576 -1.117850 45 1 0 5.124509 -0.935442 2.290786 46 1 0 3.117013 -0.112187 -1.424317 47 1 0 7.255024 -0.211756 1.311702 48 1 0 5.267190 0.615083 -2.421842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463819 0.000000 3 F 8.794688 4.697042 0.000000 4 O 4.668649 4.289490 6.325463 0.000000 5 N 5.155645 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343472 8.759401 3.148497 4.814868 7 N 6.016601 4.798462 6.617038 2.801327 1.362676 8 N 7.243447 5.049720 6.482360 4.817482 2.198617 9 N 9.385265 12.879662 15.859242 9.579656 11.082016 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743184 2.978669 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157604 7.872740 3.048640 4.335278 16 C 5.267594 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437270 5.686006 19 C 6.570207 2.343426 2.353921 4.888326 4.560271 20 C 7.450214 4.123955 2.364018 4.155528 4.698408 21 C 6.043799 3.880713 6.165816 4.230475 1.347388 22 C 1.724365 6.036146 10.202295 5.190742 5.932496 23 C 7.535925 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188022 5.226922 6.624422 25 C 7.160300 5.445780 6.711467 4.050451 2.100844 26 C 4.724799 8.747163 12.493588 6.596298 7.748671 27 C 4.999353 8.088993 11.135777 4.943823 6.700411 28 C 6.102536 10.023941 13.601478 7.517610 8.760577 29 C 6.319481 9.453198 12.360359 6.112353 7.844976 30 C 6.795677 10.348911 13.548200 7.315955 8.810284 31 C 8.223336 11.741041 14.810931 8.540905 10.043685 32 H 2.778626 2.341793 6.096661 3.316048 4.137061 33 H 3.341910 3.897981 7.469359 2.612435 2.077573 34 H 3.490563 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964132 6.967428 2.554004 5.232807 36 H 4.789702 3.913716 5.479510 3.127872 5.219423 37 H 3.803963 4.607047 7.098177 3.867518 5.975321 38 H 5.274528 4.630904 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964479 2.577775 2.617161 5.859939 5.262515 41 H 8.406661 5.207530 2.604387 4.775194 5.490166 42 H 5.950926 3.507535 6.178951 4.903519 2.135913 43 H 2.456337 6.849918 11.162559 6.238468 6.766759 44 H 8.093215 6.449543 7.221753 4.647962 3.142443 45 H 4.454132 8.719410 12.727617 7.093159 7.995604 46 H 4.932211 7.476004 10.218727 4.019452 6.054146 47 H 6.799630 10.878255 14.591814 8.554924 9.662072 48 H 7.142311 9.930992 12.481866 6.263200 8.147731 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674217 12.650161 0.000000 10 C 3.247228 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586756 2.448054 3.626056 10.444381 1.555467 13 C 4.697324 3.474569 4.468204 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759616 12.967197 2.584976 17 C 5.535670 3.760230 4.791142 12.277047 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878146 5.297678 5.323385 14.271505 3.879441 20 C 6.873240 4.794413 5.348043 13.637172 3.858662 21 C 6.064829 2.209483 1.327574 12.259010 3.632192 22 C 2.321093 6.534609 8.004309 7.793690 4.859774 23 C 7.428951 5.449834 5.575271 14.552650 4.346410 24 C 2.463842 6.714890 8.607161 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695101 4.164698 26 C 3.757856 7.888458 9.665860 4.843251 6.870237 27 C 2.842627 6.515096 8.589662 4.844805 5.639266 28 C 4.895245 8.738310 10.580267 3.518583 7.969274 29 C 4.230823 7.516268 9.603092 3.519604 6.931635 30 C 5.091923 8.578075 10.557880 2.596063 8.003279 31 C 6.489618 9.704187 11.686779 1.164350 9.321739 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957926 2.747693 4.170652 9.466826 2.167435 34 H 4.075263 3.319155 3.931936 11.134905 2.198860 35 H 2.833047 5.338358 7.228896 9.375879 2.851616 36 H 4.089922 5.568707 7.053261 11.119653 2.787020 37 H 3.282589 6.432908 8.040891 10.195356 3.518846 38 H 3.801317 1.947135 4.085216 9.735284 1.947685 39 H 5.317700 3.599024 5.011924 11.585574 2.724557 40 H 7.604725 6.132478 5.880422 15.105305 4.740463 41 H 7.619027 5.367095 5.931101 14.054802 4.728656 42 H 6.418991 3.239036 2.154567 12.872222 4.037363 43 H 3.364248 7.402623 8.756316 7.762803 5.882144 44 H 7.112243 2.106055 2.154156 11.845726 5.001516 45 H 4.120757 8.301533 9.920942 5.643160 7.162971 46 H 2.462676 5.782368 7.942800 5.661710 4.860385 47 H 5.860905 9.682831 11.445798 3.501050 8.947062 48 H 4.858204 7.650189 9.798802 3.502963 7.255030 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511113 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480235 5.950371 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672467 6.174614 5.472462 22 C 3.934287 4.638758 6.242207 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591965 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185483 26 C 6.196922 6.730851 8.383475 6.644477 4.749359 27 C 5.242610 5.839999 7.099705 5.413405 4.136185 28 C 7.390584 7.856035 9.488037 7.724272 5.998895 29 C 6.607682 7.104832 8.370370 6.689974 5.524623 30 C 7.574717 8.026869 9.489839 7.751239 6.330706 31 C 8.951730 9.348253 10.790287 9.061105 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156434 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486651 41 H 5.653771 5.732039 3.432499 5.421965 7.064751 42 H 5.135833 2.885249 3.971676 6.450514 5.658976 43 H 4.968225 5.524526 7.246708 5.806101 3.512021 44 H 6.536661 4.482066 5.098838 7.350341 7.022420 45 H 6.384859 6.909143 8.651803 6.950493 4.881175 46 H 4.590373 5.244182 6.256797 4.654007 3.728595 47 H 8.329751 8.756529 10.470761 8.698835 6.895259 48 H 7.068121 7.532749 8.616786 7.017733 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349848 6.855401 4.591489 5.043049 22 C 6.701227 7.351366 1.374866 8.053107 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850351 1.474339 9.307501 9.221422 25 C 4.972001 4.410592 7.279360 5.656804 5.155038 26 C 9.167891 9.211533 2.517488 10.536942 10.579183 27 C 8.153783 7.632914 2.490905 9.461273 9.008466 28 C 10.364842 10.207634 3.789930 11.727264 11.589187 29 C 9.476043 8.802713 3.773090 10.767136 10.168913 30 C 10.511091 10.032140 4.287210 11.839923 11.410737 31 C 11.858175 11.251395 5.718908 13.173081 12.621013 32 H 2.750478 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132128 4.823938 4.176735 5.126413 35 H 4.571718 3.870864 4.128505 5.593717 5.021161 36 H 3.373487 3.036141 5.372132 4.159165 3.877713 37 H 4.551154 4.660705 4.313692 5.515867 5.606082 38 H 4.047306 2.925770 4.969523 5.108155 4.250591 39 H 3.356723 1.083086 6.671854 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978186 3.405497 1.083817 42 H 3.749000 4.831330 7.131286 4.441385 5.401916 43 H 7.622849 8.392990 2.219315 8.962914 9.643482 44 H 5.862601 4.970526 7.982507 6.447433 5.625536 45 H 9.291754 9.602747 2.749722 10.662279 10.943904 46 H 7.394426 6.676396 2.679860 8.657713 8.040730 47 H 11.294667 11.236333 4.664060 12.665494 12.616456 48 H 9.813428 8.882853 4.639856 11.050958 10.217121 21 22 23 24 25 21 C 0.000000 22 C 6.939876 0.000000 23 C 5.126492 8.897542 0.000000 24 C 7.829240 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711970 7.948393 0.000000 26 C 8.877211 3.035533 11.155168 1.407115 9.067930 27 C 7.977339 3.786963 9.813492 1.406565 7.738784 28 C 9.904028 4.421827 12.262284 2.431996 9.878274 29 C 9.103210 4.971237 11.050366 2.432367 8.668853 30 C 10.013348 5.234326 12.222435 2.813037 9.702580 31 C 11.233149 6.642328 13.495425 4.244750 10.769649 32 H 4.989170 4.227658 4.857716 5.705385 6.083888 33 H 3.206483 3.878615 6.150667 4.666771 3.883867 34 H 2.655749 4.670648 5.116852 6.078345 4.152483 35 H 6.452473 4.889328 5.753960 4.937972 6.579965 36 H 6.207438 5.794685 4.346024 6.429292 6.650976 37 H 7.053862 4.629772 5.959652 5.384817 7.646226 38 H 3.704293 5.724641 5.156100 5.649568 3.172739 39 H 4.723206 7.343027 3.376873 7.483338 4.339570 40 H 5.104225 8.546825 2.165152 10.016716 6.404862 41 H 5.822752 9.490291 2.146821 9.898797 5.619301 42 H 1.080736 7.009628 5.209696 8.222030 3.157344 43 H 7.687291 1.079842 9.870389 2.952233 8.541918 44 H 3.143247 8.543544 6.314243 8.509143 1.081153 45 H 9.040844 2.737799 11.398051 2.167582 9.458949 46 H 7.373327 4.053388 8.911927 2.150086 7.029055 47 H 10.757149 5.080140 13.251014 3.414197 10.791288 48 H 9.418634 5.912398 11.202699 3.414756 8.755736 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751453 4.969835 6.850358 6.206438 7.053709 34 H 7.111154 6.530305 8.327098 7.835512 8.654854 35 H 6.278473 4.732859 7.223821 5.923416 7.078354 36 H 7.726441 6.404372 8.791225 7.649925 8.764958 37 H 6.548055 5.585578 7.652550 6.843493 7.788471 38 H 6.978007 5.294883 7.828806 6.367310 7.569195 39 H 8.874044 7.086660 9.762547 8.163974 9.453061 40 H 11.187056 10.279567 12.426384 11.612948 12.629384 41 H 11.281850 9.556419 12.219913 10.639974 11.934475 42 H 9.202235 8.531753 10.309930 9.714326 10.550348 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625785 8.149233 10.322743 8.955479 10.020538 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370996 3.258470 0.000000 34 H 10.015315 2.626676 1.778357 0.000000 35 H 8.323592 3.063800 4.285345 4.772423 0.000000 36 H 10.048721 2.501088 4.735473 4.551942 1.775492 37 H 9.102879 2.479090 4.868258 4.902487 1.773788 38 H 8.734737 4.050846 2.617917 3.475170 3.509057 39 H 10.603447 4.332202 4.555523 4.593097 3.573697 40 H 13.989384 4.506358 6.160430 4.656749 6.460750 41 H 13.082473 5.818783 6.625669 6.125802 5.584100 42 H 11.816755 4.953045 3.588875 2.556543 6.884705 43 H 6.650395 5.160837 4.728045 5.461430 5.941634 44 H 10.988775 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947516 7.128825 6.743556 46 H 4.604688 5.593550 4.493785 6.030743 3.873512 47 H 2.681454 8.978770 7.732677 9.162541 8.243660 48 H 2.681888 8.068778 6.699128 8.357984 6.136591 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958317 6.157151 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381973 4.737900 43 H 6.825422 5.583466 6.725469 8.406026 9.388538 44 H 7.341775 8.396520 3.699605 4.735681 7.230592 45 H 8.036333 6.761512 7.502167 9.376745 11.223376 46 H 5.574407 4.970691 4.392898 6.073569 9.528897 47 H 9.776807 8.567557 8.855655 10.818037 13.326403 48 H 7.894956 7.254268 6.452393 8.137895 11.955063 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685635 0.000000 44 H 5.904997 4.173174 9.360454 0.000000 45 H 11.717495 9.243592 2.261379 10.099043 0.000000 46 H 8.541894 7.991278 4.803784 7.415920 4.302299 47 H 13.269027 11.115793 4.711871 11.241899 2.453859 48 H 10.584790 10.119090 6.354712 8.923404 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691312 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376002131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1282 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1482 491. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 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 0.000000596 -0.000002611 -0.000001922 2 9 0.000000375 -0.000002373 -0.000000580 3 9 -0.000000072 0.000000569 -0.000000101 4 8 -0.000000225 0.000001270 0.000000502 5 7 -0.000000094 -0.000000986 0.000002532 6 7 0.000000159 -0.000000003 -0.000001236 7 7 -0.000000549 0.000000068 0.000003380 8 7 -0.000000479 -0.000001138 0.000004677 9 7 -0.000000337 0.000002926 -0.000000065 10 6 -0.000000004 -0.000000035 0.000000144 11 6 0.000000222 -0.000000393 -0.000001483 12 6 0.000000021 -0.000001191 0.000001185 13 6 -0.000000023 0.000000096 -0.000000034 14 6 0.000000196 0.000000863 -0.000002553 15 6 0.000000317 -0.000000981 -0.000001478 16 6 0.000000171 -0.000001054 -0.000000298 17 6 -0.000000250 0.000001423 0.000000321 18 6 0.000000274 -0.000000819 -0.000001277 19 6 0.000000148 -0.000000926 -0.000000354 20 6 -0.000000253 0.000001597 0.000000302 21 6 -0.000000112 -0.000002046 0.000003427 22 6 0.000000509 -0.000002284 -0.000001732 23 6 -0.000000007 0.000000435 -0.000000090 24 6 0.000000129 -0.000000022 -0.000001099 25 6 -0.000000464 0.000000012 0.000004599 26 6 0.000000308 -0.000000687 -0.000001260 27 6 -0.000000106 0.000001441 -0.000000670 28 6 0.000000118 0.000000071 -0.000001072 29 6 -0.000000184 0.000002181 -0.000000294 30 6 -0.000000071 0.000001523 -0.000000572 31 6 -0.000000441 0.000002225 -0.000000207 32 1 0.000000414 -0.000001321 -0.000001849 33 1 0.000000005 -0.000001323 0.000001261 34 1 0.000000215 -0.000002352 0.000000812 35 1 0.000000027 0.000001812 -0.000002179 36 1 0.000000150 0.000001213 -0.000002565 37 1 0.000000363 0.000000582 -0.000003611 38 1 -0.000000354 0.000001289 0.000001580 39 1 -0.000000379 0.000002331 0.000000588 40 1 0.000000322 -0.000001848 -0.000000615 41 1 -0.000000417 0.000002638 0.000000511 42 1 -0.000000032 -0.000002942 0.000003158 43 1 0.000000637 -0.000003029 -0.000001921 44 1 -0.000000786 0.000000857 0.000005386 45 1 0.000000430 -0.000001821 -0.000001640 46 1 -0.000000204 0.000001944 -0.000000457 47 1 0.000000191 -0.000000481 -0.000001168 48 1 -0.000000456 0.000003299 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005386 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000030 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 96 DE= 2.23D-11 DEPred=-1.12D-12 R=-2.00D+01 Trust test=-2.00D+01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00241 0.00335 0.00383 0.00529 Eigenvalues --- 0.00731 0.00968 0.01335 0.01450 0.01487 Eigenvalues --- 0.01745 0.01806 0.01894 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02121 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02197 Eigenvalues --- 0.02203 0.02228 0.02235 0.02273 0.02398 Eigenvalues --- 0.02448 0.02570 0.02957 0.03775 0.04650 Eigenvalues --- 0.04779 0.04911 0.05405 0.05514 0.05621 Eigenvalues --- 0.05696 0.05842 0.05940 0.06552 0.07252 Eigenvalues --- 0.07982 0.08206 0.08305 0.09417 0.12646 Eigenvalues --- 0.13818 0.15057 0.15496 0.15972 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16030 Eigenvalues --- 0.16064 0.16085 0.16125 0.16254 0.17063 Eigenvalues --- 0.18119 0.18830 0.19629 0.20227 0.21987 Eigenvalues --- 0.22418 0.22737 0.23046 0.23891 0.24024 Eigenvalues --- 0.24044 0.24412 0.24912 0.24947 0.25036 Eigenvalues --- 0.25165 0.25485 0.25757 0.25933 0.26285 Eigenvalues --- 0.26690 0.28523 0.28737 0.29405 0.30596 Eigenvalues --- 0.31520 0.31828 0.33028 0.34431 0.34477 Eigenvalues --- 0.34560 0.34677 0.34735 0.34850 0.35042 Eigenvalues --- 0.35225 0.35436 0.35469 0.35502 0.35537 Eigenvalues --- 0.35626 0.35673 0.35702 0.36030 0.36078 Eigenvalues --- 0.36215 0.40834 0.41269 0.41634 0.41821 Eigenvalues --- 0.41936 0.42884 0.44199 0.44631 0.45236 Eigenvalues --- 0.45698 0.46147 0.46466 0.46835 0.47147 Eigenvalues --- 0.47223 0.48227 0.49391 0.49564 0.50904 Eigenvalues --- 0.51266 0.52823 0.53744 0.54986 0.59477 Eigenvalues --- 0.62142 0.64132 1.25449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.57209715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.13475822D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 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-0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.690747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785086 2.573026 2 9 0 -3.575947 -1.125937 1.748588 3 9 0 -7.051383 -1.125041 -1.411087 4 8 0 -0.882147 0.266430 -1.285301 5 7 0 -2.115591 2.064149 0.705482 6 7 0 1.549895 -1.023391 0.242615 7 7 0 -1.794345 2.768363 -0.416021 8 7 0 -3.442153 3.817355 0.726027 9 7 0 8.661451 1.011320 -1.651982 10 6 0 -1.571929 -0.220248 -0.149366 11 6 0 -0.893978 -1.578995 0.258543 12 6 0 -1.436426 0.809755 1.008308 13 6 0 -3.058002 -0.467623 -0.480731 14 6 0 -0.817067 -2.549943 -0.934164 15 6 0 0.478253 -1.405631 0.870555 16 6 0 -3.986881 -0.904007 0.469166 17 6 0 -3.548262 -0.266502 -1.777162 18 6 0 2.663829 -0.995030 1.065040 19 6 0 -5.327198 -1.132320 0.191435 20 6 0 -4.886031 -0.481861 -2.108334 21 6 0 -3.098639 2.706292 1.366332 22 6 0 2.423533 -1.376942 2.363754 23 6 0 -5.753533 -0.911349 -1.112615 24 6 0 3.958285 -0.571921 0.500206 25 6 0 -2.620981 3.804827 -0.356670 26 6 0 5.141481 -0.594525 1.261460 27 6 0 4.024906 -0.131154 -0.833852 28 6 0 6.350366 -0.188842 0.714221 29 6 0 5.229231 0.276466 -1.392237 30 6 0 6.403531 0.251208 -0.620687 31 6 0 7.648659 0.670286 -1.189752 32 1 0 -1.535275 -2.019408 1.026525 33 1 0 -0.376974 1.023153 1.163573 34 1 0 -1.864327 0.424000 1.932564 35 1 0 -0.165980 -2.147821 -1.711250 36 1 0 -1.809389 -2.719944 -1.358753 37 1 0 -0.415363 -3.512147 -0.605472 38 1 0 -1.066908 1.224715 -1.353738 39 1 0 -2.850955 0.060727 -2.538582 40 1 0 -6.007420 -1.468675 0.964115 41 1 0 -5.253114 -0.322737 -3.115602 42 1 0 -3.519735 2.338890 2.291365 43 1 0 3.112717 -1.438303 3.192801 44 1 0 -2.623618 4.572566 -1.117894 45 1 0 5.124547 -0.935636 2.290723 46 1 0 3.116973 -0.112007 -1.424254 47 1 0 7.255059 -0.211933 1.311640 48 1 0 5.267146 0.615275 -2.421780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794694 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155653 3.660240 6.246026 2.952354 0.000000 6 N 2.575441 5.343476 8.759397 3.148491 4.814866 7 N 6.016607 4.798460 6.617039 2.801325 1.362676 8 N 7.243456 5.049719 6.482367 4.817482 2.198617 9 N 9.385263 12.879661 15.859232 9.579645 11.082000 10 C 3.912037 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101363 6.395887 2.406074 3.868409 12 C 3.743192 2.978669 6.412851 2.421378 1.458243 13 C 5.064398 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412838 2.838925 5.066009 15 C 1.767061 4.157609 7.872740 3.048638 4.335280 16 C 5.267603 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762989 3.694320 18 C 2.553012 6.278470 10.026637 4.437266 5.686010 19 C 6.570216 2.343426 2.353921 4.888326 4.560271 20 C 7.450217 4.123955 2.364019 4.155527 4.698411 21 C 6.043809 3.880712 6.165821 4.230475 1.347388 22 C 1.724365 6.036158 10.202299 5.190742 5.932505 23 C 7.535931 3.602001 1.348764 5.014717 5.039215 24 C 3.998642 7.657026 11.188019 5.226916 6.624422 25 C 7.160306 5.445779 6.711472 4.050451 2.100844 26 C 4.724799 8.747185 12.493594 6.596312 7.748726 27 C 4.999351 8.088978 11.135762 4.943789 6.700344 28 C 6.102535 10.023959 13.601481 7.517620 8.760621 29 C 6.319480 9.453184 12.360342 6.112322 7.844912 30 C 6.795675 10.348912 13.548192 7.315945 8.810274 31 C 8.223334 11.741041 14.810922 8.540894 10.043672 32 H 2.778627 2.341796 6.096663 3.316048 4.137060 33 H 3.341916 3.897982 7.469361 2.612435 2.077573 34 H 3.490574 2.316418 6.362788 3.368110 2.063723 35 H 4.398457 4.964132 6.967421 2.554004 5.232807 36 H 4.789700 3.913713 5.479503 3.127875 5.219422 37 H 3.803958 4.607048 7.098172 3.867519 5.975321 38 H 5.274530 4.630904 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342910 3.883093 40 H 6.964490 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775193 5.490169 42 H 5.950938 3.507534 6.178957 4.903519 2.135913 43 H 2.456338 6.849931 11.162564 6.238466 6.766766 44 H 8.093220 6.449542 7.221758 4.647962 3.142443 45 H 4.454131 8.719445 12.727629 7.093186 7.995705 46 H 4.932209 7.475972 10.218702 4.019389 6.054020 47 H 6.799630 10.878282 14.591823 8.554944 9.662146 48 H 7.142309 9.930967 12.481841 6.263153 8.147627 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674197 12.650138 0.000000 10 C 3.247225 3.008716 4.535006 10.416174 0.000000 11 C 2.506285 4.490571 5.986011 10.082959 1.572323 12 C 3.586756 2.448054 3.626056 10.444371 1.555467 13 C 4.697321 3.474568 4.468206 11.870328 1.542534 14 C 3.052487 5.432120 7.084475 10.150871 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367731 4.759618 12.967192 2.584977 17 C 5.535664 3.760231 4.791148 12.277035 2.560811 18 C 1.384932 6.019301 7.781837 6.883250 4.474004 19 C 6.878146 5.297677 5.323388 14.271499 3.879441 20 C 6.873235 4.794414 5.348050 13.637160 3.858662 21 C 6.064828 2.209483 1.327574 12.258992 3.632192 22 C 2.321094 6.534616 8.004320 7.793687 4.859777 23 C 7.428948 5.449834 5.575278 14.552640 4.346410 24 C 2.463842 6.714888 8.607160 5.409098 5.579326 25 C 6.408357 1.327067 1.358938 11.695076 4.164699 26 C 3.757853 7.888513 9.665926 4.843251 6.870253 27 C 2.842630 6.515019 8.589581 4.844805 5.639239 28 C 4.895243 8.738354 10.580320 3.518583 7.969286 29 C 4.230825 7.516194 9.603011 3.519604 6.931611 30 C 5.091923 8.578062 10.557866 2.596063 8.003273 31 C 6.489617 9.704170 11.686759 1.164350 9.321732 32 H 3.335391 5.007076 6.147705 10.969637 2.149660 33 H 2.957926 2.747693 4.170651 9.466817 2.167434 34 H 4.075265 3.319155 3.931936 11.134897 2.198860 35 H 2.833047 5.338358 7.228897 9.375885 2.851616 36 H 4.089922 5.568706 7.053261 11.119659 2.787020 37 H 3.282590 6.432907 8.040892 10.195367 3.518846 38 H 3.801312 1.947133 4.085216 9.735269 1.947684 39 H 5.317692 3.599026 5.011929 11.585559 2.724556 40 H 7.604726 6.132477 5.880425 15.105301 4.740463 41 H 7.619020 5.367097 5.931109 14.054787 4.728656 42 H 6.418992 3.239036 2.154567 12.872207 4.037363 43 H 3.364248 7.402627 8.756325 7.762798 5.882146 44 H 7.112238 2.106055 2.154156 11.845696 5.001516 45 H 4.120751 8.301635 9.921065 5.643160 7.163002 46 H 2.462682 5.782224 7.942652 5.661710 4.860335 47 H 5.860902 9.682907 11.445892 3.501049 8.947085 48 H 4.858208 7.650067 9.798668 3.502963 7.254992 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900120 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511116 17 C 3.593321 3.657461 1.400548 3.658439 4.951852 18 C 3.694515 4.480240 5.950371 4.304789 2.232299 19 C 4.456171 4.424595 2.458227 4.859826 5.851424 20 C 4.768888 4.825091 2.447648 4.712972 6.205052 21 C 4.944837 2.547153 3.672469 6.174614 5.472464 22 C 3.934288 4.638767 6.242211 4.770082 2.452465 23 C 5.093241 5.108613 2.803936 5.204376 6.558387 24 C 4.961557 5.591967 7.085295 5.364138 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196918 6.730894 8.383487 6.644450 4.749357 27 C 5.242613 5.839949 7.099683 5.413438 4.136187 28 C 7.390581 7.856068 9.488046 7.724252 5.998893 29 C 6.607685 7.104787 8.370349 6.690003 5.524624 30 C 7.574717 8.026863 9.489833 7.751242 6.330706 31 C 8.951730 9.348245 10.790280 9.061110 7.743966 32 H 1.093170 2.830947 2.645479 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836168 4.261364 3.156437 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722979 38 H 3.238849 2.426519 2.755105 3.806114 3.775409 39 H 3.787130 3.891319 2.134659 3.677833 4.985584 40 H 5.163070 5.107562 3.433475 5.631373 6.486654 41 H 5.653770 5.732040 3.432499 5.421959 7.064749 42 H 5.135833 2.885250 3.971678 6.450514 5.658979 43 H 4.968226 5.524534 7.246712 5.806099 3.512022 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384850 6.909221 8.651827 6.950443 4.881170 46 H 4.590380 5.244086 6.256758 4.654073 3.728599 47 H 8.329747 8.756584 10.470779 8.698802 6.895257 48 H 7.068126 7.532676 8.616753 7.017782 6.152807 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824675 4.349852 6.855406 4.591492 5.043054 22 C 6.701235 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850345 1.474339 9.307501 9.221416 25 C 4.972002 4.410597 7.279361 5.656806 5.155043 26 C 9.167906 9.211539 2.517488 10.536954 10.579187 27 C 8.153766 7.632891 2.490905 9.461258 9.008446 28 C 10.364854 10.207637 3.789930 11.727274 11.589188 29 C 9.476026 8.802691 3.773090 10.767121 10.168893 30 C 10.511088 10.032130 4.287209 11.839920 11.410727 31 C 11.858170 11.251384 5.718907 13.173075 12.621001 32 H 2.750481 3.871106 4.322418 3.982836 4.839314 33 H 4.150612 4.513114 3.650924 5.485967 5.770792 34 H 2.900064 4.132130 4.823945 4.176737 5.126415 35 H 4.571715 3.870858 4.128502 5.593713 5.021153 36 H 3.373483 3.036136 5.372130 4.159160 3.877707 37 H 4.551152 4.660700 4.313689 5.515864 5.606077 38 H 4.047305 2.925770 4.969522 5.108154 4.250590 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873923 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978181 3.405497 1.083817 42 H 3.749002 4.831334 7.131294 4.441388 5.401921 43 H 7.622857 8.392990 2.219315 8.962923 9.643484 44 H 5.862602 4.970530 7.982507 6.447434 5.625541 45 H 9.291781 9.602762 2.749720 10.662301 10.943915 46 H 7.394393 6.676359 2.679861 8.657685 8.040698 47 H 11.294687 11.236343 4.664059 12.665510 12.616463 48 H 9.813400 8.882819 4.639856 11.050933 10.217092 21 22 23 24 25 21 C 0.000000 22 C 6.939887 0.000000 23 C 5.126496 8.897546 0.000000 24 C 7.829242 2.544864 9.850675 0.000000 25 C 2.098493 7.726484 5.711974 7.948390 0.000000 26 C 8.877273 3.035534 11.155175 1.407115 9.067991 27 C 7.977268 3.786961 9.813475 1.406565 7.738700 28 C 9.904077 4.421827 12.262288 2.431996 9.878323 29 C 9.103141 4.971235 11.050348 2.432367 8.668769 30 C 10.013338 5.234324 12.222428 2.813036 9.702564 31 C 11.233134 6.642325 13.495416 4.244749 10.769627 32 H 4.989170 4.227659 4.857718 5.705385 6.083888 33 H 3.206483 3.878624 6.150668 4.666774 3.883867 34 H 2.655749 4.670660 5.116854 6.078348 4.152483 35 H 6.452473 4.889324 5.753953 4.937971 6.579965 36 H 6.207438 5.794682 4.346018 6.429291 6.650976 37 H 7.053862 4.629767 5.959648 5.384817 7.646226 38 H 3.704292 5.724643 5.156100 5.649563 3.172738 39 H 4.723210 7.343025 3.376873 7.483329 4.339575 40 H 5.104227 8.546834 2.165152 10.016718 6.404863 41 H 5.822758 9.490290 2.146821 9.898789 5.619307 42 H 1.080736 7.009642 5.209701 8.222034 3.157343 43 H 7.687301 1.079842 9.870394 2.952232 8.541923 44 H 3.143247 8.543550 6.314247 8.509138 1.081153 45 H 9.040959 2.737802 11.398067 2.167581 9.459064 46 H 7.373196 4.053384 8.911899 2.150086 7.028901 47 H 10.757235 5.080141 13.251025 3.414197 10.791376 48 H 9.418520 5.912394 11.202672 3.414756 8.755597 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831145 6.159717 8.101347 7.541882 8.419836 33 H 5.751504 4.969776 6.850398 6.206387 7.053703 34 H 7.111197 6.530263 8.327132 7.835474 8.654851 35 H 6.278445 4.732895 7.223799 5.923448 7.078357 36 H 7.726416 6.404401 8.791206 7.649952 8.764961 37 H 6.548013 5.585630 7.652518 6.843540 7.788478 38 H 6.978036 5.294831 7.828828 6.367262 7.569184 39 H 8.874047 7.086634 9.762547 8.163949 9.453048 40 H 11.187070 10.279553 12.426395 11.612934 12.629383 41 H 11.281851 9.556399 12.219911 10.639953 11.934463 42 H 9.202297 8.531688 10.309980 9.714264 10.550340 43 H 2.925392 4.330665 4.264608 5.333164 5.312871 44 H 9.625846 8.149143 10.322793 8.955388 10.020518 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877346 2.147923 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370987 3.258468 0.000000 34 H 10.015309 2.626675 1.778357 0.000000 35 H 8.323597 3.063800 4.285347 4.772424 0.000000 36 H 10.048725 2.501088 4.735474 4.551941 1.775492 37 H 9.102889 2.479090 4.868259 4.902487 1.773788 38 H 8.734723 4.050845 2.617917 3.475170 3.509058 39 H 10.603433 4.332201 4.555524 4.593098 3.573689 40 H 13.989381 4.506361 6.160432 4.656751 6.460746 41 H 13.082459 5.818784 6.625670 6.125804 5.584091 42 H 11.816743 4.953045 3.588875 2.556544 6.884706 43 H 6.650390 5.160839 4.728052 5.461441 5.941631 44 H 10.988750 7.016918 4.780255 5.205038 7.180227 45 H 4.589536 6.864836 5.947609 7.128902 6.743504 46 H 4.604688 5.593559 4.493673 6.030662 3.873588 47 H 2.681454 8.978765 7.732741 9.162596 8.243624 48 H 2.681887 8.068785 6.699046 8.357920 6.136645 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195150 4.736502 2.437529 0.000000 40 H 4.958311 6.157149 6.085676 4.956938 0.000000 41 H 4.548886 6.314818 4.798239 2.500073 4.304213 42 H 6.468418 7.229344 4.532606 5.381977 4.737903 43 H 6.825421 5.583463 6.725469 8.406023 9.388549 44 H 7.341776 8.396520 3.699605 4.735686 7.230593 45 H 8.036286 6.761432 7.502221 9.376756 11.223400 46 H 5.574465 4.970790 4.392796 6.073527 9.528872 47 H 9.776775 8.567503 8.855695 10.818044 13.326422 48 H 7.895003 7.254344 6.452315 8.137858 11.955040 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536962 7.685648 0.000000 44 H 5.905004 4.173174 9.360458 0.000000 45 H 11.717502 9.243707 2.261388 10.099160 0.000000 46 H 8.541863 7.991158 4.803777 7.415758 4.302298 47 H 13.269030 11.115878 4.711873 11.241990 2.453861 48 H 10.584760 10.118985 6.354705 8.923252 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691307 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377506399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3508. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3259 508. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3508. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3465 3190. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000562 -0.000002834 -0.000002008 2 9 0.000000417 -0.000002352 -0.000000629 3 9 -0.000000129 0.000000559 -0.000000125 4 8 -0.000000186 0.000001209 0.000000507 5 7 -0.000000432 -0.000001068 0.000002809 6 7 0.000000080 -0.000000114 -0.000001091 7 7 -0.000000294 0.000000450 0.000003282 8 7 -0.000000267 -0.000001446 0.000004731 9 7 -0.000000480 0.000002877 -0.000000007 10 6 -0.000000047 -0.000000202 0.000000068 11 6 0.000000213 -0.000000280 -0.000001458 12 6 0.000000084 -0.000001480 0.000001099 13 6 -0.000000035 0.000000122 -0.000000001 14 6 0.000000209 0.000000872 -0.000002525 15 6 0.000000390 -0.000000789 -0.000001499 16 6 0.000000236 -0.000001037 -0.000000217 17 6 -0.000000197 0.000001451 0.000000338 18 6 0.000000320 -0.000000884 -0.000001483 19 6 0.000000079 -0.000000931 -0.000000430 20 6 -0.000000304 0.000001606 0.000000262 21 6 -0.000000166 -0.000001780 0.000003501 22 6 0.000000457 -0.000002121 -0.000001672 23 6 0.000000054 0.000000424 0.000000041 24 6 0.000000155 -0.000000038 -0.000001060 25 6 -0.000000696 0.000000025 0.000004435 26 6 0.000000255 -0.000000654 -0.000001328 27 6 -0.000000119 0.000001416 -0.000000626 28 6 0.000000003 0.000000072 -0.000001039 29 6 -0.000000205 0.000002141 -0.000000297 30 6 -0.000000121 0.000001513 -0.000000565 31 6 -0.000000153 0.000002311 -0.000000328 32 1 0.000000409 -0.000001326 -0.000001810 33 1 0.000000058 -0.000001297 0.000001256 34 1 0.000000149 -0.000002349 0.000000842 35 1 0.000000020 0.000001800 -0.000002171 36 1 0.000000160 0.000001197 -0.000002578 37 1 0.000000371 0.000000573 -0.000003635 38 1 -0.000000365 0.000001376 0.000001553 39 1 -0.000000375 0.000002345 0.000000566 40 1 0.000000341 -0.000001848 -0.000000613 41 1 -0.000000408 0.000002646 0.000000498 42 1 0.000000039 -0.000002931 0.000003076 43 1 0.000000656 -0.000003024 -0.000001848 44 1 -0.000000778 0.000000844 0.000005404 45 1 0.000000461 -0.000001782 -0.000001597 46 1 -0.000000201 0.000001914 -0.000000476 47 1 0.000000219 -0.000000452 -0.000001139 48 1 -0.000000441 0.000003278 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005404 RMS 0.000001478 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 0.000000050 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 97 DE= 1.64D-11 DEPred=-1.69D-11 R=-9.68D-01 Trust test=-9.68D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00096 0.00240 0.00338 0.00351 0.00527 Eigenvalues --- 0.00730 0.00969 0.01340 0.01458 0.01493 Eigenvalues --- 0.01744 0.01807 0.01903 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02121 0.02130 Eigenvalues --- 0.02143 0.02151 0.02162 0.02189 0.02200 Eigenvalues --- 0.02206 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02553 0.02961 0.03775 0.04475 Eigenvalues --- 0.04792 0.04921 0.05376 0.05513 0.05572 Eigenvalues --- 0.05622 0.05842 0.05939 0.06556 0.07229 Eigenvalues --- 0.07975 0.08255 0.08304 0.09416 0.12636 Eigenvalues --- 0.13794 0.15034 0.15465 0.15972 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16030 Eigenvalues --- 0.16066 0.16086 0.16125 0.16253 0.17062 Eigenvalues --- 0.18119 0.18806 0.19618 0.20102 0.21985 Eigenvalues --- 0.22416 0.22734 0.23097 0.23891 0.24027 Eigenvalues --- 0.24090 0.24409 0.24909 0.24949 0.25028 Eigenvalues --- 0.25165 0.25480 0.25758 0.25929 0.26297 Eigenvalues --- 0.26746 0.28534 0.28673 0.29396 0.30655 Eigenvalues --- 0.31526 0.31826 0.32838 0.34431 0.34457 Eigenvalues --- 0.34560 0.34668 0.34743 0.34837 0.35039 Eigenvalues --- 0.35221 0.35436 0.35477 0.35504 0.35537 Eigenvalues --- 0.35624 0.35671 0.35704 0.36029 0.36083 Eigenvalues --- 0.36172 0.40855 0.41296 0.41660 0.41781 Eigenvalues --- 0.41940 0.42871 0.44170 0.44591 0.45191 Eigenvalues --- 0.45700 0.46149 0.46482 0.46831 0.47150 Eigenvalues --- 0.47228 0.48207 0.49389 0.49557 0.51093 Eigenvalues --- 0.51406 0.52899 0.53729 0.54986 0.59440 Eigenvalues --- 0.62084 0.64119 1.25512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.82625101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41937 0.58063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 0.00000 -0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 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3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.076049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785100 2.573015 2 9 0 -3.575943 -1.125947 1.748584 3 9 0 -7.051387 -1.125029 -1.411081 4 8 0 -0.882149 0.266435 -1.285304 5 7 0 -2.115589 2.064145 0.705491 6 7 0 1.549895 -1.023392 0.242609 7 7 0 -1.794344 2.768365 -0.416009 8 7 0 -3.442150 3.817351 0.726046 9 7 0 8.661455 1.011315 -1.651980 10 6 0 -1.571929 -0.220248 -0.149369 11 6 0 -0.893978 -1.578997 0.258532 12 6 0 -1.436423 0.809749 1.008310 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817067 -2.549939 -0.934180 15 6 0 0.478253 -1.405637 0.870545 16 6 0 -3.986880 -0.904009 0.469165 17 6 0 -3.548266 -0.266491 -1.777161 18 6 0 2.663828 -0.995033 1.065036 19 6 0 -5.327197 -1.132320 0.191436 20 6 0 -4.886037 -0.481847 -2.108330 21 6 0 -3.098635 2.706285 1.366345 22 6 0 2.423530 -1.376951 2.363748 23 6 0 -5.753536 -0.911340 -1.112611 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620980 3.804828 -0.356652 26 6 0 5.141468 -0.594465 1.261480 27 6 0 4.024919 -0.131212 -0.833872 28 6 0 6.350354 -0.188784 0.714242 29 6 0 5.229245 0.276406 -1.392256 30 6 0 6.403533 0.251206 -0.620686 31 6 0 7.648661 0.670282 -1.189750 32 1 0 -1.535274 -2.019414 1.026512 33 1 0 -0.376971 1.023145 1.163574 34 1 0 -1.864324 0.423989 1.932564 35 1 0 -0.165979 -2.147813 -1.711264 36 1 0 -1.809389 -2.719936 -1.358771 37 1 0 -0.415363 -3.512145 -0.605494 38 1 0 -1.066909 1.224721 -1.353734 39 1 0 -2.850961 0.060742 -2.538581 40 1 0 -6.007418 -1.468679 0.964117 41 1 0 -5.253123 -0.322716 -3.115596 42 1 0 -3.519729 2.338879 2.291377 43 1 0 3.112713 -1.438319 3.192795 44 1 0 -2.623618 4.572571 -1.117872 45 1 0 5.124524 -0.935525 2.290760 46 1 0 3.116995 -0.112109 -1.424289 47 1 0 7.255038 -0.211828 1.311677 48 1 0 5.267170 0.615169 -2.421814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155651 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759399 3.148494 4.814864 7 N 6.016606 4.798461 6.617038 2.801326 1.362676 8 N 7.243453 5.049721 6.482363 4.817482 2.198617 9 N 9.385264 12.879659 15.859237 9.579649 11.082003 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743190 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267598 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686006 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043805 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190743 5.932500 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624418 25 C 7.160305 5.445780 6.711470 4.050451 2.100844 26 C 4.724800 8.747171 12.493590 6.596304 7.748690 27 C 4.999352 8.088985 11.135771 4.943807 6.700378 28 C 6.102536 10.023947 13.601479 7.517614 8.760591 29 C 6.319481 9.453190 12.360352 6.112338 7.844943 30 C 6.795676 10.348909 13.548196 7.315950 8.810274 31 C 8.223335 11.741038 14.810927 8.540899 10.043673 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341915 3.897981 7.469360 2.612435 2.077573 34 H 3.490570 2.316417 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913716 5.479508 3.127872 5.219422 37 H 3.803959 4.607047 7.098176 3.867519 5.975321 38 H 5.274531 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950934 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238468 6.766763 44 H 8.093220 6.449543 7.221756 4.647962 3.142443 45 H 4.454132 8.719423 12.727622 7.093171 7.995644 46 H 4.932210 7.475988 10.218717 4.019424 6.054087 47 H 6.799630 10.878264 14.591818 8.554932 9.662099 48 H 7.142310 9.930979 12.481855 6.263178 8.147680 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674201 12.650142 0.000000 10 C 3.247226 3.008717 4.535006 10.416176 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444372 1.555467 13 C 4.697322 3.474569 4.468205 11.870332 1.542534 14 C 3.052489 5.432120 7.084475 10.150869 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967193 2.584977 17 C 5.535668 3.760230 4.791144 12.277041 2.560811 18 C 1.384932 6.019298 7.781832 6.883250 4.474003 19 C 6.878146 5.297678 5.323387 14.271501 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064826 2.209483 1.327574 12.258994 3.632192 22 C 2.321093 6.534612 8.004314 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552645 4.346410 24 C 2.463842 6.714885 8.607156 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695082 4.164699 26 C 3.757855 7.888478 9.665883 4.843251 6.870243 27 C 2.842628 6.515058 8.589622 4.844805 5.639253 28 C 4.895244 8.738324 10.580283 3.518583 7.969278 29 C 4.230824 7.516230 9.603050 3.519604 6.931623 30 C 5.091923 8.578063 10.557866 2.596063 8.003274 31 C 6.489617 9.704173 11.686762 1.164350 9.321734 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957923 2.747693 4.170651 9.466817 2.167435 34 H 4.075262 3.319155 3.931936 11.134897 2.198860 35 H 2.833048 5.338358 7.228897 9.375883 2.851616 36 H 4.089923 5.568706 7.053261 11.119657 2.787020 37 H 3.282592 6.432908 8.040892 10.195364 3.518846 38 H 3.801314 1.947134 4.085216 9.735273 1.947685 39 H 5.317697 3.599024 5.011926 11.585568 2.724557 40 H 7.604724 6.132478 5.880424 15.105302 4.740463 41 H 7.619025 5.367095 5.931104 14.054796 4.728656 42 H 6.418988 3.239036 2.154567 12.872208 4.037363 43 H 3.364248 7.402626 8.756320 7.762801 5.882145 44 H 7.112238 2.106055 2.154156 11.845704 5.001516 45 H 4.120754 8.301574 9.920991 5.643160 7.162984 46 H 2.462678 5.782301 7.942731 5.661710 4.860362 47 H 5.860904 9.682859 11.445832 3.501049 8.947070 48 H 4.858205 7.650129 9.798736 3.502963 7.255012 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694515 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638762 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803935 5.204380 6.558386 24 C 4.961558 5.591963 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730867 8.383480 6.644467 4.749358 27 C 5.242611 5.839974 7.099695 5.413421 4.136186 28 C 7.390583 7.856045 9.488040 7.724265 5.998894 29 C 6.607683 7.104808 8.370360 6.689988 5.524623 30 C 7.574717 8.026862 9.489835 7.751242 6.330706 31 C 8.951730 9.348245 10.790283 9.061109 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213938 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384855 6.909174 8.651813 6.950473 4.881173 46 H 4.590376 5.244137 6.256779 4.654037 3.728597 47 H 8.329749 8.756549 10.470768 8.698822 6.895258 48 H 7.068123 7.532713 8.616771 7.017756 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221419 25 C 4.972003 4.410594 7.279358 5.656805 5.155040 26 C 9.167896 9.211536 2.517488 10.536946 10.579185 27 C 8.153775 7.632904 2.490905 9.461266 9.008458 28 C 10.364846 10.207635 3.789930 11.727267 11.589188 29 C 9.476034 8.802703 3.773090 10.767129 10.168905 30 C 10.511089 10.032136 4.287209 11.839921 11.410733 31 C 11.858171 11.251390 5.718907 13.173077 12.621008 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571718 3.870863 4.128504 5.593717 5.021160 36 H 3.373486 3.036139 5.372131 4.159164 3.877712 37 H 4.551153 4.660703 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131287 4.441386 5.401918 43 H 7.622852 8.392991 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291765 9.602754 2.749721 10.662287 10.943909 46 H 7.394411 6.676380 2.679860 8.657700 8.040717 47 H 11.294674 11.236338 4.664059 12.665500 12.616459 48 H 9.813414 8.882838 4.639856 11.050946 10.217109 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829237 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711972 7.948387 0.000000 26 C 8.877232 3.035534 11.155171 1.407115 9.067951 27 C 7.977303 3.786962 9.813484 1.406565 7.738742 28 C 9.904043 4.421827 12.262285 2.431996 9.878289 29 C 9.103174 4.971236 11.050358 2.432367 8.668810 30 C 10.013337 5.234325 12.222432 2.813037 9.702566 31 C 11.233135 6.642327 13.495421 4.244750 10.769632 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666769 3.883867 34 H 2.655749 4.670653 5.116851 6.078344 4.152483 35 H 6.452473 4.889326 5.753959 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384819 7.646226 38 H 3.704292 5.724643 5.156101 5.649564 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339572 40 H 5.104226 8.546828 2.165152 10.016716 6.404863 41 H 5.822754 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009634 5.209698 8.222028 3.157343 43 H 7.687296 1.079842 9.870391 2.952233 8.541921 44 H 3.143247 8.543547 6.314245 8.509137 1.081153 45 H 9.040889 2.737801 11.398058 2.167582 9.458994 46 H 7.373266 4.053386 8.911915 2.150086 7.028983 47 H 10.757180 5.080141 13.251018 3.414197 10.791320 48 H 9.418578 5.912396 11.202687 3.414756 8.755668 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751471 4.969805 6.850371 6.206411 7.053702 34 H 7.111170 6.530283 8.327109 7.835492 8.654849 35 H 6.278462 4.732876 7.223813 5.923432 7.078357 36 H 7.726432 6.404386 8.791218 7.649938 8.764961 37 H 6.548040 5.585604 7.652540 6.843516 7.788478 38 H 6.978017 5.294857 7.828813 6.367286 7.569187 39 H 8.874046 7.086650 9.762547 8.163963 9.453056 40 H 11.187061 10.279560 12.426387 11.612941 12.629382 41 H 11.281851 9.556411 12.219913 10.639966 11.934471 42 H 9.202257 8.531720 10.309946 9.714293 10.550338 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625806 8.149189 10.322758 8.955433 10.020522 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370987 3.258469 0.000000 34 H 10.015309 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285345 4.772423 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102887 2.479090 4.868258 4.902487 1.773788 38 H 8.734727 4.050846 2.617917 3.475169 3.509057 39 H 10.603441 4.332201 4.555524 4.593097 3.573695 40 H 13.989381 4.506359 6.160430 4.656748 6.460750 41 H 13.082468 5.818784 6.625670 6.125802 5.584099 42 H 11.816743 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728049 5.461435 5.941632 44 H 10.988756 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864842 5.947553 7.128856 6.743535 46 H 4.604688 5.593554 4.493733 6.030705 3.873546 47 H 2.681454 8.978768 7.732700 9.162561 8.243646 48 H 2.681888 8.068781 6.699088 8.357952 6.136616 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736506 2.437530 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500074 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737901 43 H 6.825422 5.583464 6.725470 8.406026 9.388542 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036314 6.761480 7.502189 9.376750 11.223385 46 H 5.574433 4.970737 4.392851 6.073551 9.528886 47 H 9.776795 8.567537 8.855669 10.818040 13.326410 48 H 7.894977 7.254304 6.452356 8.137879 11.955052 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685641 0.000000 44 H 5.905000 4.173174 9.360457 0.000000 45 H 11.717499 9.243638 2.261383 10.099089 0.000000 46 H 8.541882 7.991222 4.803781 7.415845 4.302299 47 H 13.269029 11.115823 4.711872 11.241932 2.453860 48 H 10.584778 10.119039 6.354709 8.923331 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377451526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2304 2170. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000623 -0.000002682 -0.000001940 2 9 0.000000406 -0.000002378 -0.000000547 3 9 -0.000000031 0.000000574 -0.000000093 4 8 -0.000000231 0.000001260 0.000000517 5 7 -0.000000054 -0.000001109 0.000002505 6 7 0.000000212 -0.000000059 -0.000001251 7 7 -0.000000493 0.000000162 0.000003463 8 7 -0.000000413 -0.000001144 0.000004588 9 7 -0.000000359 0.000002921 -0.000000061 10 6 0.000000019 -0.000000043 0.000000097 11 6 0.000000232 -0.000000411 -0.000001473 12 6 -0.000000001 -0.000001239 0.000001183 13 6 0.000000012 0.000000093 0.000000046 14 6 0.000000186 0.000000882 -0.000002512 15 6 0.000000228 -0.000000893 -0.000001445 16 6 0.000000132 -0.000001044 -0.000000364 17 6 -0.000000258 0.000001426 0.000000297 18 6 0.000000296 -0.000000826 -0.000001275 19 6 0.000000159 -0.000000925 -0.000000367 20 6 -0.000000252 0.000001601 0.000000301 21 6 -0.000000147 -0.000001919 0.000003451 22 6 0.000000516 -0.000002210 -0.000001779 23 6 -0.000000061 0.000000422 -0.000000069 24 6 0.000000094 -0.000000033 -0.000001110 25 6 -0.000000602 0.000000019 0.000004604 26 6 0.000000251 -0.000000696 -0.000001278 27 6 -0.000000103 0.000001424 -0.000000607 28 6 0.000000140 0.000000056 -0.000001026 29 6 -0.000000282 0.000002180 -0.000000344 30 6 -0.000000128 0.000001495 -0.000000524 31 6 -0.000000275 0.000002276 -0.000000269 32 1 0.000000404 -0.000001321 -0.000001856 33 1 0.000000007 -0.000001326 0.000001249 34 1 0.000000213 -0.000002336 0.000000825 35 1 0.000000038 0.000001810 -0.000002199 36 1 0.000000150 0.000001206 -0.000002573 37 1 0.000000372 0.000000575 -0.000003620 38 1 -0.000000367 0.000001292 0.000001564 39 1 -0.000000382 0.000002339 0.000000573 40 1 0.000000324 -0.000001845 -0.000000622 41 1 -0.000000406 0.000002641 0.000000511 42 1 -0.000000018 -0.000002965 0.000003176 43 1 0.000000623 -0.000003039 -0.000001902 44 1 -0.000000778 0.000000832 0.000005406 45 1 0.000000440 -0.000001807 -0.000001628 46 1 -0.000000195 0.000001937 -0.000000461 47 1 0.000000197 -0.000000469 -0.000001168 48 1 -0.000000437 0.000003296 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005406 RMS 0.000001477 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 0.000000019 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 98 DE= -6.64D-11 DEPred=-2.08D-11 R= 3.20D+00 Trust test= 3.20D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00241 0.00338 0.00386 0.00530 Eigenvalues --- 0.00730 0.00968 0.01336 0.01452 0.01488 Eigenvalues --- 0.01745 0.01807 0.01900 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02121 0.02130 Eigenvalues --- 0.02142 0.02152 0.02162 0.02189 0.02198 Eigenvalues --- 0.02205 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02573 0.02957 0.03775 0.04609 Eigenvalues --- 0.04781 0.04914 0.05395 0.05514 0.05621 Eigenvalues --- 0.05655 0.05846 0.05927 0.06552 0.07244 Eigenvalues --- 0.07992 0.08230 0.08305 0.09416 0.12644 Eigenvalues --- 0.13806 0.15067 0.15512 0.15972 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16030 Eigenvalues --- 0.16066 0.16086 0.16124 0.16255 0.17064 Eigenvalues --- 0.18118 0.18838 0.19655 0.20258 0.21990 Eigenvalues --- 0.22419 0.22739 0.23068 0.23893 0.24034 Eigenvalues --- 0.24047 0.24412 0.24918 0.24950 0.25050 Eigenvalues --- 0.25169 0.25483 0.25758 0.25931 0.26307 Eigenvalues --- 0.26709 0.28524 0.28726 0.29467 0.30624 Eigenvalues --- 0.31514 0.31831 0.33134 0.34432 0.34478 Eigenvalues --- 0.34560 0.34682 0.34734 0.34849 0.35042 Eigenvalues --- 0.35225 0.35436 0.35476 0.35503 0.35537 Eigenvalues --- 0.35625 0.35673 0.35702 0.36038 0.36080 Eigenvalues --- 0.36241 0.40853 0.41261 0.41668 0.41822 Eigenvalues --- 0.41936 0.42905 0.44205 0.44645 0.45241 Eigenvalues --- 0.45688 0.46145 0.46469 0.46843 0.47156 Eigenvalues --- 0.47217 0.48202 0.49399 0.49555 0.50903 Eigenvalues --- 0.51271 0.52818 0.53755 0.54971 0.59474 Eigenvalues --- 0.62160 0.64173 1.25474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.16950772D-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: 0.75075 0.24925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 -0.00000 0.00000 2.45580 R11 2.61714 0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 -0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.65906 0.00000 -0.00000 0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 0.00000 2.62220 R44 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00611 D25 -3.13996 0.00000 -0.00000 0.00000 0.00000 -3.13996 D26 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D27 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D28 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D29 3.13830 0.00000 -0.00000 0.00000 0.00000 3.13830 D30 -0.92236 0.00000 -0.00000 0.00000 -0.00000 -0.92236 D31 1.25291 -0.00000 -0.00000 0.00000 -0.00000 1.25291 D32 -2.98310 0.00000 -0.00000 0.00000 -0.00000 -2.98310 D33 -2.99005 0.00000 -0.00000 0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 -0.00000 0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 -0.00000 0.00000 -0.00000 1.23240 D36 1.17194 -0.00000 -0.00000 0.00000 -0.00000 1.17194 D37 -2.93598 -0.00000 -0.00000 0.00000 -0.00000 -2.93598 D38 -0.88880 -0.00000 -0.00000 0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03654 -0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08646 -0.00000 0.00000 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-0.00000 0.00291 D79 0.00186 0.00000 0.00000 -0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 -0.00000 0.00000 0.00000 -3.14141 D83 3.13282 -0.00000 -0.00000 0.00000 0.00000 3.13282 D84 -0.00754 -0.00000 -0.00000 0.00000 0.00000 -0.00754 D85 0.00007 -0.00000 -0.00000 0.00000 0.00000 0.00007 D86 -3.13864 -0.00000 0.00000 0.00000 0.00000 -3.13864 D87 3.13922 -0.00000 -0.00000 0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D89 -3.07697 0.00000 0.00001 -0.00000 0.00001 -3.07695 D90 0.06528 0.00000 0.00001 -0.00000 0.00001 0.06529 D91 0.06717 0.00000 0.00001 0.00000 0.00001 0.06718 D92 -3.07377 0.00000 0.00001 0.00000 0.00001 -3.07376 D93 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 -0.00000 0.00000 0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D102 0.00816 0.00000 0.00000 -0.00000 0.00000 0.00816 D103 0.00268 -0.00000 0.00000 -0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 -0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13531 0.00000 -0.00000 0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 -0.00000 0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.093721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785099 2.573017 2 9 0 -3.575943 -1.125945 1.748586 3 9 0 -7.051387 -1.125031 -1.411081 4 8 0 -0.882149 0.266433 -1.285304 5 7 0 -2.115588 2.064146 0.705488 6 7 0 1.549895 -1.023392 0.242610 7 7 0 -1.794342 2.768364 -0.416013 8 7 0 -3.442148 3.817352 0.726039 9 7 0 8.661453 1.011319 -1.651979 10 6 0 -1.571929 -0.220249 -0.149369 11 6 0 -0.893978 -1.578998 0.258535 12 6 0 -1.436423 0.809750 1.008308 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817067 -2.549941 -0.934176 15 6 0 0.478253 -1.405636 0.870547 16 6 0 -3.986880 -0.904009 0.469166 17 6 0 -3.548266 -0.266493 -1.777161 18 6 0 2.663828 -0.995033 1.065037 19 6 0 -5.327198 -1.132319 0.191437 20 6 0 -4.886036 -0.481850 -2.108330 21 6 0 -3.098635 2.706287 1.366341 22 6 0 2.423531 -1.376951 2.363749 23 6 0 -5.753536 -0.911341 -1.112611 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620978 3.804828 -0.356658 26 6 0 5.141471 -0.594481 1.261475 27 6 0 4.024915 -0.131197 -0.833866 28 6 0 6.350356 -0.188798 0.714237 29 6 0 5.229240 0.276423 -1.392251 30 6 0 6.403532 0.251208 -0.620685 31 6 0 7.648659 0.670286 -1.189750 32 1 0 -1.535275 -2.019413 1.026515 33 1 0 -0.376971 1.023146 1.163573 34 1 0 -1.864325 0.423992 1.932564 35 1 0 -0.165980 -2.147816 -1.711260 36 1 0 -1.809389 -2.719939 -1.358766 37 1 0 -0.415364 -3.512147 -0.605488 38 1 0 -1.066908 1.224718 -1.353736 39 1 0 -2.850960 0.060738 -2.538581 40 1 0 -6.007418 -1.468677 0.964118 41 1 0 -5.253122 -0.322721 -3.115596 42 1 0 -3.519730 2.338882 2.291373 43 1 0 3.112714 -1.438318 3.192796 44 1 0 -2.623616 4.572569 -1.117880 45 1 0 5.124530 -0.935554 2.290751 46 1 0 3.116988 -0.112083 -1.424279 47 1 0 7.255042 -0.211854 1.311668 48 1 0 5.267162 0.615198 -2.421804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463825 0.000000 3 F 8.794691 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155653 3.660242 6.246025 2.952354 0.000000 6 N 2.575441 5.343472 8.759399 3.148493 4.814863 7 N 6.016608 4.798462 6.617039 2.801326 1.362676 8 N 7.243456 5.049721 6.482363 4.817481 2.198617 9 N 9.385264 12.879658 15.859235 9.579647 11.081999 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743192 2.978669 6.412849 2.421378 1.458244 13 C 5.064396 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412842 2.838924 5.066009 15 C 1.767061 4.157606 7.872740 3.048639 4.335279 16 C 5.267599 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026637 4.437268 5.686006 19 C 6.570212 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043808 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036151 10.202297 5.190743 5.932501 23 C 7.535928 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657021 11.188020 5.226918 6.624417 25 C 7.160307 5.445781 6.711470 4.050451 2.100844 26 C 4.724800 8.747173 12.493591 6.596306 7.748698 27 C 4.999352 8.088982 11.135768 4.943802 6.700366 28 C 6.102536 10.023949 13.601479 7.517615 8.760596 29 C 6.319481 9.453187 12.360349 6.112333 7.844932 30 C 6.795676 10.348909 13.548195 7.315948 8.810271 31 C 8.223335 11.741038 14.810925 8.540897 10.043669 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341916 3.897981 7.469360 2.612435 2.077573 34 H 3.490573 2.316417 6.362786 3.368110 2.063723 35 H 4.398456 4.964132 6.967426 2.554004 5.232807 36 H 4.789699 3.913715 5.479508 3.127873 5.219423 37 H 3.803958 4.607047 7.098176 3.867519 5.975321 38 H 5.274532 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964484 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950937 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849924 11.162561 6.238468 6.766764 44 H 8.093221 6.449544 7.221757 4.647962 3.142443 45 H 4.454132 8.719428 12.727624 7.093175 7.995659 46 H 4.932210 7.475983 10.218713 4.019414 6.054067 47 H 6.799630 10.878268 14.591819 8.554934 9.662108 48 H 7.142310 9.930974 12.481851 6.263170 8.147663 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674196 12.650136 0.000000 10 C 3.247225 3.008717 4.535006 10.416175 0.000000 11 C 2.506285 4.490571 5.986010 10.082959 1.572323 12 C 3.586753 2.448054 3.626056 10.444370 1.555467 13 C 4.697322 3.474569 4.468205 11.870330 1.542534 14 C 3.052489 5.432120 7.084475 10.150870 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542694 4.367733 4.759618 12.967192 2.584977 17 C 5.535667 3.760231 4.791144 12.277039 2.560811 18 C 1.384932 6.019298 7.781832 6.883250 4.474003 19 C 6.878145 5.297678 5.323387 14.271500 3.879441 20 C 6.873238 4.794414 5.348046 13.637164 3.858662 21 C 6.064825 2.209483 1.327574 12.258990 3.632192 22 C 2.321093 6.534613 8.004315 7.793688 4.859776 23 C 7.428949 5.449835 5.575274 14.552644 4.346410 24 C 2.463842 6.714884 8.607155 5.409099 5.579325 25 C 6.408355 1.327067 1.358938 11.695076 4.164699 26 C 3.757854 7.888485 9.665892 4.843251 6.870245 27 C 2.842629 6.515044 8.589608 4.844805 5.639248 28 C 4.895244 8.738329 10.580290 3.518583 7.969279 29 C 4.230824 7.516217 9.603036 3.519604 6.931619 30 C 5.091923 8.578059 10.557863 2.596063 8.003273 31 C 6.489617 9.704168 11.686757 1.164350 9.321732 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957922 2.747693 4.170652 9.466814 2.167435 34 H 4.075262 3.319155 3.931936 11.134895 2.198860 35 H 2.833049 5.338358 7.228896 9.375885 2.851616 36 H 4.089923 5.568706 7.053261 11.119658 2.787020 37 H 3.282592 6.432908 8.040892 10.195366 3.518846 38 H 3.801312 1.947134 4.085215 9.735270 1.947685 39 H 5.317696 3.599025 5.011925 11.585565 2.724557 40 H 7.604724 6.132478 5.880424 15.105301 4.740463 41 H 7.619024 5.367096 5.931104 14.054794 4.728656 42 H 6.418988 3.239036 2.154567 12.872204 4.037363 43 H 3.364248 7.402626 8.756322 7.762800 5.882146 44 H 7.112236 2.106055 2.154156 11.845697 5.001516 45 H 4.120753 8.301588 9.921008 5.643160 7.162988 46 H 2.462679 5.782278 7.942707 5.661710 4.860354 47 H 5.860903 9.682868 11.445844 3.501050 8.947073 48 H 4.858206 7.650109 9.798714 3.502963 7.255005 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658442 4.951854 18 C 3.694515 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638763 6.242209 4.770084 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591963 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196919 6.730873 8.383481 6.644463 4.749358 27 C 5.242612 5.839966 7.099691 5.413426 4.136186 28 C 7.390582 7.856049 9.488041 7.724262 5.998894 29 C 6.607684 7.104800 8.370357 6.689993 5.524623 30 C 7.574717 8.026860 9.489834 7.751243 6.330706 31 C 8.951730 9.348242 10.790281 9.061110 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213938 3.563854 1.090633 2.762534 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677836 4.985586 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968226 5.524531 7.246711 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384854 6.909186 8.651816 6.950466 4.881173 46 H 4.590376 5.244122 6.256773 4.654047 3.728597 47 H 8.329749 8.756556 10.470770 8.698818 6.895258 48 H 7.068124 7.532701 8.616765 7.017763 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043050 22 C 6.701231 7.351368 1.374866 8.053110 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850348 1.474339 9.307500 9.221419 25 C 4.972003 4.410594 7.279358 5.656806 5.155041 26 C 9.167898 9.211536 2.517488 10.536948 10.579186 27 C 8.153772 7.632900 2.490905 9.461263 9.008455 28 C 10.364847 10.207635 3.789930 11.727268 11.589188 29 C 9.476031 8.802700 3.773090 10.767126 10.168902 30 C 10.511088 10.032134 4.287209 11.839920 11.410732 31 C 11.858170 11.251388 5.718907 13.173076 12.621006 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128504 5.593716 5.021159 36 H 3.373486 3.036139 5.372131 4.159164 3.877711 37 H 4.551153 4.660703 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978184 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401917 43 H 7.622853 8.392991 2.219315 8.962918 9.643483 44 H 5.862602 4.970528 7.982504 6.447435 5.625539 45 H 9.291769 9.602756 2.749721 10.662291 10.943911 46 H 7.394405 6.676375 2.679860 8.657696 8.040712 47 H 11.294677 11.236339 4.664059 12.665502 12.616460 48 H 9.813410 8.882833 4.639856 11.050942 10.217104 21 22 23 24 25 21 C 0.000000 22 C 6.939882 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829236 2.544865 9.850676 0.000000 25 C 2.098493 7.726481 5.711973 7.948386 0.000000 26 C 8.877241 3.035534 11.155172 1.407115 9.067959 27 C 7.977292 3.786962 9.813482 1.406565 7.738728 28 C 9.904049 4.421827 12.262286 2.431996 9.878295 29 C 9.103162 4.971236 11.050355 2.432367 8.668796 30 C 10.013334 5.234325 12.222430 2.813037 9.702562 31 C 11.233131 6.642327 13.495419 4.244750 10.769626 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878621 6.150667 4.666768 3.883867 34 H 2.655749 4.670655 5.116851 6.078344 4.152483 35 H 6.452473 4.889325 5.753958 4.937973 6.579964 36 H 6.207438 5.794683 4.346022 6.429293 6.650976 37 H 7.053862 4.629769 5.959651 5.384820 7.646226 38 H 3.704292 5.724643 5.156101 5.649563 3.172738 39 H 4.723207 7.343027 3.376873 7.483334 4.339572 40 H 5.104226 8.546829 2.165152 10.016716 6.404864 41 H 5.822754 9.490291 2.146821 9.898794 5.619304 42 H 1.080737 7.009636 5.209697 8.222028 3.157344 43 H 7.687298 1.079842 9.870391 2.952233 8.541922 44 H 3.143247 8.543548 6.314246 8.509135 1.081153 45 H 9.040906 2.737801 11.398060 2.167582 9.459011 46 H 7.373245 4.053386 8.911911 2.150086 7.028959 47 H 10.757192 5.080141 13.251020 3.414197 10.791331 48 H 9.418559 5.912396 11.202683 3.414756 8.755645 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751478 4.969795 6.850375 6.206402 7.053700 34 H 7.111175 6.530276 8.327113 7.835485 8.654847 35 H 6.278458 4.732882 7.223809 5.923436 7.078358 36 H 7.726428 6.404390 8.791215 7.649942 8.764961 37 H 6.548034 5.585612 7.652535 6.843524 7.788479 38 H 6.978021 5.294849 7.828815 6.367278 7.569184 39 H 8.874046 7.086646 9.762547 8.163959 9.453054 40 H 11.187062 10.279557 12.426388 11.612938 12.629382 41 H 11.281851 9.556408 12.219913 10.639963 11.934469 42 H 9.202266 8.531709 10.309953 9.714283 10.550336 43 H 2.925392 4.330668 4.264608 5.333167 5.312873 44 H 9.625814 8.149174 10.322763 8.955417 10.020517 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370984 3.258469 0.000000 34 H 10.015307 2.626676 1.778357 0.000000 35 H 8.323596 3.063800 4.285345 4.772423 0.000000 36 H 10.048725 2.501088 4.735473 4.551942 1.775492 37 H 9.102889 2.479090 4.868258 4.902487 1.773788 38 H 8.734724 4.050846 2.617917 3.475169 3.509057 39 H 10.603439 4.332201 4.555524 4.593097 3.573695 40 H 13.989380 4.506359 6.160430 4.656748 6.460749 41 H 13.082466 5.818784 6.625670 6.125802 5.584098 42 H 11.816740 4.953046 3.588875 2.556544 6.884706 43 H 6.650392 5.160838 4.728049 5.461437 5.941632 44 H 10.988750 7.016919 4.780255 5.205038 7.180226 45 H 4.589535 6.864841 5.947566 7.128867 6.743527 46 H 4.604688 5.593555 4.493715 6.030692 3.873557 47 H 2.681454 8.978767 7.732709 9.162569 8.243641 48 H 2.681888 8.068782 6.699074 8.357942 6.136624 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548890 6.314823 4.798240 2.500074 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737901 43 H 6.825421 5.583464 6.725470 8.406026 9.388543 44 H 7.341775 8.396520 3.699605 4.735683 7.230594 45 H 8.036308 6.761468 7.502196 9.376752 11.223388 46 H 5.574442 4.970751 4.392835 6.073545 9.528881 47 H 9.776791 8.567529 8.855674 10.818041 13.326412 48 H 7.894984 7.254315 6.452343 8.137873 11.955048 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685643 0.000000 44 H 5.905001 4.173174 9.360458 0.000000 45 H 11.717500 9.243655 2.261385 10.099106 0.000000 46 H 8.541877 7.991203 4.803780 7.415819 4.302299 47 H 13.269029 11.115835 4.711872 11.241943 2.453860 48 H 10.584773 10.119021 6.354708 8.923306 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377977101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3446 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2739 1974. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000588 -0.000002687 -0.000001928 2 9 0.000000397 -0.000002371 -0.000000591 3 9 -0.000000056 0.000000571 -0.000000100 4 8 -0.000000229 0.000001244 0.000000520 5 7 -0.000000162 -0.000001045 0.000002599 6 7 0.000000172 -0.000000066 -0.000001213 7 7 -0.000000431 0.000000190 0.000003335 8 7 -0.000000386 -0.000001257 0.000004670 9 7 -0.000000426 0.000002896 -0.000000030 10 6 0.000000000 -0.000000069 0.000000075 11 6 0.000000238 -0.000000408 -0.000001469 12 6 0.000000022 -0.000001290 0.000001182 13 6 -0.000000009 0.000000099 0.000000043 14 6 0.000000191 0.000000883 -0.000002518 15 6 0.000000300 -0.000000886 -0.000001477 16 6 0.000000167 -0.000001045 -0.000000318 17 6 -0.000000229 0.000001428 0.000000319 18 6 0.000000274 -0.000000803 -0.000001365 19 6 0.000000172 -0.000000926 -0.000000354 20 6 -0.000000249 0.000001607 0.000000282 21 6 -0.000000202 -0.000001882 0.000003477 22 6 0.000000524 -0.000002226 -0.000001747 23 6 -0.000000060 0.000000420 -0.000000059 24 6 0.000000132 -0.000000029 -0.000001077 25 6 -0.000000593 0.000000030 0.000004595 26 6 0.000000202 -0.000000692 -0.000001281 27 6 -0.000000126 0.000001398 -0.000000586 28 6 0.000000108 0.000000034 -0.000000925 29 6 -0.000000339 0.000002169 -0.000000401 30 6 -0.000000182 0.000001482 -0.000000514 31 6 -0.000000077 0.000002344 -0.000000361 32 1 0.000000401 -0.000001319 -0.000001854 33 1 0.000000021 -0.000001315 0.000001253 34 1 0.000000207 -0.000002338 0.000000824 35 1 0.000000031 0.000001806 -0.000002189 36 1 0.000000154 0.000001208 -0.000002570 37 1 0.000000369 0.000000582 -0.000003620 38 1 -0.000000371 0.000001308 0.000001569 39 1 -0.000000383 0.000002340 0.000000570 40 1 0.000000322 -0.000001847 -0.000000621 41 1 -0.000000411 0.000002644 0.000000503 42 1 0.000000010 -0.000002949 0.000003123 43 1 0.000000634 -0.000003041 -0.000001885 44 1 -0.000000772 0.000000835 0.000005396 45 1 0.000000445 -0.000001785 -0.000001638 46 1 -0.000000188 0.000001923 -0.000000470 47 1 0.000000222 -0.000000450 -0.000001161 48 1 -0.000000423 0.000003286 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005396 RMS 0.000001476 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 0.000000019 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 99 DE= 1.27D-11 DEPred=-2.09D-12 R=-6.08D+00 Trust test=-6.08D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00240 0.00342 0.00363 0.00532 Eigenvalues --- 0.00731 0.00969 0.01338 0.01457 0.01493 Eigenvalues --- 0.01745 0.01808 0.01902 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02189 0.02200 Eigenvalues --- 0.02205 0.02228 0.02235 0.02272 0.02399 Eigenvalues --- 0.02447 0.02563 0.02960 0.03777 0.04523 Eigenvalues --- 0.04787 0.04919 0.05391 0.05514 0.05620 Eigenvalues --- 0.05634 0.05841 0.05947 0.06555 0.07239 Eigenvalues --- 0.07981 0.08241 0.08305 0.09417 0.12647 Eigenvalues --- 0.13805 0.15053 0.15504 0.15973 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16013 0.16030 Eigenvalues --- 0.16066 0.16086 0.16124 0.16255 0.17072 Eigenvalues --- 0.18119 0.18839 0.19641 0.20120 0.21991 Eigenvalues --- 0.22415 0.22735 0.23098 0.23890 0.24027 Eigenvalues --- 0.24074 0.24409 0.24913 0.24951 0.25039 Eigenvalues --- 0.25170 0.25482 0.25758 0.25927 0.26296 Eigenvalues --- 0.26725 0.28534 0.28689 0.29424 0.30638 Eigenvalues --- 0.31533 0.31825 0.32848 0.34431 0.34460 Eigenvalues --- 0.34560 0.34668 0.34737 0.34839 0.35039 Eigenvalues --- 0.35222 0.35436 0.35487 0.35503 0.35537 Eigenvalues --- 0.35626 0.35674 0.35703 0.36037 0.36083 Eigenvalues --- 0.36172 0.40899 0.41297 0.41656 0.41842 Eigenvalues --- 0.41937 0.42902 0.44187 0.44623 0.45235 Eigenvalues --- 0.45706 0.46144 0.46464 0.46845 0.47158 Eigenvalues --- 0.47219 0.48200 0.49397 0.49522 0.51040 Eigenvalues --- 0.51309 0.52858 0.53767 0.54983 0.59418 Eigenvalues --- 0.62033 0.64204 1.25570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.67172481D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.38895936D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 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3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.693583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785105 2.573006 2 9 0 -3.575939 -1.125958 1.748580 3 9 0 -7.051389 -1.125024 -1.411080 4 8 0 -0.882152 0.266445 -1.285303 5 7 0 -2.115589 2.064143 0.705503 6 7 0 1.549897 -1.023393 0.242603 7 7 0 -1.794346 2.768371 -0.415992 8 7 0 -3.442156 3.817345 0.726067 9 7 0 8.661462 1.011299 -1.651980 10 6 0 -1.571930 -0.220245 -0.149371 11 6 0 -0.893977 -1.578997 0.258522 12 6 0 -1.436423 0.809745 1.008314 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817064 -2.549930 -0.934196 15 6 0 0.478253 -1.405638 0.870537 16 6 0 -3.986879 -0.904012 0.469163 17 6 0 -3.548269 -0.266479 -1.777160 18 6 0 2.663827 -0.995033 1.065032 19 6 0 -5.327197 -1.132323 0.191435 20 6 0 -4.886040 -0.481835 -2.108328 21 6 0 -3.098638 2.706277 1.366361 22 6 0 2.423528 -1.376952 2.363743 23 6 0 -5.753538 -0.911335 -1.112611 24 6 0 3.958285 -0.571922 0.500203 25 6 0 -2.620986 3.804830 -0.356631 26 6 0 5.141458 -0.594411 1.261497 27 6 0 4.024932 -0.131270 -0.833892 28 6 0 6.350345 -0.188734 0.714259 29 6 0 5.229260 0.276344 -1.392276 30 6 0 6.403537 0.251197 -0.620687 31 6 0 7.648667 0.670270 -1.189751 32 1 0 -1.535273 -2.019419 1.026499 33 1 0 -0.376970 1.023142 1.163577 34 1 0 -1.864322 0.423981 1.932567 35 1 0 -0.165977 -2.147798 -1.711278 36 1 0 -1.809386 -2.719927 -1.358788 37 1 0 -0.415359 -3.512138 -0.605516 38 1 0 -1.066913 1.224730 -1.353729 39 1 0 -2.850966 0.060759 -2.538579 40 1 0 -6.007415 -1.468687 0.964114 41 1 0 -5.253128 -0.322698 -3.115593 42 1 0 -3.519731 2.338864 2.291391 43 1 0 3.112709 -1.438326 3.192791 44 1 0 -2.623627 4.572577 -1.117847 45 1 0 5.124504 -0.935420 2.290794 46 1 0 3.117017 -0.112208 -1.424323 47 1 0 7.255020 -0.211734 1.311710 48 1 0 5.267195 0.615062 -2.421848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463816 0.000000 3 F 8.794686 4.697042 0.000000 4 O 4.668650 4.289490 6.325463 0.000000 5 N 5.155645 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148498 4.814867 7 N 6.016601 4.798462 6.617040 2.801327 1.362676 8 N 7.243447 5.049720 6.482358 4.817481 2.198617 9 N 9.385265 12.879661 15.859243 9.579657 11.082015 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743184 2.978669 6.412849 2.421378 1.458243 13 C 5.064392 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103216 6.412845 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048641 4.335278 16 C 5.267593 1.361999 3.602135 3.753326 3.516750 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278460 10.026637 4.437271 5.686004 19 C 6.570206 2.343426 2.353921 4.888326 4.560272 20 C 7.450213 4.123955 2.364018 4.155528 4.698409 21 C 6.043798 3.880713 6.165815 4.230475 1.347388 22 C 1.724365 6.036143 10.202294 5.190743 5.932494 23 C 7.535924 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657019 11.188022 5.226923 6.624420 25 C 7.160300 5.445780 6.711467 4.050450 2.100844 26 C 4.724800 8.747159 12.493587 6.596297 7.748662 27 C 4.999353 8.088993 11.135779 4.943827 6.700417 28 C 6.102536 10.023938 13.601477 7.517610 8.760570 29 C 6.319481 9.453198 12.360361 6.112356 7.844980 30 C 6.795677 10.348910 13.548201 7.315956 8.810282 31 C 8.223336 11.741040 14.810932 8.540907 10.043684 32 H 2.778626 2.341792 6.096660 3.316047 4.137062 33 H 3.341910 3.897981 7.469359 2.612434 2.077573 34 H 3.490562 2.316419 6.362787 3.368110 2.063723 35 H 4.398460 4.964133 6.967430 2.554003 5.232807 36 H 4.789701 3.913717 5.479512 3.127872 5.219424 37 H 3.803963 4.607048 7.098179 3.867518 5.975321 38 H 5.274530 4.630904 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964477 2.577776 2.617161 5.859939 5.262516 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950926 3.507534 6.178950 4.903518 2.135913 43 H 2.456337 6.849915 11.162557 6.238469 6.766757 44 H 8.093215 6.449543 7.221753 4.647961 3.142443 45 H 4.454133 8.719404 12.727615 7.093156 7.995591 46 H 4.932211 7.476006 10.218730 4.019460 6.054159 47 H 6.799630 10.878250 14.591813 8.554923 9.662061 48 H 7.142311 9.930994 12.481869 6.263205 8.147740 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674216 12.650161 0.000000 10 C 3.247228 3.008717 4.535005 10.416182 0.000000 11 C 2.506286 4.490572 5.986010 10.082959 1.572324 12 C 3.586756 2.448054 3.626056 10.444380 1.555467 13 C 4.697324 3.474570 4.468202 11.870337 1.542534 14 C 3.052487 5.432121 7.084474 10.150863 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542695 4.367734 4.759615 12.967197 2.584976 17 C 5.535671 3.760231 4.791140 12.277049 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474004 19 C 6.878146 5.297679 5.323384 14.271505 3.879441 20 C 6.873241 4.794414 5.348041 13.637174 3.858661 21 C 6.064829 2.209483 1.327574 12.259009 3.632191 22 C 2.321093 6.534607 8.004308 7.793690 4.859773 23 C 7.428951 5.449836 5.575270 14.552651 4.346410 24 C 2.463842 6.714888 8.607160 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695101 4.164698 26 C 3.757856 7.888450 9.665852 4.843252 6.870234 27 C 2.842627 6.515102 8.589670 4.844805 5.639269 28 C 4.895245 8.738302 10.580259 3.518583 7.969272 29 C 4.230823 7.516273 9.603099 3.519605 6.931637 30 C 5.091923 8.578074 10.557880 2.596063 8.003279 31 C 6.489617 9.704186 11.686779 1.164350 9.321739 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957924 2.747692 4.170653 9.466824 2.167434 34 H 4.075262 3.319155 3.931936 11.134902 2.198861 35 H 2.833048 5.338358 7.228895 9.375879 2.851616 36 H 4.089921 5.568708 7.053260 11.119652 2.787021 37 H 3.282588 6.432908 8.040891 10.195354 3.518847 38 H 3.801319 1.947135 4.085215 9.735286 1.947685 39 H 5.317702 3.599025 5.011921 11.585577 2.724557 40 H 7.604724 6.132479 5.880421 15.105305 4.740463 41 H 7.619028 5.367096 5.931098 14.054804 4.728656 42 H 6.418990 3.239035 2.154567 12.872221 4.037362 43 H 3.364248 7.402621 8.756315 7.762804 5.882143 44 H 7.112243 2.106055 2.154156 11.845726 5.001515 45 H 4.120758 8.301520 9.920927 5.643160 7.162967 46 H 2.462675 5.782383 7.942815 5.661711 4.860391 47 H 5.860905 9.682820 11.445786 3.501050 8.947059 48 H 4.858203 7.650200 9.798815 3.502963 7.255034 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837472 4.511112 17 C 3.593323 3.657460 1.400549 3.658445 4.951854 18 C 3.694516 4.480234 5.950371 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859830 5.851421 20 C 4.768890 4.825090 2.447648 4.712979 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638756 6.242206 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591963 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296532 6.631040 6.185483 26 C 6.196922 6.730845 8.383473 6.644480 4.749360 27 C 5.242609 5.840003 7.099707 5.413401 4.136185 28 C 7.390584 7.856029 9.488036 7.724274 5.998895 29 C 6.607682 7.104835 8.370372 6.689970 5.524622 30 C 7.574717 8.026867 9.489839 7.751238 6.330706 31 C 8.951730 9.348252 10.790288 9.061104 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261365 3.156433 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266247 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426520 2.755105 3.806113 3.775412 39 H 3.787133 3.891318 2.134660 3.677839 4.985588 40 H 5.163069 5.107561 3.433475 5.631377 6.486650 41 H 5.653771 5.732038 3.432499 5.421966 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658975 43 H 4.968225 5.524525 7.246707 5.806101 3.512021 44 H 6.536661 4.482065 5.098837 7.350340 7.022419 45 H 6.384860 6.909133 8.651800 6.950499 4.881176 46 H 4.590372 5.244191 6.256801 4.653999 3.728595 47 H 8.329752 8.756520 10.470759 8.698839 6.895260 48 H 7.068120 7.532755 8.616789 7.017727 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824673 4.349847 6.855399 4.591489 5.043047 22 C 6.701226 7.351366 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850352 1.474339 9.307500 9.221423 25 C 4.972001 4.410591 7.279359 5.656803 5.155037 26 C 9.167888 9.211532 2.517488 10.536940 10.579183 27 C 8.153785 7.632917 2.490905 9.461275 9.008469 28 C 10.364840 10.207634 3.789930 11.727263 11.589187 29 C 9.476044 8.802716 3.773090 10.767138 10.168916 30 C 10.511091 10.032142 4.287210 11.839923 11.410739 31 C 11.858174 11.251397 5.718908 13.173081 12.621015 32 H 2.750477 3.871105 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650916 5.485966 5.770791 34 H 2.900063 4.132129 4.823935 4.176736 5.126414 35 H 4.571719 3.870866 4.128506 5.593719 5.021163 36 H 3.373489 3.036142 5.372132 4.159167 3.877715 37 H 4.551155 4.660706 4.313692 5.515868 5.606084 38 H 4.047306 2.925770 4.969525 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168203 8.978187 3.405497 1.083817 42 H 3.748999 4.831328 7.131284 4.441383 5.401914 43 H 7.622847 8.392989 2.219315 8.962912 9.643481 44 H 5.862601 4.970525 7.982506 6.447432 5.625535 45 H 9.291750 9.602745 2.749723 10.662276 10.943903 46 H 7.394429 6.676401 2.679860 8.657716 8.040734 47 H 11.294664 11.236332 4.664060 12.665491 12.616455 48 H 9.813430 8.882857 4.639856 11.050961 10.217125 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126491 8.897541 0.000000 24 C 7.829239 2.544865 9.850679 0.000000 25 C 2.098493 7.726476 5.711969 7.948392 0.000000 26 C 8.877202 3.035533 11.155167 1.407115 9.067921 27 C 7.977345 3.786963 9.813494 1.406565 7.738792 28 C 9.904020 4.421827 12.262283 2.431996 9.878267 29 C 9.103216 4.971238 11.050368 2.432367 8.668860 30 C 10.013347 5.234326 12.222436 2.813037 9.702580 31 C 11.233148 6.642328 13.495426 4.244750 10.769649 32 H 4.989170 4.227658 4.857715 5.705385 6.083888 33 H 3.206484 3.878613 6.150667 4.666769 3.883868 34 H 2.655749 4.670645 5.116852 6.078342 4.152483 35 H 6.452473 4.889329 5.753961 4.937973 6.579964 36 H 6.207439 5.794685 4.346026 6.429292 6.650975 37 H 7.053862 4.629772 5.959654 5.384816 7.646225 38 H 3.704292 5.724643 5.156100 5.649570 3.172738 39 H 4.723204 7.343028 3.376873 7.483340 4.339568 40 H 5.104225 8.546823 2.165152 10.016715 6.404862 41 H 5.822750 9.490291 2.146821 9.898799 5.619299 42 H 1.080737 7.009626 5.209694 8.222028 3.157344 43 H 7.687289 1.079842 9.870387 2.952234 8.541917 44 H 3.143247 8.543544 6.314242 8.509143 1.081153 45 H 9.040829 2.737799 11.398049 2.167582 9.458935 46 H 7.373340 4.053388 8.911931 2.150086 7.029071 47 H 10.757138 5.080140 13.251013 3.414197 10.791277 48 H 9.418645 5.912398 11.202702 3.414756 8.755749 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101351 7.541877 8.419836 33 H 5.751444 4.969839 6.850351 6.206441 7.053707 34 H 7.111146 6.530307 8.327091 7.835514 8.654852 35 H 6.278477 4.732855 7.223823 5.923412 7.078354 36 H 7.726444 6.404368 8.791227 7.649921 8.764957 37 H 6.548059 5.585572 7.652553 6.843487 7.788470 38 H 6.978005 5.294890 7.828804 6.367316 7.569197 39 H 8.874045 7.086665 9.762548 8.163978 9.453064 40 H 11.187053 10.279568 12.426381 11.612949 12.629384 41 H 11.281851 9.556422 12.219914 10.639978 11.934477 42 H 9.202226 8.531758 10.309922 9.714331 10.550346 43 H 2.925390 4.330672 4.264608 5.333172 5.312876 44 H 9.625776 8.149242 10.322735 8.955487 10.020538 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370994 3.258471 0.000000 34 H 10.015313 2.626678 1.778357 0.000000 35 H 8.323591 3.063800 4.285343 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551944 1.775492 37 H 9.102878 2.479090 4.868257 4.902488 1.773788 38 H 8.734738 4.050846 2.617917 3.475170 3.509056 39 H 10.603450 4.332201 4.555523 4.593098 3.573698 40 H 13.989384 4.506357 6.160431 4.656750 6.460751 41 H 13.082476 5.818782 6.625669 6.125802 5.584102 42 H 11.816754 4.953045 3.588876 2.556543 6.884705 43 H 6.650396 5.160837 4.728044 5.461427 5.941635 44 H 10.988776 7.016918 4.780256 5.205038 7.180225 45 H 4.589535 6.864847 5.947504 7.128813 6.743562 46 H 4.604688 5.593549 4.493795 6.030750 3.873503 47 H 2.681454 8.978771 7.732667 9.162532 8.243664 48 H 2.681888 8.068777 6.699135 8.357989 6.136585 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839655 0.000000 39 H 3.195155 4.736508 2.437528 0.000000 40 H 4.958319 6.157152 6.085677 4.956938 0.000000 41 H 4.548894 6.314826 4.798238 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381972 4.737899 43 H 6.825422 5.583466 6.725471 8.406026 9.388535 44 H 7.341775 8.396519 3.699605 4.735679 7.230592 45 H 8.036339 6.761521 7.502162 9.376744 11.223372 46 H 5.574400 4.970679 4.392910 6.073575 9.528900 47 H 9.776811 8.567562 8.855651 10.818037 13.326400 48 H 7.894951 7.254258 6.452402 8.137900 11.955065 41 42 43 44 45 41 H 0.000000 42 H 6.270889 0.000000 43 H 10.536962 7.685633 0.000000 44 H 5.904996 4.173174 9.360454 0.000000 45 H 11.717495 9.243578 2.261378 10.099029 0.000000 46 H 8.541898 7.991290 4.803785 7.415937 4.302299 47 H 13.269027 11.115781 4.711871 11.241887 2.453859 48 H 10.584794 10.119100 6.354714 8.923419 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691312 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376405859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1328. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3142 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3163 596. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000506 -0.000002510 -0.000001882 2 9 0.000000335 -0.000002360 -0.000000666 3 9 -0.000000138 0.000000561 -0.000000120 4 8 -0.000000183 0.000001256 0.000000463 5 7 -0.000000242 -0.000000868 0.000002779 6 7 0.000000046 0.000000059 -0.000001137 7 7 -0.000000509 0.000000030 0.000002977 8 7 -0.000000387 -0.000001342 0.000004762 9 7 -0.000000421 0.000002901 -0.000000018 10 6 -0.000000008 -0.000000073 0.000000189 11 6 0.000000205 -0.000000362 -0.000001438 12 6 0.000000131 -0.000001253 0.000001188 13 6 -0.000000095 0.000000109 -0.000000109 14 6 0.000000201 0.000000835 -0.000002597 15 6 0.000000491 -0.000001081 -0.000001593 16 6 0.000000214 -0.000001077 -0.000000167 17 6 -0.000000225 0.000001425 0.000000337 18 6 0.000000229 -0.000000781 -0.000001377 19 6 0.000000159 -0.000000921 -0.000000331 20 6 -0.000000264 0.000001598 0.000000282 21 6 -0.000000244 -0.000002027 0.000003420 22 6 0.000000520 -0.000002392 -0.000001670 23 6 0.000000047 0.000000444 -0.000000086 24 6 0.000000196 -0.000000011 -0.000001076 25 6 -0.000000442 0.000000120 0.000004734 26 6 0.000000331 -0.000000680 -0.000001273 27 6 -0.000000128 0.000001452 -0.000000702 28 6 0.000000049 0.000000032 -0.000001001 29 6 -0.000000187 0.000002179 -0.000000282 30 6 -0.000000125 0.000001510 -0.000000568 31 6 -0.000000291 0.000002276 -0.000000299 32 1 0.000000437 -0.000001310 -0.000001856 33 1 0.000000013 -0.000001295 0.000001276 34 1 0.000000198 -0.000002371 0.000000790 35 1 0.000000017 0.000001820 -0.000002159 36 1 0.000000145 0.000001222 -0.000002561 37 1 0.000000345 0.000000597 -0.000003603 38 1 -0.000000345 0.000001315 0.000001624 39 1 -0.000000364 0.000002323 0.000000604 40 1 0.000000325 -0.000001852 -0.000000609 41 1 -0.000000437 0.000002639 0.000000499 42 1 -0.000000006 -0.000002907 0.000003070 43 1 0.000000683 -0.000003024 -0.000001919 44 1 -0.000000772 0.000000844 0.000005373 45 1 0.000000422 -0.000001821 -0.000001650 46 1 -0.000000200 0.000001940 -0.000000460 47 1 0.000000221 -0.000000471 -0.000001164 48 1 -0.000000450 0.000003300 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005373 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000042 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 100 DE= 4.18D-11 DEPred=-7.69D-12 R=-5.44D+00 Trust test=-5.44D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00080 0.00241 0.00335 0.00384 0.00528 Eigenvalues --- 0.00731 0.00968 0.01334 0.01453 0.01488 Eigenvalues --- 0.01746 0.01808 0.01897 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02142 0.02152 0.02162 0.02189 0.02199 Eigenvalues --- 0.02204 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02567 0.02957 0.03775 0.04651 Eigenvalues --- 0.04782 0.04911 0.05404 0.05514 0.05622 Eigenvalues --- 0.05696 0.05841 0.05958 0.06551 0.07258 Eigenvalues --- 0.07986 0.08217 0.08306 0.09416 0.12634 Eigenvalues --- 0.13816 0.15055 0.15480 0.15973 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16030 Eigenvalues --- 0.16065 0.16085 0.16122 0.16258 0.17068 Eigenvalues --- 0.18114 0.18821 0.19643 0.20249 0.21990 Eigenvalues --- 0.22418 0.22736 0.23052 0.23890 0.24027 Eigenvalues --- 0.24056 0.24414 0.24906 0.24950 0.25031 Eigenvalues --- 0.25174 0.25484 0.25757 0.25928 0.26278 Eigenvalues --- 0.26693 0.28528 0.28712 0.29400 0.30629 Eigenvalues --- 0.31540 0.31828 0.33055 0.34431 0.34485 Eigenvalues --- 0.34560 0.34679 0.34736 0.34855 0.35044 Eigenvalues --- 0.35228 0.35436 0.35473 0.35503 0.35537 Eigenvalues --- 0.35625 0.35673 0.35703 0.36030 0.36082 Eigenvalues --- 0.36204 0.40867 0.41270 0.41666 0.41824 Eigenvalues --- 0.41939 0.42885 0.44193 0.44619 0.45253 Eigenvalues --- 0.45696 0.46148 0.46466 0.46831 0.47151 Eigenvalues --- 0.47224 0.48221 0.49414 0.49518 0.51028 Eigenvalues --- 0.51278 0.52831 0.53740 0.55004 0.59505 Eigenvalues --- 0.62146 0.64115 1.25527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.90756591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41612 0.58388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.174606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785102 2.573013 2 9 0 -3.575942 -1.125950 1.748583 3 9 0 -7.051387 -1.125027 -1.411081 4 8 0 -0.882150 0.266437 -1.285303 5 7 0 -2.115589 2.064144 0.705494 6 7 0 1.549895 -1.023392 0.242608 7 7 0 -1.794344 2.768366 -0.416005 8 7 0 -3.442150 3.817350 0.726051 9 7 0 8.661456 1.011313 -1.651980 10 6 0 -1.571929 -0.220248 -0.149370 11 6 0 -0.893978 -1.578997 0.258530 12 6 0 -1.436423 0.809748 1.008311 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817067 -2.549937 -0.934183 15 6 0 0.478253 -1.405637 0.870543 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548267 -0.266488 -1.777161 18 6 0 2.663828 -0.995033 1.065035 19 6 0 -5.327197 -1.132320 0.191436 20 6 0 -4.886037 -0.481844 -2.108330 21 6 0 -3.098635 2.706283 1.366349 22 6 0 2.423530 -1.376953 2.363747 23 6 0 -5.753536 -0.911338 -1.112612 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620981 3.804829 -0.356647 26 6 0 5.141465 -0.594452 1.261484 27 6 0 4.024922 -0.131226 -0.833877 28 6 0 6.350352 -0.188771 0.714246 29 6 0 5.229248 0.276391 -1.392261 30 6 0 6.403534 0.251204 -0.620686 31 6 0 7.648662 0.670281 -1.189751 32 1 0 -1.535274 -2.019415 1.026510 33 1 0 -0.376971 1.023144 1.163575 34 1 0 -1.864324 0.423987 1.932565 35 1 0 -0.165979 -2.147810 -1.711266 36 1 0 -1.809389 -2.719934 -1.358774 37 1 0 -0.415363 -3.512144 -0.605498 38 1 0 -1.066909 1.224723 -1.353733 39 1 0 -2.850962 0.060746 -2.538580 40 1 0 -6.007417 -1.468681 0.964116 41 1 0 -5.253124 -0.322712 -3.115596 42 1 0 -3.519729 2.338876 2.291381 43 1 0 3.112713 -1.438323 3.192793 44 1 0 -2.623619 4.572572 -1.117866 45 1 0 5.124519 -0.935499 2.290768 46 1 0 3.117000 -0.112134 -1.424297 47 1 0 7.255033 -0.211804 1.311685 48 1 0 5.267175 0.615143 -2.421823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668651 4.289490 6.325463 0.000000 5 N 5.155651 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814864 7 N 6.016606 4.798461 6.617038 2.801326 1.362676 8 N 7.243453 5.049721 6.482362 4.817482 2.198617 9 N 9.385264 12.879660 15.859238 9.579650 11.082005 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743189 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335278 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043805 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190743 5.932499 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624418 25 C 7.160305 5.445781 6.711469 4.050451 2.100844 26 C 4.724799 8.747168 12.493589 6.596302 7.748683 27 C 4.999352 8.088987 11.135772 4.943811 6.700387 28 C 6.102536 10.023945 13.601478 7.517612 8.760585 29 C 6.319481 9.453192 12.360353 6.112341 7.844951 30 C 6.795676 10.348910 13.548197 7.315950 8.810275 31 C 8.223336 11.741039 14.810928 8.540900 10.043675 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341914 3.897981 7.469360 2.612435 2.077573 34 H 3.490570 2.316417 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479509 3.127872 5.219422 37 H 3.803959 4.607047 7.098176 3.867519 5.975321 38 H 5.274531 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507536 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162560 6.238468 6.766763 44 H 8.093219 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719419 12.727620 7.093166 7.995631 46 H 4.932210 7.475993 10.218719 4.019432 6.054104 47 H 6.799630 10.878261 14.591816 8.554929 9.662089 48 H 7.142310 9.930983 12.481858 6.263183 8.147694 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674204 12.650144 0.000000 10 C 3.247226 3.008717 4.535006 10.416177 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586754 2.448054 3.626056 10.444374 1.555467 13 C 4.697322 3.474568 4.468205 11.870332 1.542534 14 C 3.052489 5.432120 7.084475 10.150868 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759618 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781831 6.883251 4.474003 19 C 6.878146 5.297678 5.323387 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064826 2.209483 1.327574 12.258996 3.632192 22 C 2.321093 6.534612 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714886 8.607156 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695084 4.164699 26 C 3.757855 7.888470 9.665875 4.843251 6.870240 27 C 2.842628 6.515068 8.589632 4.844805 5.639256 28 C 4.895244 8.738318 10.580276 3.518583 7.969276 29 C 4.230824 7.516240 9.603060 3.519604 6.931626 30 C 5.091923 8.578065 10.557868 2.596063 8.003275 31 C 6.489618 9.704175 11.686764 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957923 2.747693 4.170651 9.466818 2.167435 34 H 4.075262 3.319155 3.931936 11.134898 2.198860 35 H 2.833049 5.338358 7.228897 9.375883 2.851616 36 H 4.089923 5.568706 7.053261 11.119657 2.787020 37 H 3.282592 6.432908 8.040892 10.195363 3.518846 38 H 3.801314 1.947134 4.085216 9.735275 1.947685 39 H 5.317697 3.599024 5.011925 11.585569 2.724557 40 H 7.604724 6.132478 5.880424 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054797 4.728656 42 H 6.418988 3.239036 2.154567 12.872210 4.037363 43 H 3.364248 7.402626 8.756320 7.762802 5.882145 44 H 7.112238 2.106055 2.154156 11.845707 5.001516 45 H 4.120755 8.301560 9.920974 5.643160 7.162979 46 H 2.462677 5.782321 7.942750 5.661711 4.860369 47 H 5.860904 9.682848 11.445819 3.501050 8.947067 48 H 4.858205 7.650145 9.798754 3.502963 7.255017 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638761 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591963 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730861 8.383478 6.644470 4.749359 27 C 5.242611 5.839981 7.099697 5.413416 4.136186 28 C 7.390583 7.856041 9.488039 7.724268 5.998895 29 C 6.607683 7.104814 8.370363 6.689984 5.524623 30 C 7.574717 8.026863 9.489836 7.751242 6.330706 31 C 8.951730 9.348246 10.790283 9.061109 7.743966 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384856 6.909164 8.651810 6.950480 4.881174 46 H 4.590375 5.244150 6.256784 4.654028 3.728596 47 H 8.329750 8.756541 10.470765 8.698827 6.895259 48 H 7.068122 7.532723 8.616775 7.017749 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349850 6.855400 4.591491 5.043050 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279358 5.656805 5.155040 26 C 9.167894 9.211534 2.517488 10.536945 10.579184 27 C 8.153777 7.632906 2.490905 9.461268 9.008460 28 C 10.364844 10.207634 3.789930 11.727266 11.589187 29 C 9.476036 8.802705 3.773090 10.767130 10.168907 30 C 10.511089 10.032137 4.287209 11.839921 11.410734 31 C 11.858172 11.251391 5.718908 13.173078 12.621009 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571718 3.870863 4.128505 5.593717 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131287 4.441386 5.401918 43 H 7.622852 8.392991 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291761 9.602751 2.749722 10.662285 10.943907 46 H 7.394415 6.676385 2.679860 8.657704 8.040720 47 H 11.294671 11.236336 4.664060 12.665498 12.616458 48 H 9.813418 8.882842 4.639856 11.050949 10.217112 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829237 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711972 7.948387 0.000000 26 C 8.877224 3.035533 11.155170 1.407115 9.067943 27 C 7.977313 3.786963 9.813486 1.406565 7.738753 28 C 9.904036 4.421827 12.262284 2.431996 9.878282 29 C 9.103183 4.971237 11.050360 2.432367 8.668821 30 C 10.013338 5.234325 12.222432 2.813037 9.702568 31 C 11.233137 6.642327 13.495421 4.244750 10.769634 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666769 3.883867 34 H 2.655749 4.670653 5.116851 6.078343 4.152483 35 H 6.452474 4.889326 5.753959 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384819 7.646226 38 H 3.704292 5.724643 5.156100 5.649564 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339571 40 H 5.104226 8.546827 2.165152 10.016716 6.404863 41 H 5.822754 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209698 8.222028 3.157344 43 H 7.687295 1.079842 9.870390 2.952233 8.541921 44 H 3.143247 8.543547 6.314245 8.509137 1.081153 45 H 9.040874 2.737800 11.398056 2.167582 9.458979 46 H 7.373283 4.053387 8.911918 2.150086 7.029004 47 H 10.757168 5.080140 13.251017 3.414197 10.791308 48 H 9.418593 5.912397 11.202690 3.414756 8.755686 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751464 4.969813 6.850365 6.206418 7.053703 34 H 7.111164 6.530289 8.327105 7.835497 8.654849 35 H 6.278466 4.732871 7.223815 5.923427 7.078357 36 H 7.726435 6.404382 8.791221 7.649934 8.764960 37 H 6.548045 5.585597 7.652544 6.843510 7.788477 38 H 6.978013 5.294864 7.828809 6.367292 7.569188 39 H 8.874044 7.086652 9.762546 8.163966 9.453057 40 H 11.187059 10.279562 12.426386 11.612942 12.629383 41 H 11.281850 9.556413 12.219913 10.639968 11.934471 42 H 9.202249 8.531729 10.309939 9.714302 10.550339 43 H 2.925391 4.330670 4.264608 5.333169 5.312874 44 H 9.625798 8.149200 10.322751 8.955444 10.020524 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370988 3.258469 0.000000 34 H 10.015310 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285345 4.772423 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102886 2.479090 4.868258 4.902487 1.773788 38 H 8.734728 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332201 4.555524 4.593097 3.573696 40 H 13.989382 4.506358 6.160430 4.656748 6.460750 41 H 13.082469 5.818784 6.625669 6.125802 5.584099 42 H 11.816745 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728048 5.461435 5.941633 44 H 10.988758 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864843 5.947541 7.128846 6.743541 46 H 4.604688 5.593552 4.493748 6.030716 3.873536 47 H 2.681454 8.978768 7.732692 9.162554 8.243651 48 H 2.681888 8.068780 6.699099 8.357961 6.136609 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583464 6.725470 8.406026 9.388541 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036320 6.761491 7.502181 9.376748 11.223382 46 H 5.574425 4.970723 4.392864 6.073556 9.528889 47 H 9.776800 8.567544 8.855664 10.818039 13.326407 48 H 7.894971 7.254294 6.452366 8.137883 11.955055 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.905000 4.173174 9.360457 0.000000 45 H 11.717497 9.243623 2.261381 10.099073 0.000000 46 H 8.541885 7.991238 4.803782 7.415866 4.302299 47 H 13.269028 11.115812 4.711871 11.241919 2.453859 48 H 10.584780 10.119053 6.354710 8.923350 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377116184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2537 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 -0.000002688 -0.000001917 2 9 0.000000390 -0.000002373 -0.000000580 3 9 -0.000000036 0.000000576 -0.000000097 4 8 -0.000000207 0.000001222 0.000000505 5 7 -0.000000250 -0.000001157 0.000002816 6 7 0.000000149 -0.000000083 -0.000001186 7 7 -0.000000304 0.000000300 0.000003083 8 7 -0.000000266 -0.000001458 0.000004700 9 7 -0.000000305 0.000002933 -0.000000086 10 6 0.000000019 -0.000000075 0.000000028 11 6 0.000000256 -0.000000434 -0.000001467 12 6 0.000000086 -0.000001398 0.000001175 13 6 -0.000000005 0.000000108 0.000000081 14 6 0.000000200 0.000000888 -0.000002530 15 6 0.000000326 -0.000000869 -0.000001506 16 6 0.000000120 -0.000001055 -0.000000304 17 6 -0.000000251 0.000001435 0.000000277 18 6 0.000000281 -0.000000782 -0.000001416 19 6 0.000000176 -0.000000919 -0.000000371 20 6 -0.000000265 0.000001603 0.000000282 21 6 -0.000000354 -0.000001620 0.000003421 22 6 0.000000521 -0.000002237 -0.000001720 23 6 -0.000000065 0.000000411 -0.000000040 24 6 0.000000146 -0.000000024 -0.000001079 25 6 -0.000000726 0.000000108 0.000004699 26 6 0.000000229 -0.000000681 -0.000001282 27 6 -0.000000088 0.000001408 -0.000000605 28 6 0.000000130 0.000000099 -0.000001088 29 6 -0.000000159 0.000002167 -0.000000306 30 6 -0.000000058 0.000001536 -0.000000611 31 6 -0.000000525 0.000002195 -0.000000152 32 1 0.000000398 -0.000001321 -0.000001847 33 1 0.000000051 -0.000001298 0.000001256 34 1 0.000000194 -0.000002338 0.000000839 35 1 0.000000023 0.000001803 -0.000002179 36 1 0.000000157 0.000001209 -0.000002565 37 1 0.000000364 0.000000592 -0.000003618 38 1 -0.000000384 0.000001315 0.000001586 39 1 -0.000000366 0.000002347 0.000000568 40 1 0.000000329 -0.000001845 -0.000000627 41 1 -0.000000410 0.000002643 0.000000505 42 1 0.000000044 -0.000002956 0.000003079 43 1 0.000000646 -0.000003036 -0.000001881 44 1 -0.000000754 0.000000806 0.000005399 45 1 0.000000440 -0.000001788 -0.000001633 46 1 -0.000000199 0.000001919 -0.000000471 47 1 0.000000193 -0.000000455 -0.000001158 48 1 -0.000000446 0.000003268 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005399 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000037 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= -2.64D-11 DEPred=-1.17D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00078 0.00240 0.00337 0.00351 0.00534 Eigenvalues --- 0.00732 0.00968 0.01336 0.01461 0.01497 Eigenvalues --- 0.01745 0.01813 0.01907 0.02003 0.02019 Eigenvalues --- 0.02081 0.02088 0.02115 0.02122 0.02130 Eigenvalues --- 0.02143 0.02152 0.02162 0.02190 0.02201 Eigenvalues --- 0.02208 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02563 0.02959 0.03773 0.04531 Eigenvalues --- 0.04796 0.04927 0.05394 0.05515 0.05621 Eigenvalues --- 0.05653 0.05839 0.05993 0.06555 0.07252 Eigenvalues --- 0.07978 0.08262 0.08306 0.09417 0.12664 Eigenvalues --- 0.13834 0.15041 0.15526 0.15973 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16013 0.16031 Eigenvalues --- 0.16064 0.16088 0.16125 0.16263 0.17087 Eigenvalues --- 0.18118 0.18841 0.19599 0.20102 0.21992 Eigenvalues --- 0.22415 0.22730 0.23121 0.23891 0.24029 Eigenvalues --- 0.24100 0.24410 0.24915 0.24951 0.25034 Eigenvalues --- 0.25169 0.25484 0.25758 0.25927 0.26288 Eigenvalues --- 0.26722 0.28531 0.28695 0.29412 0.30660 Eigenvalues --- 0.31589 0.31833 0.32867 0.34431 0.34485 Eigenvalues --- 0.34561 0.34680 0.34742 0.34847 0.35040 Eigenvalues --- 0.35229 0.35436 0.35485 0.35510 0.35537 Eigenvalues --- 0.35625 0.35672 0.35702 0.36037 0.36084 Eigenvalues --- 0.36174 0.40861 0.41322 0.41695 0.41813 Eigenvalues --- 0.41941 0.42894 0.44172 0.44705 0.45240 Eigenvalues --- 0.45693 0.46152 0.46508 0.46843 0.47160 Eigenvalues --- 0.47220 0.48193 0.49400 0.49538 0.51117 Eigenvalues --- 0.51726 0.52933 0.53747 0.54994 0.59418 Eigenvalues --- 0.62125 0.64219 1.25534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.46837668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.55017 0.44983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 0.00000 2.06579 R22 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 -0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 -0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 -0.00000 0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 -0.00000 0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 -0.00000 0.00000 2.10094 A4 1.90643 -0.00000 -0.00000 0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 -0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 -0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 -0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A16 1.97917 -0.00000 -0.00000 0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 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2.07465 0.00000 -0.00000 0.00000 -0.00000 2.07465 A74 2.09738 0.00000 -0.00000 0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 0.00000 2.09287 A76 2.09825 -0.00000 -0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 -0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 -0.00000 0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 -0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 -0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 -0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 -0.00000 0.00000 0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 -0.00000 0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 -0.00000 0.00000 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0.00000 0.00611 D25 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 -0.00000 -0.00000 0.00000 -0.00000 0.00625 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 0.00000 -0.00000 0.00000 -0.00000 -0.00787 D29 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D30 -0.92236 -0.00000 0.00000 -0.00000 -0.00000 -0.92236 D31 1.25291 0.00000 0.00000 -0.00000 0.00000 1.25291 D32 -2.98310 -0.00000 0.00000 -0.00000 -0.00000 -2.98310 D33 -2.99005 -0.00000 0.00000 -0.00000 0.00000 -2.99005 D34 -0.81478 0.00000 0.00000 -0.00000 0.00000 -0.81478 D35 1.23240 -0.00000 0.00000 -0.00000 0.00000 1.23240 D36 1.17194 0.00000 0.00000 -0.00000 0.00000 1.17194 D37 -2.93598 0.00000 0.00000 -0.00000 0.00000 -2.93597 D38 -0.88880 -0.00000 0.00000 -0.00000 0.00000 -0.88880 D39 1.14987 0.00000 0.00000 0.00000 0.00000 1.14987 D40 -0.93642 -0.00000 0.00000 0.00000 0.00000 -0.93642 D41 -3.03654 0.00000 0.00000 0.00000 0.00000 -3.03654 D42 -3.08646 0.00000 0.00000 0.00000 0.00000 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0.00186 -0.00000 -0.00000 0.00000 -0.00000 0.00186 D80 -3.13957 -0.00000 -0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 -0.00000 -0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D84 -0.00754 0.00000 0.00000 -0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13864 -0.00000 -0.00000 -0.00000 -0.00000 -3.13865 D87 3.13922 0.00000 0.00000 -0.00000 0.00000 3.13922 D88 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D89 -3.07698 -0.00000 -0.00002 -0.00000 -0.00002 -3.07699 D90 0.06527 -0.00000 -0.00002 -0.00000 -0.00002 0.06525 D91 0.06715 -0.00000 -0.00002 -0.00000 -0.00002 0.06714 D92 -3.07379 -0.00000 -0.00002 -0.00000 -0.00002 -3.07381 D93 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D94 0.00175 0.00000 -0.00000 0.00000 0.00000 0.00175 D95 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D96 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 -0.00000 0.00000 -0.00000 0.00815 D103 0.00267 0.00000 -0.00000 0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 -0.00000 0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 -0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 -0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 -0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.083421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785102 2.573010 2 9 0 -3.575942 -1.125953 1.748582 3 9 0 -7.051387 -1.125026 -1.411083 4 8 0 -0.882150 0.266441 -1.285303 5 7 0 -2.115590 2.064143 0.705499 6 7 0 1.549896 -1.023392 0.242606 7 7 0 -1.794347 2.768368 -0.415999 8 7 0 -3.442153 3.817347 0.726060 9 7 0 8.661459 1.011305 -1.651981 10 6 0 -1.571929 -0.220246 -0.149370 11 6 0 -0.893977 -1.578997 0.258527 12 6 0 -1.436424 0.809747 1.008313 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817066 -2.549934 -0.934188 15 6 0 0.478253 -1.405637 0.870541 16 6 0 -3.986880 -0.904011 0.469163 17 6 0 -3.548267 -0.266484 -1.777161 18 6 0 2.663828 -0.995032 1.065034 19 6 0 -5.327197 -1.132321 0.191434 20 6 0 -4.886037 -0.481840 -2.108330 21 6 0 -3.098638 2.706280 1.366355 22 6 0 2.423530 -1.376952 2.363745 23 6 0 -5.753536 -0.911337 -1.112613 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620984 3.804830 -0.356639 26 6 0 5.141462 -0.594433 1.261490 27 6 0 4.024927 -0.131246 -0.833884 28 6 0 6.350349 -0.188755 0.714251 29 6 0 5.229254 0.276369 -1.392269 30 6 0 6.403536 0.251201 -0.620687 31 6 0 7.648665 0.670275 -1.189752 32 1 0 -1.535273 -2.019416 1.026506 33 1 0 -0.376972 1.023144 1.163577 34 1 0 -1.864324 0.423984 1.932566 35 1 0 -0.165978 -2.147805 -1.711270 36 1 0 -1.809388 -2.719931 -1.358779 37 1 0 -0.415362 -3.512141 -0.605505 38 1 0 -1.066910 1.224726 -1.353730 39 1 0 -2.850963 0.060751 -2.538580 40 1 0 -6.007417 -1.468683 0.964113 41 1 0 -5.253124 -0.322706 -3.115596 42 1 0 -3.519731 2.338870 2.291386 43 1 0 3.112712 -1.438324 3.192792 44 1 0 -2.623624 4.572575 -1.117856 45 1 0 5.124513 -0.935462 2.290779 46 1 0 3.117008 -0.112168 -1.424310 47 1 0 7.255027 -0.211773 1.311696 48 1 0 5.267184 0.615106 -2.421835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668650 4.289490 6.325463 0.000000 5 N 5.155648 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343472 8.759400 3.148495 4.814866 7 N 6.016604 4.798461 6.617038 2.801326 1.362676 8 N 7.243450 5.049720 6.482361 4.817482 2.198617 9 N 9.385264 12.879661 15.859240 9.579653 11.082011 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743187 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103215 6.412843 2.838924 5.066010 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437269 5.686006 19 C 6.570209 2.343426 2.353921 4.888326 4.560270 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043801 3.880712 6.165817 4.230475 1.347388 22 C 1.724365 6.036148 10.202296 5.190743 5.932498 23 C 7.535926 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226920 6.624420 25 C 7.160302 5.445780 6.711468 4.050451 2.100844 26 C 4.724799 8.747166 12.493588 6.596299 7.748675 27 C 4.999353 8.088991 11.135775 4.943818 6.700402 28 C 6.102536 10.023943 13.601477 7.517610 8.760580 29 C 6.319481 9.453196 12.360356 6.112348 7.844966 30 C 6.795677 10.348911 13.548198 7.315953 8.810280 31 C 8.223336 11.741040 14.810929 8.540902 10.043681 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341912 3.897981 7.469359 2.612435 2.077573 34 H 3.490566 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967428 2.554004 5.232807 36 H 4.789701 3.913715 5.479509 3.127872 5.219423 37 H 3.803961 4.607047 7.098177 3.867519 5.975321 38 H 5.274529 4.630904 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964481 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950929 3.507535 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238468 6.766761 44 H 8.093217 6.449543 7.221754 4.647963 3.142443 45 H 4.454132 8.719413 12.727618 7.093161 7.995614 46 H 4.932211 7.476000 10.218724 4.019444 6.054131 47 H 6.799630 10.878258 14.591815 8.554925 9.662078 48 H 7.142311 9.930989 12.481862 6.263193 8.147717 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674211 12.650154 0.000000 10 C 3.247227 3.008717 4.535006 10.416179 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444378 1.555467 13 C 4.697323 3.474568 4.468204 11.870334 1.542534 14 C 3.052488 5.432121 7.084475 10.150866 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759616 12.967196 2.584977 17 C 5.535669 3.760230 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474003 19 C 6.878146 5.297677 5.323385 14.271503 3.879441 20 C 6.873239 4.794412 5.348045 13.637170 3.858662 21 C 6.064828 2.209483 1.327574 12.259004 3.632192 22 C 2.321093 6.534611 8.004311 7.793689 4.859774 23 C 7.428950 5.449833 5.575272 14.552648 4.346410 24 C 2.463842 6.714888 8.607158 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695094 4.164699 26 C 3.757856 7.888463 9.665865 4.843251 6.870238 27 C 2.842628 6.515085 8.589651 4.844805 5.639262 28 C 4.895245 8.738313 10.580269 3.518583 7.969274 29 C 4.230823 7.516257 9.603080 3.519604 6.931631 30 C 5.091923 8.578071 10.557875 2.596063 8.003277 31 C 6.489617 9.704182 11.686772 1.164350 9.321737 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957924 2.747693 4.170652 9.466823 2.167435 34 H 4.075262 3.319156 3.931936 11.134902 2.198860 35 H 2.833048 5.338359 7.228897 9.375881 2.851616 36 H 4.089922 5.568706 7.053261 11.119655 2.787020 37 H 3.282591 6.432908 8.040892 10.195360 3.518846 38 H 3.801316 1.947135 4.085216 9.735280 1.947684 39 H 5.317698 3.599024 5.011925 11.585571 2.724557 40 H 7.604725 6.132477 5.880422 15.105304 4.740463 41 H 7.619026 5.367094 5.931102 14.054799 4.728656 42 H 6.418990 3.239036 2.154567 12.872217 4.037363 43 H 3.364248 7.402625 8.756318 7.762802 5.882145 44 H 7.112241 2.106055 2.154156 11.845717 5.001516 45 H 4.120756 8.301543 9.920953 5.643160 7.162974 46 H 2.462676 5.782351 7.942781 5.661710 4.860379 47 H 5.860905 9.682837 11.445805 3.501050 8.947064 48 H 4.858204 7.650172 9.798784 3.502963 7.255025 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944836 2.547153 3.672467 6.174614 5.472462 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558387 24 C 4.961558 5.591964 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185484 26 C 6.196921 6.730855 8.383476 6.644475 4.749359 27 C 5.242610 5.839992 7.099702 5.413410 4.136185 28 C 7.390584 7.856037 9.488038 7.724271 5.998895 29 C 6.607683 7.104825 8.370367 6.689978 5.524623 30 C 7.574717 8.026866 9.489837 7.751240 6.330706 31 C 8.951730 9.348250 10.790285 9.061107 7.743966 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563855 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775411 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658976 43 H 4.968225 5.524528 7.246709 5.806100 3.512021 44 H 6.536661 4.482066 5.098838 7.350342 7.022420 45 H 6.384858 6.909151 8.651805 6.950489 4.881175 46 H 4.590374 5.244170 6.256792 4.654015 3.728596 47 H 8.329751 8.756533 10.470763 8.698832 6.895259 48 H 7.068121 7.532739 8.616781 7.017740 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855401 4.591489 5.043049 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307500 9.221421 25 C 4.972002 4.410593 7.279359 5.656804 5.155039 26 C 9.167892 9.211533 2.517488 10.536943 10.579183 27 C 8.153781 7.632911 2.490905 9.461271 9.008463 28 C 10.364843 10.207633 3.789930 11.727265 11.589187 29 C 9.476040 8.802710 3.773090 10.767134 10.168910 30 C 10.511090 10.032138 4.287209 11.839922 11.410736 31 C 11.858173 11.251393 5.718908 13.173079 12.621011 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132128 4.823938 4.176735 5.126413 35 H 4.571718 3.870864 4.128505 5.593717 5.021161 36 H 3.373487 3.036140 5.372132 4.159165 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925770 4.969523 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749000 4.831331 7.131286 4.441385 5.401917 43 H 7.622851 8.392990 2.219315 8.962916 9.643483 44 H 5.862601 4.970527 7.982506 6.447433 5.625537 45 H 9.291757 9.602748 2.749722 10.662281 10.943905 46 H 7.394422 6.676392 2.679860 8.657710 8.040726 47 H 11.294668 11.236334 4.664060 12.665495 12.616456 48 H 9.813424 8.882848 4.639856 11.050954 10.217117 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829239 2.544865 9.850678 0.000000 25 C 2.098493 7.726479 5.711970 7.948390 0.000000 26 C 8.877215 3.035533 11.155169 1.407115 9.067934 27 C 7.977329 3.786963 9.813489 1.406565 7.738772 28 C 9.904030 4.421827 12.262284 2.431996 9.878276 29 C 9.103200 4.971237 11.050363 2.432367 8.668841 30 C 10.013344 5.234326 12.222434 2.813037 9.702575 31 C 11.233143 6.642327 13.495423 4.244750 10.769643 32 H 4.989170 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878617 6.150667 4.666770 3.883867 34 H 2.655749 4.670650 5.116852 6.078344 4.152483 35 H 6.452474 4.889327 5.753960 4.937973 6.579966 36 H 6.207438 5.794685 4.346024 6.429293 6.650976 37 H 7.053862 4.629772 5.959652 5.384819 7.646226 38 H 3.704293 5.724642 5.156100 5.649566 3.172739 39 H 4.723207 7.343027 3.376873 7.483337 4.339571 40 H 5.104225 8.546827 2.165152 10.016716 6.404861 41 H 5.822753 9.490291 2.146821 9.898796 5.619302 42 H 1.080736 7.009630 5.209697 8.222029 3.157343 43 H 7.687294 1.079842 9.870390 2.952233 8.541920 44 H 3.143247 8.543546 6.314243 8.509141 1.081153 45 H 9.040854 2.737799 11.398053 2.167582 9.458960 46 H 7.373311 4.053387 8.911924 2.150086 7.029036 47 H 10.757156 5.080140 13.251015 3.414197 10.791295 48 H 9.418619 5.912397 11.202695 3.414756 8.755717 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751457 4.969827 6.850360 6.206430 7.053706 34 H 7.111157 6.530299 8.327100 7.835507 8.654852 35 H 6.278471 4.732864 7.223819 5.923421 7.078355 36 H 7.726439 6.404376 8.791224 7.649929 8.764959 37 H 6.548052 5.585586 7.652549 6.843500 7.788475 38 H 6.978009 5.294876 7.828807 6.367303 7.569192 39 H 8.874043 7.086657 9.762546 8.163970 9.453059 40 H 11.187057 10.279565 12.426384 11.612946 12.629384 41 H 11.281850 9.556416 12.219913 10.639971 11.934473 42 H 9.202240 8.531744 10.309933 9.714317 10.550344 43 H 2.925390 4.330671 4.264608 5.333170 5.312874 44 H 9.625789 8.149221 10.322745 8.955466 10.020532 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370992 3.258470 0.000000 34 H 10.015313 2.626676 1.778357 0.000000 35 H 8.323593 3.063800 4.285345 4.772423 0.000000 36 H 10.048722 2.501088 4.735473 4.551942 1.775492 37 H 9.102883 2.479090 4.868258 4.902487 1.773788 38 H 8.734733 4.050845 2.617916 3.475170 3.509057 39 H 10.603444 4.332201 4.555523 4.593097 3.573696 40 H 13.989383 4.506358 6.160430 4.656749 6.460750 41 H 13.082471 5.818784 6.625669 6.125802 5.584100 42 H 11.816750 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728047 5.461433 5.941633 44 H 10.988768 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864845 5.947525 7.128832 6.743550 46 H 4.604688 5.593551 4.493771 6.030733 3.873521 47 H 2.681454 8.978769 7.732682 9.162545 8.243656 48 H 2.681888 8.068779 6.699117 8.357975 6.136598 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737900 43 H 6.825422 5.583465 6.725470 8.406026 9.388540 44 H 7.341775 8.396521 3.699606 4.735682 7.230592 45 H 8.036329 6.761505 7.502172 9.376745 11.223378 46 H 5.574414 4.970704 4.392885 6.073563 9.528894 47 H 9.776805 8.567553 8.855658 10.818037 13.326405 48 H 7.894962 7.254279 6.452383 8.137890 11.955060 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904998 4.173174 9.360456 0.000000 45 H 11.717496 9.243603 2.261379 10.099054 0.000000 46 H 8.541890 7.991263 4.803783 7.415900 4.302299 47 H 13.269027 11.115799 4.711871 11.241906 2.453859 48 H 10.584786 10.119076 6.354712 8.923384 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376434844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3506 3074. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2319 1080. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000607 -0.000002672 -0.000001923 2 9 0.000000379 -0.000002365 -0.000000612 3 9 -0.000000085 0.000000566 -0.000000107 4 8 -0.000000242 0.000001272 0.000000512 5 7 -0.000000165 -0.000001020 0.000002568 6 7 0.000000143 -0.000000069 -0.000001230 7 7 -0.000000510 0.000000146 0.000003448 8 7 -0.000000503 -0.000001135 0.000004712 9 7 -0.000000393 0.000002906 -0.000000044 10 6 -0.000000016 -0.000000050 0.000000140 11 6 0.000000221 -0.000000396 -0.000001473 12 6 0.000000005 -0.000001234 0.000001178 13 6 -0.000000028 0.000000091 0.000000002 14 6 0.000000195 0.000000882 -0.000002531 15 6 0.000000316 -0.000000892 -0.000001500 16 6 0.000000217 -0.000001046 -0.000000290 17 6 -0.000000226 0.000001426 0.000000338 18 6 0.000000261 -0.000000816 -0.000001327 19 6 0.000000145 -0.000000929 -0.000000359 20 6 -0.000000237 0.000001608 0.000000281 21 6 -0.000000057 -0.000002045 0.000003442 22 6 0.000000497 -0.000002249 -0.000001709 23 6 -0.000000023 0.000000427 -0.000000064 24 6 0.000000128 -0.000000026 -0.000001084 25 6 -0.000000468 -0.000000019 0.000004488 26 6 0.000000300 -0.000000687 -0.000001257 27 6 -0.000000128 0.000001426 -0.000000646 28 6 0.000000113 0.000000057 -0.000001009 29 6 -0.000000239 0.000002180 -0.000000350 30 6 -0.000000133 0.000001498 -0.000000529 31 6 -0.000000244 0.000002289 -0.000000288 32 1 0.000000409 -0.000001325 -0.000001854 33 1 -0.000000002 -0.000001322 0.000001255 34 1 0.000000220 -0.000002340 0.000000812 35 1 0.000000030 0.000001805 -0.000002188 36 1 0.000000156 0.000001209 -0.000002566 37 1 0.000000370 0.000000578 -0.000003618 38 1 -0.000000349 0.000001292 0.000001556 39 1 -0.000000388 0.000002334 0.000000581 40 1 0.000000320 -0.000001849 -0.000000615 41 1 -0.000000416 0.000002639 0.000000506 42 1 -0.000000016 -0.000002940 0.000003143 43 1 0.000000636 -0.000003030 -0.000001904 44 1 -0.000000789 0.000000867 0.000005385 45 1 0.000000438 -0.000001810 -0.000001644 46 1 -0.000000203 0.000001938 -0.000000463 47 1 0.000000200 -0.000000473 -0.000001170 48 1 -0.000000444 0.000003298 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005385 RMS 0.000001477 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 0.000000019 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= -1.64D-11 DEPred=-5.08D-12 R= 3.22D+00 Trust test= 3.22D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00081 0.00241 0.00332 0.00373 0.00530 Eigenvalues --- 0.00730 0.00968 0.01330 0.01455 0.01489 Eigenvalues --- 0.01746 0.01810 0.01901 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02142 0.02152 0.02162 0.02189 0.02199 Eigenvalues --- 0.02206 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02569 0.02956 0.03772 0.04620 Eigenvalues --- 0.04786 0.04914 0.05401 0.05514 0.05622 Eigenvalues --- 0.05687 0.05841 0.05953 0.06551 0.07255 Eigenvalues --- 0.07984 0.08229 0.08304 0.09420 0.12650 Eigenvalues --- 0.13827 0.15068 0.15513 0.15973 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16030 Eigenvalues --- 0.16066 0.16085 0.16125 0.16260 0.17067 Eigenvalues --- 0.18117 0.18840 0.19633 0.20260 0.21993 Eigenvalues --- 0.22428 0.22749 0.23079 0.23889 0.24051 Eigenvalues --- 0.24058 0.24414 0.24915 0.24952 0.25042 Eigenvalues --- 0.25172 0.25487 0.25758 0.25935 0.26295 Eigenvalues --- 0.26695 0.28515 0.28729 0.29449 0.30639 Eigenvalues --- 0.31537 0.31838 0.33249 0.34429 0.34473 Eigenvalues --- 0.34561 0.34694 0.34737 0.34862 0.35045 Eigenvalues --- 0.35231 0.35436 0.35478 0.35504 0.35537 Eigenvalues --- 0.35625 0.35673 0.35702 0.36031 0.36087 Eigenvalues --- 0.36266 0.40874 0.41294 0.41696 0.41835 Eigenvalues --- 0.41939 0.42874 0.44176 0.44628 0.45245 Eigenvalues --- 0.45707 0.46149 0.46466 0.46837 0.47153 Eigenvalues --- 0.47225 0.48198 0.49424 0.49538 0.51009 Eigenvalues --- 0.51304 0.52837 0.53743 0.54965 0.59585 Eigenvalues --- 0.62121 0.64186 1.25547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.32940713D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.11989144D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 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2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.489010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785096 2.573019 2 9 0 -3.575945 -1.125944 1.748585 3 9 0 -7.051385 -1.125033 -1.411085 4 8 0 -0.882148 0.266433 -1.285302 5 7 0 -2.115590 2.064146 0.705488 6 7 0 1.549895 -1.023391 0.242611 7 7 0 -1.794344 2.768364 -0.416013 8 7 0 -3.442150 3.817353 0.726039 9 7 0 8.661453 1.011318 -1.651982 10 6 0 -1.571929 -0.220248 -0.149368 11 6 0 -0.893978 -1.578997 0.258537 12 6 0 -1.436425 0.809751 1.008310 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817068 -2.549941 -0.934173 15 6 0 0.478253 -1.405635 0.870549 16 6 0 -3.986881 -0.904009 0.469165 17 6 0 -3.548264 -0.266494 -1.777161 18 6 0 2.663828 -0.995032 1.065038 19 6 0 -5.327198 -1.132320 0.191435 20 6 0 -4.886034 -0.481852 -2.108332 21 6 0 -3.098637 2.706288 1.366341 22 6 0 2.423532 -1.376949 2.363750 23 6 0 -5.753535 -0.911343 -1.112614 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620980 3.804828 -0.356659 26 6 0 5.141473 -0.594487 1.261472 27 6 0 4.024914 -0.131192 -0.833865 28 6 0 6.350358 -0.188805 0.714234 29 6 0 5.229239 0.276428 -1.392250 30 6 0 6.403532 0.251207 -0.620687 31 6 0 7.648660 0.670284 -1.189752 32 1 0 -1.535274 -2.019412 1.026518 33 1 0 -0.376973 1.023148 1.163575 34 1 0 -1.864327 0.423993 1.932565 35 1 0 -0.165980 -2.147817 -1.711258 36 1 0 -1.809390 -2.719939 -1.358763 37 1 0 -0.415364 -3.512146 -0.605484 38 1 0 -1.066908 1.224718 -1.353735 39 1 0 -2.850958 0.060737 -2.538581 40 1 0 -6.007419 -1.468678 0.964115 41 1 0 -5.253119 -0.322723 -3.115599 42 1 0 -3.519732 2.338884 2.291373 43 1 0 3.112716 -1.438315 3.192797 44 1 0 -2.623617 4.572569 -1.117880 45 1 0 5.124533 -0.935564 2.290746 46 1 0 3.116986 -0.112073 -1.424276 47 1 0 7.255045 -0.211865 1.311663 48 1 0 5.267160 0.615207 -2.421802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463828 0.000000 3 F 8.794693 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155653 3.660242 6.246025 2.952354 0.000000 6 N 2.575441 5.343474 8.759398 3.148492 4.814865 7 N 6.016607 4.798461 6.617038 2.801325 1.362676 8 N 7.243455 5.049721 6.482365 4.817482 2.198617 9 N 9.385264 12.879661 15.859234 9.579646 11.082002 10 C 3.912037 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743191 2.978669 6.412850 2.421378 1.458243 13 C 5.064397 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103214 6.412840 2.838924 5.066009 15 C 1.767061 4.157607 7.872740 3.048638 4.335279 16 C 5.267601 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278467 10.026637 4.437267 5.686008 19 C 6.570214 2.343426 2.353921 4.888326 4.560271 20 C 7.450217 4.123955 2.364018 4.155528 4.698410 21 C 6.043808 3.880713 6.165820 4.230475 1.347388 22 C 1.724365 6.036154 10.202299 5.190742 5.932503 23 C 7.535930 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657024 11.188020 5.226917 6.624420 25 C 7.160306 5.445781 6.711471 4.050451 2.100844 26 C 4.724799 8.747177 12.493591 6.596306 7.748703 27 C 4.999352 8.088983 11.135767 4.943800 6.700366 28 C 6.102536 10.023952 13.601479 7.517615 8.760602 29 C 6.319480 9.453188 12.360347 6.112331 7.844932 30 C 6.795676 10.348911 13.548194 7.315947 8.810274 31 C 8.223335 11.741040 14.810924 8.540896 10.043672 32 H 2.778627 2.341795 6.096663 3.316048 4.137061 33 H 3.341916 3.897982 7.469360 2.612435 2.077573 34 H 3.490573 2.316418 6.362786 3.368110 2.063723 35 H 4.398456 4.964131 6.967424 2.554004 5.232807 36 H 4.789700 3.913713 5.479505 3.127874 5.219422 37 H 3.803958 4.607046 7.098174 3.867519 5.975321 38 H 5.274531 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883092 40 H 6.964487 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950937 3.507536 6.178955 4.903519 2.135913 43 H 2.456338 6.849928 11.162563 6.238467 6.766766 44 H 8.093220 6.449543 7.221757 4.647962 3.142443 45 H 4.454132 8.719432 12.727625 7.093175 7.995666 46 H 4.932210 7.475983 10.218710 4.019410 6.054063 47 H 6.799630 10.878272 14.591819 8.554935 9.662116 48 H 7.142310 9.930975 12.481849 6.263168 8.147660 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674199 12.650139 0.000000 10 C 3.247225 3.008716 4.535006 10.416175 0.000000 11 C 2.506285 4.490570 5.986011 10.082960 1.572323 12 C 3.586755 2.448054 3.626055 10.444372 1.555467 13 C 4.697322 3.474568 4.468206 11.870330 1.542534 14 C 3.052489 5.432120 7.084475 10.150870 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367732 4.759619 12.967193 2.584977 17 C 5.535666 3.760230 4.791146 12.277038 2.560811 18 C 1.384932 6.019299 7.781833 6.883250 4.474003 19 C 6.878146 5.297677 5.323389 14.271500 3.879441 20 C 6.873236 4.794413 5.348048 13.637163 3.858662 21 C 6.064827 2.209483 1.327574 12.258993 3.632192 22 C 2.321093 6.534614 8.004317 7.793688 4.859776 23 C 7.428948 5.449834 5.575276 14.552643 4.346410 24 C 2.463842 6.714886 8.607157 5.409098 5.579326 25 C 6.408356 1.327067 1.358938 11.695078 4.164699 26 C 3.757854 7.888490 9.665898 4.843251 6.870246 27 C 2.842629 6.515043 8.589607 4.844805 5.639248 28 C 4.895244 8.738334 10.580295 3.518583 7.969280 29 C 4.230824 7.516216 9.603035 3.519604 6.931618 30 C 5.091923 8.578062 10.557865 2.596063 8.003274 31 C 6.489617 9.704171 11.686760 1.164350 9.321733 32 H 3.335391 5.007076 6.147705 10.969637 2.149660 33 H 2.957924 2.747694 4.170651 9.466818 2.167435 34 H 4.075264 3.319155 3.931936 11.134898 2.198860 35 H 2.833048 5.338358 7.228897 9.375885 2.851616 36 H 4.089922 5.568705 7.053261 11.119658 2.787020 37 H 3.282592 6.432907 8.040892 10.195366 3.518846 38 H 3.801312 1.947133 4.085216 9.735270 1.947684 39 H 5.317694 3.599024 5.011927 11.585563 2.724557 40 H 7.604725 6.132477 5.880426 15.105302 4.740463 41 H 7.619023 5.367095 5.931106 14.054791 4.728656 42 H 6.418990 3.239036 2.154567 12.872208 4.037363 43 H 3.364248 7.402627 8.756323 7.762800 5.882146 44 H 7.112237 2.106055 2.154156 11.845699 5.001516 45 H 4.120753 8.301595 9.921017 5.643160 7.162990 46 H 2.462680 5.782273 7.942702 5.661710 4.860352 47 H 5.860903 9.682876 11.445852 3.501049 8.947075 48 H 4.858206 7.650106 9.798711 3.502963 7.255004 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837469 4.511115 17 C 3.593322 3.657461 1.400548 3.658441 4.951853 18 C 3.694515 4.480238 5.950371 4.304790 2.232299 19 C 4.456171 4.424595 2.458227 4.859827 5.851423 20 C 4.768889 4.825090 2.447648 4.712974 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472464 22 C 3.934288 4.638765 6.242210 4.770083 2.452465 23 C 5.093241 5.108612 2.803936 5.204378 6.558387 24 C 4.961558 5.591965 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196919 6.730877 8.383482 6.644461 4.749358 27 C 5.242612 5.839966 7.099690 5.413427 4.136186 28 C 7.390582 7.856054 9.488042 7.724261 5.998894 29 C 6.607684 7.104801 8.370356 6.689994 5.524623 30 C 7.574717 8.026863 9.489834 7.751243 6.330706 31 C 8.951730 9.348245 10.790281 9.061110 7.743966 32 H 1.093170 2.830947 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836167 4.261364 3.156437 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775409 39 H 3.787131 3.891318 2.134659 3.677835 4.985585 40 H 5.163070 5.107561 3.433475 5.631374 6.486653 41 H 5.653771 5.732039 3.432499 5.421961 7.064750 42 H 5.135834 2.885250 3.971678 6.450515 5.658979 43 H 4.968226 5.524533 7.246712 5.806099 3.512022 44 H 6.536661 4.482065 5.098840 7.350341 7.022419 45 H 6.384853 6.909192 8.651818 6.950463 4.881172 46 H 4.590377 5.244119 6.256771 4.654050 3.728598 47 H 8.329748 8.756562 10.470772 8.698815 6.895258 48 H 7.068124 7.532700 8.616764 7.017766 6.152806 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824675 4.349851 6.855403 4.591492 5.043052 22 C 6.701233 7.351367 1.374866 8.053112 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850347 1.474339 9.307500 9.221417 25 C 4.972003 4.410595 7.279359 5.656806 5.155042 26 C 9.167900 9.211536 2.517488 10.536950 10.579185 27 C 8.153771 7.632898 2.490905 9.461262 9.008452 28 C 10.364849 10.207635 3.789930 11.727270 11.589187 29 C 9.476031 8.802697 3.773090 10.767125 10.168899 30 C 10.511089 10.032133 4.287209 11.839920 11.410730 31 C 11.858171 11.251387 5.718907 13.173076 12.621004 32 H 2.750480 3.871106 4.322418 3.982835 4.839315 33 H 4.150612 4.513114 3.650922 5.485966 5.770791 34 H 2.900063 4.132128 4.823943 4.176735 5.126414 35 H 4.571716 3.870860 4.128503 5.593714 5.021157 36 H 3.373484 3.036138 5.372131 4.159161 3.877709 37 H 4.551152 4.660702 4.313692 5.515864 5.606079 38 H 4.047306 2.925771 4.969521 5.108155 4.250591 39 H 3.356723 1.083086 6.671850 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749002 4.831333 7.131290 4.441388 5.401919 43 H 7.622855 8.392991 2.219315 8.962921 9.643484 44 H 5.862602 4.970529 7.982505 6.447435 5.625540 45 H 9.291771 9.602756 2.749721 10.662293 10.943911 46 H 7.394404 6.676371 2.679861 8.657694 8.040709 47 H 11.294679 11.236339 4.664059 12.665504 12.616460 48 H 9.813409 8.882830 4.639856 11.050941 10.217101 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126495 8.897545 0.000000 24 C 7.829239 2.544865 9.850676 0.000000 25 C 2.098493 7.726482 5.711973 7.948387 0.000000 26 C 8.877247 3.035534 11.155172 1.407115 9.067965 27 C 7.977291 3.786962 9.813480 1.406565 7.738726 28 C 9.904055 4.421827 12.262286 2.431996 9.878300 29 C 9.103162 4.971236 11.050354 2.432367 8.668794 30 C 10.013337 5.234325 12.222429 2.813036 9.702564 31 C 11.233134 6.642326 13.495418 4.244750 10.769629 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878622 6.150667 4.666772 3.883867 34 H 2.655749 4.670658 5.116852 6.078347 4.152483 35 H 6.452474 4.889325 5.753956 4.937972 6.579965 36 H 6.207438 5.794683 4.346020 6.429293 6.650976 37 H 7.053862 4.629768 5.959649 5.384819 7.646226 38 H 3.704292 5.724643 5.156100 5.649563 3.172738 39 H 4.723208 7.343026 3.376873 7.483332 4.339573 40 H 5.104227 8.546831 2.165152 10.016717 6.404864 41 H 5.822756 9.490291 2.146821 9.898792 5.619305 42 H 1.080736 7.009638 5.209700 8.222031 3.157344 43 H 7.687300 1.079842 9.870393 2.952232 8.541923 44 H 3.143247 8.543549 6.314246 8.509136 1.081153 45 H 9.040914 2.737801 11.398061 2.167582 9.459019 46 H 7.373240 4.053386 8.911908 2.150086 7.028953 47 H 10.757200 5.080141 13.251020 3.414197 10.791339 48 H 9.418557 5.912396 11.202680 3.414756 8.755641 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751484 4.969796 6.850381 6.206403 7.053703 34 H 7.111181 6.530277 8.327118 7.835486 8.654851 35 H 6.278456 4.732883 7.223808 5.923438 7.078357 36 H 7.726427 6.404391 8.791214 7.649943 8.764961 37 H 6.548031 5.585614 7.652533 6.843526 7.788479 38 H 6.978023 5.294847 7.828817 6.367276 7.569184 39 H 8.874045 7.086643 9.762545 8.163956 9.453051 40 H 11.187065 10.279557 12.426390 11.612938 12.629383 41 H 11.281850 9.556405 12.219911 10.639960 11.934466 42 H 9.202272 8.531709 10.309959 9.714283 10.550339 43 H 2.925391 4.330668 4.264608 5.333167 5.312872 44 H 9.625819 8.149171 10.322769 8.955415 10.020519 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370988 3.258468 0.000000 34 H 10.015310 2.626675 1.778357 0.000000 35 H 8.323596 3.063800 4.285347 4.772424 0.000000 36 H 10.048725 2.501088 4.735473 4.551941 1.775492 37 H 9.102889 2.479090 4.868258 4.902487 1.773788 38 H 8.734724 4.050846 2.617917 3.475169 3.509058 39 H 10.603436 4.332202 4.555524 4.593097 3.573693 40 H 13.989381 4.506360 6.160431 4.656749 6.460747 41 H 13.082463 5.818784 6.625670 6.125802 5.584095 42 H 11.816743 4.953046 3.588875 2.556544 6.884706 43 H 6.650392 5.160838 4.728051 5.461440 5.941632 44 H 10.988752 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864840 5.947573 7.128874 6.743524 46 H 4.604688 5.593556 4.493712 6.030691 3.873561 47 H 2.681454 8.978767 7.732715 9.162575 8.243638 48 H 2.681888 8.068782 6.699074 8.357942 6.136627 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195152 4.736504 2.437529 0.000000 40 H 4.958313 6.157149 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381976 4.737903 43 H 6.825421 5.583463 6.725470 8.406024 9.388546 44 H 7.341776 8.396520 3.699605 4.735684 7.230594 45 H 8.036304 6.761463 7.502199 9.376751 11.223391 46 H 5.574445 4.970757 4.392830 6.073541 9.528880 47 H 9.776788 8.567526 8.855677 10.818040 13.326415 48 H 7.894987 7.254319 6.452340 8.137870 11.955047 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685646 0.000000 44 H 5.905002 4.173174 9.360458 0.000000 45 H 11.717499 9.243663 2.261385 10.099113 0.000000 46 H 8.541873 7.991199 4.803780 7.415813 4.302299 47 H 13.269028 11.115843 4.711872 11.241951 2.453860 48 H 10.584769 10.119019 6.354708 8.923301 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377147534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3580. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3638 2875. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3580. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000577 -0.000002793 -0.000001924 2 9 0.000000417 -0.000002370 -0.000000581 3 9 -0.000000037 0.000000572 -0.000000099 4 8 -0.000000209 0.000001197 0.000000506 5 7 -0.000000269 -0.000001225 0.000002758 6 7 0.000000204 -0.000000118 -0.000001148 7 7 -0.000000263 0.000000403 0.000003221 8 7 -0.000000242 -0.000001430 0.000004644 9 7 -0.000000458 0.000002885 -0.000000020 10 6 0.000000023 -0.000000116 0.000000017 11 6 0.000000233 -0.000000387 -0.000001460 12 6 0.000000063 -0.000001447 0.000001136 13 6 0.000000015 0.000000120 0.000000095 14 6 0.000000198 0.000000886 -0.000002507 15 6 0.000000314 -0.000000784 -0.000001500 16 6 0.000000132 -0.000001046 -0.000000280 17 6 -0.000000256 0.000001440 0.000000263 18 6 0.000000301 -0.000000825 -0.000001452 19 6 0.000000141 -0.000000924 -0.000000409 20 6 -0.000000276 0.000001605 0.000000286 21 6 -0.000000298 -0.000001573 0.000003445 22 6 0.000000505 -0.000002139 -0.000001763 23 6 -0.000000047 0.000000414 -0.000000009 24 6 0.000000134 -0.000000034 -0.000001073 25 6 -0.000000815 0.000000066 0.000004644 26 6 0.000000122 -0.000000690 -0.000001318 27 6 -0.000000139 0.000001372 -0.000000511 28 6 0.000000074 0.000000017 -0.000000857 29 6 -0.000000404 0.000002153 -0.000000426 30 6 -0.000000209 0.000001480 -0.000000524 31 6 0.000000058 0.000002385 -0.000000412 32 1 0.000000392 -0.000001325 -0.000001836 33 1 0.000000060 -0.000001304 0.000001251 34 1 0.000000176 -0.000002340 0.000000853 35 1 0.000000033 0.000001804 -0.000002190 36 1 0.000000156 0.000001200 -0.000002573 37 1 0.000000373 0.000000581 -0.000003627 38 1 -0.000000388 0.000001343 0.000001575 39 1 -0.000000369 0.000002351 0.000000558 40 1 0.000000335 -0.000001844 -0.000000625 41 1 -0.000000402 0.000002646 0.000000506 42 1 0.000000045 -0.000002963 0.000003097 43 1 0.000000631 -0.000003036 -0.000001865 44 1 -0.000000758 0.000000800 0.000005417 45 1 0.000000464 -0.000001763 -0.000001629 46 1 -0.000000175 0.000001910 -0.000000476 47 1 0.000000246 -0.000000432 -0.000001149 48 1 -0.000000408 0.000003277 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005417 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000054 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 103 DE= 3.23D-11 DEPred=-4.49D-12 R=-7.19D+00 Trust test=-7.19D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00091 0.00239 0.00329 0.00345 0.00532 Eigenvalues --- 0.00731 0.00967 0.01336 0.01463 0.01501 Eigenvalues --- 0.01745 0.01808 0.01912 0.02003 0.02019 Eigenvalues --- 0.02081 0.02088 0.02116 0.02122 0.02130 Eigenvalues --- 0.02143 0.02152 0.02162 0.02190 0.02201 Eigenvalues --- 0.02213 0.02229 0.02236 0.02273 0.02400 Eigenvalues --- 0.02448 0.02552 0.02958 0.03767 0.04456 Eigenvalues --- 0.04798 0.04927 0.05381 0.05514 0.05596 Eigenvalues --- 0.05623 0.05839 0.05977 0.06557 0.07242 Eigenvalues --- 0.07966 0.08275 0.08304 0.09420 0.12653 Eigenvalues --- 0.13816 0.15041 0.15484 0.15973 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16014 0.16034 Eigenvalues --- 0.16065 0.16087 0.16122 0.16264 0.17083 Eigenvalues --- 0.18116 0.18789 0.19553 0.20115 0.21991 Eigenvalues --- 0.22422 0.22736 0.23131 0.23889 0.24039 Eigenvalues --- 0.24116 0.24404 0.24916 0.24950 0.25035 Eigenvalues --- 0.25163 0.25481 0.25760 0.25934 0.26288 Eigenvalues --- 0.26712 0.28525 0.28698 0.29438 0.30608 Eigenvalues --- 0.31549 0.31848 0.32877 0.34429 0.34465 Eigenvalues --- 0.34563 0.34682 0.34740 0.34835 0.35044 Eigenvalues --- 0.35238 0.35437 0.35496 0.35507 0.35537 Eigenvalues --- 0.35627 0.35675 0.35701 0.36035 0.36082 Eigenvalues --- 0.36192 0.40922 0.41386 0.41609 0.41897 Eigenvalues --- 0.41938 0.42869 0.44157 0.44656 0.45286 Eigenvalues --- 0.45716 0.46147 0.46463 0.46848 0.47165 Eigenvalues --- 0.47217 0.48211 0.49404 0.49543 0.51110 Eigenvalues --- 0.51706 0.52950 0.53741 0.54946 0.59318 Eigenvalues --- 0.62041 0.64206 1.25639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.72029226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.22659 0.77341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 0.00000 2.05812 R24 2.64261 0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 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D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 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 0.000023 0.000004 NO Predicted change in Energy=-1.975220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785101 2.573012 2 9 0 -3.575943 -1.125952 1.748582 3 9 0 -7.051387 -1.125027 -1.411083 4 8 0 -0.882150 0.266439 -1.285302 5 7 0 -2.115590 2.064144 0.705496 6 7 0 1.549896 -1.023392 0.242607 7 7 0 -1.794345 2.768367 -0.416002 8 7 0 -3.442152 3.817349 0.726055 9 7 0 8.661457 1.011309 -1.651981 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893978 -1.578997 0.258529 12 6 0 -1.436424 0.809747 1.008312 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817066 -2.549936 -0.934185 15 6 0 0.478253 -1.405637 0.870543 16 6 0 -3.986880 -0.904011 0.469164 17 6 0 -3.548266 -0.266486 -1.777161 18 6 0 2.663828 -0.995033 1.065035 19 6 0 -5.327197 -1.132321 0.191434 20 6 0 -4.886037 -0.481842 -2.108331 21 6 0 -3.098637 2.706282 1.366352 22 6 0 2.423530 -1.376952 2.363746 23 6 0 -5.753536 -0.911338 -1.112613 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620982 3.804829 -0.356643 26 6 0 5.141464 -0.594445 1.261486 27 6 0 4.024923 -0.131234 -0.833880 28 6 0 6.350351 -0.188765 0.714247 29 6 0 5.229250 0.276383 -1.392264 30 6 0 6.403534 0.251203 -0.620687 31 6 0 7.648663 0.670278 -1.189752 32 1 0 -1.535274 -2.019416 1.026509 33 1 0 -0.376972 1.023144 1.163577 34 1 0 -1.864325 0.423986 1.932566 35 1 0 -0.165979 -2.147808 -1.711268 36 1 0 -1.809388 -2.719933 -1.358775 37 1 0 -0.415363 -3.512143 -0.605500 38 1 0 -1.066909 1.224724 -1.353731 39 1 0 -2.850962 0.060748 -2.538580 40 1 0 -6.007417 -1.468682 0.964114 41 1 0 -5.253123 -0.322709 -3.115596 42 1 0 -3.519731 2.338874 2.291383 43 1 0 3.112713 -1.438322 3.192793 44 1 0 -2.623621 4.572573 -1.117862 45 1 0 5.124517 -0.935485 2.290772 46 1 0 3.117003 -0.112146 -1.424302 47 1 0 7.255031 -0.211793 1.311688 48 1 0 5.267178 0.615129 -2.421828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155649 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148494 4.814865 7 N 6.016604 4.798462 6.617038 2.801326 1.362676 8 N 7.243451 5.049721 6.482362 4.817482 2.198617 9 N 9.385264 12.879661 15.859238 9.579651 11.082008 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743188 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103215 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043803 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190743 5.932499 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624419 25 C 7.160303 5.445781 6.711469 4.050451 2.100844 26 C 4.724800 8.747168 12.493589 6.596300 7.748681 27 C 4.999352 8.088989 11.135773 4.943814 6.700393 28 C 6.102536 10.023945 13.601478 7.517611 8.760584 29 C 6.319481 9.453194 12.360354 6.112344 7.844957 30 C 6.795677 10.348911 13.548197 7.315951 8.810278 31 C 8.223336 11.741040 14.810928 8.540901 10.043678 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341913 3.897981 7.469360 2.612435 2.077573 34 H 3.490568 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967427 2.554004 5.232807 36 H 4.789701 3.913715 5.479509 3.127873 5.219423 37 H 3.803961 4.607047 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950932 3.507536 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162561 6.238468 6.766762 44 H 8.093218 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719418 12.727619 7.093164 7.995625 46 H 4.932211 7.475996 10.218721 4.019436 6.054114 47 H 6.799630 10.878261 14.591816 8.554927 9.662085 48 H 7.142311 9.930985 12.481859 6.263187 8.147703 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674207 12.650149 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444376 1.555467 13 C 4.697323 3.474569 4.468205 11.870333 1.542534 14 C 3.052488 5.432121 7.084475 10.150867 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967195 2.584977 17 C 5.535668 3.760230 4.791144 12.277043 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474003 19 C 6.878146 5.297678 5.323387 14.271502 3.879441 20 C 6.873239 4.794413 5.348045 13.637168 3.858662 21 C 6.064827 2.209483 1.327574 12.259000 3.632192 22 C 2.321093 6.534611 8.004312 7.793689 4.859775 23 C 7.428950 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714887 8.607157 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695088 4.164699 26 C 3.757855 7.888468 9.665872 4.843251 6.870239 27 C 2.842628 6.515074 8.589640 4.844805 5.639259 28 C 4.895244 8.738316 10.580274 3.518583 7.969275 29 C 4.230823 7.516246 9.603068 3.519604 6.931628 30 C 5.091923 8.578067 10.557871 2.596063 8.003276 31 C 6.489617 9.704178 11.686768 1.164350 9.321736 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957924 2.747693 4.170651 9.466821 2.167435 34 H 4.075263 3.319155 3.931936 11.134901 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089922 5.568706 7.053261 11.119656 2.787020 37 H 3.282591 6.432908 8.040892 10.195361 3.518846 38 H 3.801314 1.947134 4.085216 9.735277 1.947685 39 H 5.317697 3.599024 5.011925 11.585569 2.724557 40 H 7.604725 6.132478 5.880424 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054797 4.728656 42 H 6.418989 3.239036 2.154567 12.872214 4.037363 43 H 3.364248 7.402625 8.756319 7.762802 5.882145 44 H 7.112239 2.106055 2.154156 11.845711 5.001516 45 H 4.120755 8.301554 9.920967 5.643160 7.162978 46 H 2.462677 5.782332 7.942762 5.661711 4.860372 47 H 5.860904 9.682844 11.445814 3.501050 8.947066 48 H 4.858205 7.650156 9.798765 3.502963 7.255020 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591964 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730859 8.383477 6.644472 4.749359 27 C 5.242611 5.839986 7.099699 5.413414 4.136185 28 C 7.390583 7.856040 9.488038 7.724269 5.998895 29 C 6.607683 7.104819 8.370364 6.689982 5.524623 30 C 7.574717 8.026865 9.489836 7.751241 6.330706 31 C 8.951730 9.348248 10.790284 9.061108 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384857 6.909160 8.651808 6.950483 4.881174 46 H 4.590374 5.244158 6.256787 4.654023 3.728596 47 H 8.329750 8.756539 10.470764 8.698829 6.895259 48 H 7.068122 7.532730 8.616777 7.017746 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043050 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850349 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279358 5.656805 5.155040 26 C 9.167894 9.211534 2.517488 10.536945 10.579183 27 C 8.153779 7.632907 2.490905 9.461269 9.008461 28 C 10.364844 10.207633 3.789930 11.727266 11.589187 29 C 9.476038 8.802707 3.773090 10.767132 10.168907 30 C 10.511090 10.032137 4.287209 11.839922 11.410734 31 C 11.858172 11.251391 5.718908 13.173078 12.621009 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593717 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131287 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625537 45 H 9.291760 9.602750 2.749722 10.662284 10.943906 46 H 7.394418 6.676387 2.679860 8.657706 8.040722 47 H 11.294671 11.236335 4.664060 12.665497 12.616457 48 H 9.813420 8.882843 4.639856 11.050951 10.217113 21 22 23 24 25 21 C 0.000000 22 C 6.939879 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829238 2.544865 9.850677 0.000000 25 C 2.098493 7.726479 5.711971 7.948389 0.000000 26 C 8.877222 3.035533 11.155169 1.407115 9.067940 27 C 7.977320 3.786963 9.813487 1.406565 7.738760 28 C 9.904035 4.421827 12.262284 2.431996 9.878280 29 C 9.103190 4.971237 11.050361 2.432367 8.668828 30 C 10.013341 5.234326 12.222432 2.813037 9.702571 31 C 11.233140 6.642327 13.495422 4.244750 10.769638 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878618 6.150667 4.666770 3.883867 34 H 2.655749 4.670652 5.116851 6.078344 4.152483 35 H 6.452474 4.889327 5.753959 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629771 5.959652 5.384819 7.646226 38 H 3.704292 5.724642 5.156100 5.649565 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339571 40 H 5.104226 8.546828 2.165152 10.016716 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009632 5.209698 8.222029 3.157343 43 H 7.687295 1.079842 9.870390 2.952233 8.541920 44 H 3.143247 8.543546 6.314244 8.509138 1.081153 45 H 9.040867 2.737800 11.398055 2.167582 9.458972 46 H 7.373294 4.053387 8.911920 2.150086 7.029016 47 H 10.757165 5.080140 13.251016 3.414197 10.791303 48 H 9.418603 5.912397 11.202691 3.414756 8.755698 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159713 8.101350 7.541879 8.419836 33 H 5.751462 4.969819 6.850364 6.206424 7.053705 34 H 7.111163 6.530294 8.327104 7.835502 8.654851 35 H 6.278468 4.732869 7.223817 5.923425 7.078356 36 H 7.726437 6.404379 8.791222 7.649932 8.764960 37 H 6.548047 5.585593 7.652545 6.843506 7.788476 38 H 6.978011 5.294868 7.828808 6.367296 7.569189 39 H 8.874044 7.086653 9.762545 8.163967 9.453057 40 H 11.187059 10.279563 12.426386 11.612944 12.629383 41 H 11.281850 9.556414 12.219912 10.639968 11.934471 42 H 9.202247 8.531735 10.309938 9.714308 10.550342 43 H 2.925390 4.330670 4.264608 5.333169 5.312874 44 H 9.625795 8.149208 10.322749 8.955452 10.020527 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370991 3.258469 0.000000 34 H 10.015312 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285345 4.772424 0.000000 36 H 10.048723 2.501088 4.735473 4.551942 1.775492 37 H 9.102884 2.479090 4.868258 4.902487 1.773788 38 H 8.734730 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332202 4.555524 4.593097 3.573695 40 H 13.989383 4.506359 6.160430 4.656749 6.460749 41 H 13.082469 5.818784 6.625669 6.125802 5.584099 42 H 11.816748 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728048 5.461435 5.941633 44 H 10.988762 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864844 5.947535 7.128842 6.743545 46 H 4.604688 5.593552 4.493758 6.030723 3.873530 47 H 2.681454 8.978769 7.732689 9.162552 8.243653 48 H 2.681888 8.068779 6.699107 8.357967 6.136605 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583465 6.725470 8.406025 9.388542 44 H 7.341775 8.396520 3.699605 4.735682 7.230593 45 H 8.036323 6.761496 7.502178 9.376747 11.223381 46 H 5.574421 4.970716 4.392872 6.073558 9.528891 47 H 9.776801 8.567547 8.855661 10.818037 13.326407 48 H 7.894968 7.254288 6.452372 8.137885 11.955057 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.904999 4.173174 9.360456 0.000000 45 H 11.717497 9.243616 2.261381 10.099066 0.000000 46 H 8.541886 7.991248 4.803783 7.415879 4.302299 47 H 13.269027 11.115808 4.711871 11.241914 2.453859 48 H 10.584781 10.119062 6.354711 8.923363 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376656833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1319 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3189 2918. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000620 -0.000002671 -0.000001936 2 9 0.000000391 -0.000002369 -0.000000596 3 9 -0.000000073 0.000000567 -0.000000103 4 8 -0.000000245 0.000001278 0.000000514 5 7 -0.000000151 -0.000000976 0.000002498 6 7 0.000000176 -0.000000060 -0.000001249 7 7 -0.000000513 0.000000129 0.000003491 8 7 -0.000000515 -0.000001126 0.000004714 9 7 -0.000000407 0.000002903 -0.000000038 10 6 -0.000000015 -0.000000043 0.000000109 11 6 0.000000225 -0.000000405 -0.000001483 12 6 -0.000000013 -0.000001216 0.000001176 13 6 -0.000000026 0.000000091 0.000000014 14 6 0.000000191 0.000000877 -0.000002530 15 6 0.000000273 -0.000000900 -0.000001456 16 6 0.000000198 -0.000001035 -0.000000328 17 6 -0.000000216 0.000001423 0.000000351 18 6 0.000000284 -0.000000821 -0.000001295 19 6 0.000000165 -0.000000929 -0.000000347 20 6 -0.000000240 0.000001608 0.000000280 21 6 -0.000000058 -0.000002069 0.000003474 22 6 0.000000501 -0.000002234 -0.000001739 23 6 -0.000000043 0.000000425 -0.000000065 24 6 0.000000133 -0.000000028 -0.000001085 25 6 -0.000000456 -0.000000036 0.000004479 26 6 0.000000249 -0.000000693 -0.000001277 27 6 -0.000000116 0.000001420 -0.000000615 28 6 0.000000113 0.000000041 -0.000000980 29 6 -0.000000278 0.000002183 -0.000000367 30 6 -0.000000170 0.000001488 -0.000000522 31 6 -0.000000176 0.000002311 -0.000000317 32 1 0.000000408 -0.000001325 -0.000001852 33 1 0.000000006 -0.000001327 0.000001255 34 1 0.000000219 -0.000002344 0.000000817 35 1 0.000000031 0.000001806 -0.000002187 36 1 0.000000157 0.000001208 -0.000002566 37 1 0.000000369 0.000000580 -0.000003617 38 1 -0.000000355 0.000001281 0.000001568 39 1 -0.000000388 0.000002335 0.000000576 40 1 0.000000319 -0.000001847 -0.000000619 41 1 -0.000000415 0.000002640 0.000000504 42 1 -0.000000016 -0.000002934 0.000003140 43 1 0.000000628 -0.000003034 -0.000001907 44 1 -0.000000791 0.000000866 0.000005389 45 1 0.000000443 -0.000001807 -0.000001642 46 1 -0.000000200 0.000001940 -0.000000465 47 1 0.000000212 -0.000000469 -0.000001170 48 1 -0.000000434 0.000003300 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000021 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= 9.09D-13 DEPred=-1.98D-11 R=-4.60D-02 Trust test=-4.60D-02 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00085 0.00241 0.00333 0.00378 0.00529 Eigenvalues --- 0.00728 0.00970 0.01329 0.01455 0.01490 Eigenvalues --- 0.01745 0.01803 0.01901 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02116 0.02122 0.02130 Eigenvalues --- 0.02143 0.02152 0.02162 0.02189 0.02200 Eigenvalues --- 0.02208 0.02228 0.02235 0.02274 0.02399 Eigenvalues --- 0.02448 0.02571 0.02954 0.03774 0.04624 Eigenvalues --- 0.04776 0.04914 0.05397 0.05514 0.05621 Eigenvalues --- 0.05659 0.05845 0.05953 0.06552 0.07248 Eigenvalues --- 0.07974 0.08233 0.08304 0.09421 0.12651 Eigenvalues --- 0.13806 0.15057 0.15528 0.15971 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16015 0.16031 Eigenvalues --- 0.16068 0.16085 0.16118 0.16267 0.17067 Eigenvalues --- 0.18111 0.18806 0.19631 0.20289 0.21989 Eigenvalues --- 0.22426 0.22747 0.23092 0.23886 0.24047 Eigenvalues --- 0.24078 0.24412 0.24912 0.24954 0.25045 Eigenvalues --- 0.25174 0.25480 0.25760 0.25937 0.26325 Eigenvalues --- 0.26690 0.28487 0.28703 0.29545 0.30672 Eigenvalues --- 0.31552 0.31830 0.33497 0.34427 0.34489 Eigenvalues --- 0.34563 0.34702 0.34735 0.34870 0.35051 Eigenvalues --- 0.35228 0.35437 0.35478 0.35505 0.35537 Eigenvalues --- 0.35625 0.35677 0.35702 0.36030 0.36090 Eigenvalues --- 0.36329 0.40887 0.41309 0.41681 0.41835 Eigenvalues --- 0.41939 0.42866 0.44158 0.44614 0.45275 Eigenvalues --- 0.45717 0.46147 0.46446 0.46853 0.47152 Eigenvalues --- 0.47224 0.48177 0.49449 0.49583 0.50942 Eigenvalues --- 0.51243 0.52850 0.53755 0.54937 0.59692 Eigenvalues --- 0.62225 0.64222 1.25542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.11637363D-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: 0.75653 0.24347 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 -0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 -0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 -0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R36 2.62425 0.00000 -0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 -0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 -0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 0.00000 -0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 -0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 -0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 -0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 -0.00000 0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 -0.00000 0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 -0.00000 0.00000 -0.00000 1.96313 A7 1.79258 0.00000 -0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 -0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 -0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 -0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 0.00000 0.00000 1.93079 A12 1.91940 0.00000 0.00000 -0.00000 0.00000 1.91940 A13 1.90979 -0.00000 -0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 0.00000 0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 -0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 0.00000 -0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 -0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 -0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 -0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 -0.00000 0.00000 0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 -0.00000 0.00000 2.10662 A38 2.19734 0.00000 -0.00000 0.00000 -0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 -0.00000 -0.00000 0.00000 -0.00000 2.04048 A41 2.16151 0.00000 -0.00000 0.00000 0.00000 2.16151 A42 2.13331 0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 -0.00000 0.00000 -0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 -0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 -0.00000 0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 -0.00000 0.00000 0.00000 2.12493 A51 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 A52 2.12094 0.00000 0.00000 -0.00000 0.00000 2.12094 A53 2.09463 -0.00000 -0.00000 0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 -0.00000 0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 -0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 0.00000 -0.00000 0.00000 -0.00000 1.92716 A58 2.10436 -0.00000 0.00000 -0.00000 0.00000 2.10436 A59 2.25166 -0.00000 -0.00000 0.00000 -0.00000 2.25166 A60 2.06881 0.00000 -0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 -0.00000 -0.00000 0.00000 -0.00000 2.12984 A63 2.12516 0.00000 -0.00000 0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 -0.00000 0.00000 0.00000 2.12309 A68 2.15669 -0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 -0.00000 0.00000 0.00000 2.11123 A70 2.10064 -0.00000 -0.00000 0.00000 -0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 0.00000 2.07131 A72 2.11115 0.00000 -0.00000 0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 -0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 -0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 0.00000 2.08873 A82 2.09632 0.00000 -0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 -0.00000 0.00000 -0.00000 2.09813 A84 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 A85 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 -0.00000 0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 -0.00000 0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 0.00000 -0.00000 -0.00000 -0.00000 3.13551 D5 -2.79575 -0.00000 -0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12175 -0.00000 0.00000 -0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 0.00000 0.00000 -0.00000 0.00000 -0.98966 D11 1.10063 -0.00000 0.00000 -0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 -0.00000 0.00000 -3.12612 D13 2.12956 0.00000 0.00000 -0.00000 0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 -0.00000 0.00000 -2.06334 D15 -0.00690 0.00000 0.00000 -0.00000 0.00000 -0.00690 D16 -0.00300 -0.00000 -0.00000 0.00000 0.00000 -0.00300 D17 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D18 -3.12414 0.00000 -0.00000 0.00000 -0.00000 -3.12414 D19 0.02357 0.00000 -0.00000 0.00000 -0.00000 0.02357 D20 -0.00768 0.00000 0.00000 -0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00500 -0.00000 -0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D24 0.00611 0.00000 -0.00000 0.00000 0.00000 0.00611 D25 -3.13996 0.00000 -0.00000 0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 -0.00000 0.00000 0.00625 D27 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D28 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D29 3.13830 -0.00000 -0.00000 0.00000 0.00000 3.13830 D30 -0.92236 0.00000 -0.00000 0.00000 -0.00000 -0.92236 D31 1.25291 -0.00000 -0.00000 0.00000 -0.00000 1.25291 D32 -2.98310 0.00000 -0.00000 0.00000 -0.00000 -2.98310 D33 -2.99005 0.00000 -0.00000 0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 -0.00000 0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 -0.00000 0.00000 -0.00000 1.23240 D36 1.17194 -0.00000 -0.00000 0.00000 -0.00000 1.17194 D37 -2.93598 -0.00000 -0.00000 0.00000 -0.00000 -2.93598 D38 -0.88880 0.00000 -0.00000 0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 -0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 -0.00000 -0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03654 -0.00000 -0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08646 -0.00000 -0.00000 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0.00000 0.00000 -3.12105 D61 1.05724 0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 D64 -1.21808 0.00000 0.00000 -0.00000 0.00000 -1.21808 D65 -2.13021 0.00000 0.00000 0.00000 0.00000 -2.13020 D66 0.97163 0.00000 0.00000 -0.00000 0.00000 0.97163 D67 -0.07371 0.00000 0.00000 0.00000 0.00000 -0.07371 D68 3.02812 -0.00000 0.00000 -0.00000 0.00000 3.02812 D69 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D70 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D71 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D72 -0.00476 -0.00000 -0.00000 0.00000 0.00000 -0.00476 D73 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D74 0.00718 -0.00000 -0.00000 0.00000 -0.00000 0.00718 D75 0.00429 -0.00000 0.00000 -0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 -0.00000 0.00000 -3.12971 D77 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D78 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D79 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D80 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D83 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 -0.00000 -0.00000 0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 -0.00000 0.00000 0.00000 0.00007 D86 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13864 D87 3.13922 -0.00000 -0.00000 0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D89 -3.07698 0.00000 0.00001 0.00000 0.00001 -3.07698 D90 0.06526 0.00000 0.00001 0.00000 0.00001 0.06527 D91 0.06715 0.00000 0.00001 0.00000 0.00001 0.06716 D92 -3.07379 0.00000 0.00001 0.00000 0.00001 -3.07378 D93 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 -0.00000 -0.00000 0.00000 0.00000 0.00175 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 0.00000 0.00000 -0.00179 D100 3.13825 -0.00000 -0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D102 0.00816 0.00000 0.00000 -0.00000 0.00000 0.00816 D103 0.00267 -0.00000 0.00000 -0.00000 0.00000 0.00267 D104 -3.13408 0.00000 0.00000 -0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 -0.00000 0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 -0.00000 0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 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=-1.695118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785100 2.573014 2 9 0 -3.575943 -1.125950 1.748583 3 9 0 -7.051387 -1.125029 -1.411083 4 8 0 -0.882150 0.266438 -1.285303 5 7 0 -2.115590 2.064145 0.705494 6 7 0 1.549896 -1.023392 0.242608 7 7 0 -1.794345 2.768366 -0.416005 8 7 0 -3.442151 3.817350 0.726051 9 7 0 8.661456 1.011311 -1.651981 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893978 -1.578997 0.258531 12 6 0 -1.436424 0.809748 1.008311 13 6 0 -3.058003 -0.467619 -0.480733 14 6 0 -0.817067 -2.549937 -0.934182 15 6 0 0.478253 -1.405636 0.870544 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548266 -0.266488 -1.777161 18 6 0 2.663828 -0.995032 1.065035 19 6 0 -5.327197 -1.132321 0.191435 20 6 0 -4.886036 -0.481845 -2.108331 21 6 0 -3.098637 2.706283 1.366349 22 6 0 2.423530 -1.376951 2.363747 23 6 0 -5.753536 -0.911339 -1.112612 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620982 3.804829 -0.356647 26 6 0 5.141466 -0.594455 1.261483 27 6 0 4.024921 -0.131224 -0.833876 28 6 0 6.350353 -0.188775 0.714244 29 6 0 5.229247 0.276394 -1.392261 30 6 0 6.403534 0.251203 -0.620687 31 6 0 7.648663 0.670279 -1.189752 32 1 0 -1.535274 -2.019415 1.026510 33 1 0 -0.376972 1.023145 1.163576 34 1 0 -1.864325 0.423987 1.932566 35 1 0 -0.165979 -2.147810 -1.711266 36 1 0 -1.809388 -2.719935 -1.358773 37 1 0 -0.415363 -3.512144 -0.605497 38 1 0 -1.066909 1.224723 -1.353732 39 1 0 -2.850961 0.060746 -2.538580 40 1 0 -6.007417 -1.468681 0.964115 41 1 0 -5.253123 -0.322713 -3.115596 42 1 0 -3.519731 2.338876 2.291380 43 1 0 3.112713 -1.438320 3.192794 44 1 0 -2.623620 4.572572 -1.117867 45 1 0 5.124521 -0.935505 2.290766 46 1 0 3.116999 -0.112129 -1.424296 47 1 0 7.255035 -0.211811 1.311683 48 1 0 5.267174 0.615148 -2.421821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668650 4.289490 6.325463 0.000000 5 N 5.155650 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814865 7 N 6.016605 4.798461 6.617038 2.801326 1.362676 8 N 7.243452 5.049721 6.482363 4.817482 2.198617 9 N 9.385265 12.879661 15.859238 9.579650 11.082006 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743189 2.978669 6.412849 2.421378 1.458243 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267598 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686006 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043804 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190743 5.932500 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624419 25 C 7.160304 5.445781 6.711469 4.050451 2.100844 26 C 4.724800 8.747170 12.493590 6.596302 7.748686 27 C 4.999352 8.088987 11.135772 4.943811 6.700386 28 C 6.102536 10.023946 13.601478 7.517612 8.760588 29 C 6.319481 9.453192 12.360353 6.112341 7.844951 30 C 6.795676 10.348910 13.548197 7.315950 8.810277 31 C 8.223336 11.741040 14.810928 8.540900 10.043677 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341914 3.897981 7.469360 2.612435 2.077573 34 H 3.490569 2.316417 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219422 37 H 3.803960 4.607047 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507536 6.178953 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238468 6.766762 44 H 8.093219 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719421 12.727621 7.093167 7.995635 46 H 4.932210 7.475992 10.218718 4.019430 6.054102 47 H 6.799630 10.878263 14.591817 8.554930 9.662093 48 H 7.142310 9.930982 12.481857 6.263183 8.147692 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674205 12.650147 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586755 2.448054 3.626056 10.444375 1.555467 13 C 4.697323 3.474569 4.468205 11.870333 1.542534 14 C 3.052488 5.432120 7.084475 10.150868 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759618 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474004 19 C 6.878146 5.297678 5.323387 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064827 2.209483 1.327574 12.258998 3.632192 22 C 2.321093 6.534611 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714887 8.607157 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695086 4.164699 26 C 3.757855 7.888473 9.665878 4.843252 6.870241 27 C 2.842628 6.515067 8.589632 4.844805 5.639256 28 C 4.895244 8.738321 10.580279 3.518583 7.969277 29 C 4.230824 7.516239 9.603060 3.519605 6.931626 30 C 5.091923 8.578066 10.557870 2.596063 8.003275 31 C 6.489618 9.704177 11.686766 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957924 2.747693 4.170651 9.466820 2.167435 34 H 4.075263 3.319155 3.931936 11.134900 2.198860 35 H 2.833048 5.338358 7.228897 9.375883 2.851616 36 H 4.089922 5.568706 7.053261 11.119656 2.787020 37 H 3.282591 6.432908 8.040892 10.195362 3.518846 38 H 3.801314 1.947134 4.085216 9.735276 1.947685 39 H 5.317697 3.599024 5.011925 11.585568 2.724557 40 H 7.604724 6.132478 5.880424 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054796 4.728656 42 H 6.418989 3.239036 2.154567 12.872212 4.037363 43 H 3.364248 7.402625 8.756320 7.762802 5.882145 44 H 7.112239 2.106055 2.154156 11.845709 5.001516 45 H 4.120755 8.301564 9.920979 5.643160 7.162981 46 H 2.462678 5.782318 7.942748 5.661711 4.860367 47 H 5.860904 9.682852 11.445824 3.501050 8.947068 48 H 4.858205 7.650144 9.798752 3.502963 7.255016 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591964 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730864 8.383478 6.644469 4.749359 27 C 5.242611 5.839981 7.099697 5.413417 4.136186 28 C 7.390583 7.856043 9.488039 7.724267 5.998894 29 C 6.607683 7.104814 8.370362 6.689985 5.524623 30 C 7.574717 8.026864 9.489836 7.751241 6.330706 31 C 8.951730 9.348248 10.790284 9.061108 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384856 6.909167 8.651811 6.950478 4.881174 46 H 4.590375 5.244148 6.256783 4.654030 3.728596 47 H 8.329750 8.756545 10.470766 8.698825 6.895259 48 H 7.068122 7.532722 8.616774 7.017750 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972003 4.410594 7.279359 5.656805 5.155040 26 C 9.167895 9.211535 2.517488 10.536946 10.579184 27 C 8.153777 7.632906 2.490905 9.461267 9.008459 28 C 10.364845 10.207634 3.789930 11.727267 11.589187 29 C 9.476036 8.802705 3.773090 10.767130 10.168906 30 C 10.511089 10.032136 4.287209 11.839921 11.410734 31 C 11.858172 11.251391 5.718908 13.173078 12.621009 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128504 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291763 9.602752 2.749722 10.662286 10.943908 46 H 7.394414 6.676384 2.679860 8.657703 8.040719 47 H 11.294672 11.236336 4.664060 12.665499 12.616458 48 H 9.813417 8.882841 4.639856 11.050949 10.217111 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829238 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711972 7.948388 0.000000 26 C 8.877228 3.035533 11.155170 1.407115 9.067946 27 C 7.977312 3.786962 9.813486 1.406565 7.738752 28 C 9.904040 4.421827 12.262285 2.431996 9.878285 29 C 9.103183 4.971237 11.050359 2.432367 8.668820 30 C 10.013340 5.234325 12.222432 2.813037 9.702569 31 C 11.233139 6.642327 13.495421 4.244750 10.769636 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666770 3.883867 34 H 2.655749 4.670653 5.116851 6.078345 4.152483 35 H 6.452473 4.889326 5.753959 4.937972 6.579965 36 H 6.207438 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384819 7.646226 38 H 3.704292 5.724642 5.156100 5.649565 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339571 40 H 5.104226 8.546828 2.165152 10.016716 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209698 8.222029 3.157344 43 H 7.687296 1.079842 9.870391 2.952233 8.541921 44 H 3.143247 8.543547 6.314245 8.509138 1.081153 45 H 9.040879 2.737800 11.398056 2.167582 9.458983 46 H 7.373281 4.053387 8.911917 2.150086 7.029001 47 H 10.757173 5.080140 13.251017 3.414197 10.791312 48 H 9.418592 5.912397 11.202689 3.414756 8.755685 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751467 4.969813 6.850368 6.206419 7.053704 34 H 7.111167 6.530289 8.327107 7.835498 8.654851 35 H 6.278465 4.732872 7.223814 5.923428 7.078356 36 H 7.726434 6.404382 8.791220 7.649934 8.764960 37 H 6.548043 5.585597 7.652542 6.843511 7.788476 38 H 6.978014 5.294863 7.828811 6.367291 7.569188 39 H 8.874045 7.086651 9.762546 8.163965 9.453056 40 H 11.187060 10.279561 12.426386 11.612942 12.629383 41 H 11.281850 9.556412 12.219912 10.639967 11.934471 42 H 9.202253 8.531729 10.309943 9.714302 10.550341 43 H 2.925391 4.330669 4.264608 5.333169 5.312874 44 H 9.625801 8.149199 10.322754 8.955444 10.020525 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258469 0.000000 34 H 10.015311 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285346 4.772424 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102885 2.479090 4.868258 4.902487 1.773788 38 H 8.734729 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332202 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160430 4.656748 6.460749 41 H 13.082468 5.818784 6.625669 6.125802 5.584099 42 H 11.816747 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728048 5.461435 5.941633 44 H 10.988760 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864843 5.947545 7.128849 6.743540 46 H 4.604688 5.593553 4.493746 6.030715 3.873537 47 H 2.681454 8.978768 7.732695 9.162557 8.243649 48 H 2.681888 8.068780 6.699098 8.357961 6.136610 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583465 6.725470 8.406025 9.388542 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036319 6.761488 7.502183 9.376748 11.223383 46 H 5.574427 4.970725 4.392862 6.073554 9.528888 47 H 9.776798 8.567542 8.855666 10.818039 13.326409 48 H 7.894972 7.254295 6.452364 8.137882 11.955054 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685641 0.000000 44 H 5.905000 4.173174 9.360457 0.000000 45 H 11.717498 9.243628 2.261382 10.099078 0.000000 46 H 8.541884 7.991236 4.803782 7.415863 4.302299 47 H 13.269028 11.115817 4.711872 11.241924 2.453860 48 H 10.584779 10.119052 6.354710 8.923348 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376801325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1635 968. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000594 -0.000002680 -0.000001937 2 9 0.000000388 -0.000002370 -0.000000595 3 9 -0.000000058 0.000000571 -0.000000100 4 8 -0.000000228 0.000001245 0.000000511 5 7 -0.000000174 -0.000001060 0.000002620 6 7 0.000000150 -0.000000069 -0.000001229 7 7 -0.000000435 0.000000201 0.000003330 8 7 -0.000000397 -0.000001259 0.000004685 9 7 -0.000000341 0.000002923 -0.000000068 10 6 0.000000003 -0.000000067 0.000000088 11 6 0.000000238 -0.000000407 -0.000001469 12 6 0.000000026 -0.000001292 0.000001178 13 6 -0.000000013 0.000000100 0.000000032 14 6 0.000000196 0.000000884 -0.000002527 15 6 0.000000296 -0.000000890 -0.000001474 16 6 0.000000165 -0.000001050 -0.000000299 17 6 -0.000000234 0.000001428 0.000000314 18 6 0.000000269 -0.000000808 -0.000001347 19 6 0.000000169 -0.000000925 -0.000000356 20 6 -0.000000253 0.000001605 0.000000284 21 6 -0.000000187 -0.000001883 0.000003462 22 6 0.000000506 -0.000002238 -0.000001719 23 6 -0.000000050 0.000000422 -0.000000063 24 6 0.000000138 -0.000000026 -0.000001086 25 6 -0.000000579 0.000000034 0.000004576 26 6 0.000000283 -0.000000678 -0.000001280 27 6 -0.000000086 0.000001427 -0.000000643 28 6 0.000000129 0.000000094 -0.000001099 29 6 -0.000000162 0.000002174 -0.000000306 30 6 -0.000000096 0.000001514 -0.000000562 31 6 -0.000000449 0.000002220 -0.000000191 32 1 0.000000403 -0.000001321 -0.000001852 33 1 0.000000024 -0.000001314 0.000001255 34 1 0.000000209 -0.000002340 0.000000824 35 1 0.000000029 0.000001805 -0.000002187 36 1 0.000000154 0.000001208 -0.000002567 37 1 0.000000368 0.000000584 -0.000003618 38 1 -0.000000368 0.000001304 0.000001570 39 1 -0.000000379 0.000002340 0.000000573 40 1 0.000000322 -0.000001847 -0.000000622 41 1 -0.000000413 0.000002642 0.000000505 42 1 0.000000008 -0.000002945 0.000003119 43 1 0.000000640 -0.000003036 -0.000001888 44 1 -0.000000775 0.000000836 0.000005398 45 1 0.000000436 -0.000001798 -0.000001628 46 1 -0.000000206 0.000001926 -0.000000468 47 1 0.000000185 -0.000000461 -0.000001167 48 1 -0.000000446 0.000003278 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005398 RMS 0.000001476 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 0.000000015 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 DE= 5.46D-12 DEPred=-1.70D-12 R=-3.22D+00 Trust test=-3.22D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00080 0.00240 0.00337 0.00363 0.00533 Eigenvalues --- 0.00732 0.00970 0.01336 0.01460 0.01490 Eigenvalues --- 0.01746 0.01803 0.01904 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02116 0.02122 0.02130 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02200 Eigenvalues --- 0.02208 0.02228 0.02235 0.02273 0.02400 Eigenvalues --- 0.02448 0.02565 0.02963 0.03767 0.04566 Eigenvalues --- 0.04784 0.04920 0.05394 0.05515 0.05621 Eigenvalues --- 0.05658 0.05840 0.05972 0.06556 0.07246 Eigenvalues --- 0.07971 0.08266 0.08306 0.09422 0.12663 Eigenvalues --- 0.13830 0.15036 0.15541 0.15974 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16014 0.16031 Eigenvalues --- 0.16069 0.16086 0.16122 0.16264 0.17076 Eigenvalues --- 0.18120 0.18806 0.19653 0.20314 0.21991 Eigenvalues --- 0.22427 0.22744 0.23120 0.23888 0.24062 Eigenvalues --- 0.24101 0.24413 0.24915 0.24953 0.25050 Eigenvalues --- 0.25175 0.25483 0.25760 0.25936 0.26294 Eigenvalues --- 0.26685 0.28532 0.28736 0.29482 0.30551 Eigenvalues --- 0.31513 0.31838 0.32899 0.34430 0.34498 Eigenvalues --- 0.34568 0.34703 0.34739 0.34842 0.35051 Eigenvalues --- 0.35236 0.35437 0.35484 0.35509 0.35537 Eigenvalues --- 0.35626 0.35675 0.35703 0.36035 0.36080 Eigenvalues --- 0.36207 0.40893 0.41374 0.41702 0.41819 Eigenvalues --- 0.41940 0.42868 0.44150 0.44688 0.45276 Eigenvalues --- 0.45702 0.46152 0.46502 0.46857 0.47157 Eigenvalues --- 0.47236 0.48169 0.49447 0.49518 0.51056 Eigenvalues --- 0.51338 0.52880 0.53763 0.54936 0.59319 Eigenvalues --- 0.62045 0.64199 1.25567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.08937281D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.99943836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 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3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.726817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785103 2.573009 2 9 0 -3.575941 -1.125956 1.748581 3 9 0 -7.051388 -1.125025 -1.411082 4 8 0 -0.882151 0.266443 -1.285302 5 7 0 -2.115590 2.064143 0.705501 6 7 0 1.549896 -1.023393 0.242604 7 7 0 -1.794346 2.768369 -0.415995 8 7 0 -3.442154 3.817346 0.726064 9 7 0 8.661460 1.011302 -1.651981 10 6 0 -1.571930 -0.220246 -0.149370 11 6 0 -0.893977 -1.578997 0.258525 12 6 0 -1.436424 0.809746 1.008314 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549932 -0.934192 15 6 0 0.478253 -1.405637 0.870539 16 6 0 -3.986880 -0.904012 0.469163 17 6 0 -3.548268 -0.266482 -1.777160 18 6 0 2.663828 -0.995032 1.065033 19 6 0 -5.327197 -1.132322 0.191434 20 6 0 -4.886038 -0.481837 -2.108330 21 6 0 -3.098638 2.706279 1.366358 22 6 0 2.423529 -1.376952 2.363744 23 6 0 -5.753537 -0.911336 -1.112613 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620985 3.804830 -0.356634 26 6 0 5.141460 -0.594421 1.261493 27 6 0 4.024929 -0.131258 -0.833888 28 6 0 6.350347 -0.188744 0.714255 29 6 0 5.229256 0.276357 -1.392273 30 6 0 6.403536 0.251199 -0.620688 31 6 0 7.648666 0.670272 -1.189752 32 1 0 -1.535273 -2.019418 1.026503 33 1 0 -0.376972 1.023142 1.163578 34 1 0 -1.864324 0.423982 1.932567 35 1 0 -0.165978 -2.147802 -1.711274 36 1 0 -1.809387 -2.719929 -1.358783 37 1 0 -0.415361 -3.512140 -0.605510 38 1 0 -1.066911 1.224728 -1.353729 39 1 0 -2.850964 0.060756 -2.538579 40 1 0 -6.007416 -1.468686 0.964113 41 1 0 -5.253125 -0.322701 -3.115595 42 1 0 -3.519731 2.338868 2.291389 43 1 0 3.112711 -1.438325 3.192792 44 1 0 -2.623624 4.572576 -1.117851 45 1 0 5.124508 -0.935440 2.290786 46 1 0 3.117012 -0.112188 -1.424317 47 1 0 7.255024 -0.211753 1.311702 48 1 0 5.267189 0.615083 -2.421842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463819 0.000000 3 F 8.794688 4.697042 0.000000 4 O 4.668649 4.289490 6.325463 0.000000 5 N 5.155646 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148496 4.814867 7 N 6.016602 4.798462 6.617039 2.801326 1.362676 8 N 7.243448 5.049721 6.482360 4.817481 2.198617 9 N 9.385265 12.879662 15.859240 9.579654 11.082013 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743185 2.978670 6.412849 2.421378 1.458243 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157604 7.872740 3.048640 4.335278 16 C 5.267595 1.361999 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437269 5.686005 19 C 6.570208 2.343426 2.353921 4.888326 4.560271 20 C 7.450214 4.123955 2.364018 4.155528 4.698409 21 C 6.043800 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036147 10.202295 5.190743 5.932496 23 C 7.535926 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657020 11.188022 5.226921 6.624420 25 C 7.160301 5.445781 6.711468 4.050451 2.100844 26 C 4.724800 8.747163 12.493588 6.596298 7.748669 27 C 4.999353 8.088993 11.135777 4.943822 6.700409 28 C 6.102536 10.023941 13.601477 7.517609 8.760575 29 C 6.319481 9.453198 12.360358 6.112351 7.844973 30 C 6.795677 10.348911 13.548199 7.315954 8.810281 31 C 8.223336 11.741040 14.810930 8.540904 10.043682 32 H 2.778626 2.341793 6.096661 3.316048 4.137062 33 H 3.341911 3.897981 7.469359 2.612435 2.077573 34 H 3.490565 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964132 6.967428 2.554003 5.232807 36 H 4.789701 3.913716 5.479510 3.127872 5.219423 37 H 3.803962 4.607047 7.098177 3.867518 5.975321 38 H 5.274529 4.630904 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964480 2.577775 2.617161 5.859939 5.262516 41 H 8.406661 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507535 6.178951 4.903518 2.135913 43 H 2.456337 6.849919 11.162559 6.238468 6.766759 44 H 8.093216 6.449543 7.221754 4.647962 3.142443 45 H 4.454133 8.719410 12.727617 7.093158 7.995602 46 H 4.932211 7.476003 10.218726 4.019452 6.054145 47 H 6.799630 10.878255 14.591814 8.554923 9.662069 48 H 7.142311 9.930992 12.481865 6.263198 8.147728 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674213 12.650157 0.000000 10 C 3.247227 3.008717 4.535006 10.416180 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586756 2.448054 3.626056 10.444379 1.555467 13 C 4.697323 3.474569 4.468204 11.870335 1.542534 14 C 3.052487 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759617 12.967196 2.584976 17 C 5.535670 3.760230 4.791142 12.277046 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474004 19 C 6.878146 5.297679 5.323386 14.271504 3.879441 20 C 6.873240 4.794413 5.348043 13.637171 3.858662 21 C 6.064828 2.209483 1.327574 12.259006 3.632192 22 C 2.321093 6.534608 8.004310 7.793690 4.859774 23 C 7.428950 5.449835 5.575272 14.552649 4.346410 24 C 2.463842 6.714888 8.607159 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695096 4.164698 26 C 3.757856 7.888456 9.665858 4.843251 6.870236 27 C 2.842627 6.515093 8.589660 4.844805 5.639265 28 C 4.895245 8.738307 10.580264 3.518583 7.969273 29 C 4.230823 7.516265 9.603089 3.519604 6.931634 30 C 5.091923 8.578072 10.557877 2.596063 8.003278 31 C 6.489617 9.704184 11.686775 1.164350 9.321738 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957925 2.747693 4.170652 9.466824 2.167434 34 H 4.075263 3.319155 3.931936 11.134903 2.198860 35 H 2.833048 5.338358 7.228896 9.375879 2.851616 36 H 4.089922 5.568707 7.053261 11.119653 2.787020 37 H 3.282590 6.432908 8.040891 10.195357 3.518846 38 H 3.801317 1.947135 4.085216 9.735282 1.947685 39 H 5.317699 3.599024 5.011923 11.585573 2.724557 40 H 7.604725 6.132479 5.880423 15.105304 4.740463 41 H 7.619027 5.367095 5.931100 14.054800 4.728656 42 H 6.418990 3.239036 2.154567 12.872219 4.037363 43 H 3.364248 7.402623 8.756317 7.762803 5.882144 44 H 7.112241 2.106055 2.154156 11.845720 5.001516 45 H 4.120757 8.301531 9.920940 5.643160 7.162971 46 H 2.462675 5.782367 7.942798 5.661710 4.860385 47 H 5.860905 9.682828 11.445795 3.501050 8.947061 48 H 4.858204 7.650186 9.798799 3.502963 7.255029 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837471 4.511113 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672467 6.174614 5.472462 22 C 3.934287 4.638758 6.242207 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591964 7.085296 5.364139 3.597618 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196922 6.730850 8.383474 6.644477 4.749359 27 C 5.242610 5.839998 7.099704 5.413405 4.136185 28 C 7.390584 7.856033 9.488037 7.724273 5.998895 29 C 6.607682 7.104830 8.370369 6.689974 5.524623 30 C 7.574717 8.026867 9.489838 7.751239 6.330706 31 C 8.951730 9.348251 10.790286 9.061105 7.743966 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156434 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787133 3.891318 2.134660 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486651 41 H 5.653771 5.732039 3.432499 5.421965 7.064751 42 H 5.135833 2.885249 3.971676 6.450515 5.658976 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098838 7.350341 7.022419 45 H 6.384859 6.909142 8.651803 6.950494 4.881176 46 H 4.590372 5.244181 6.256796 4.654007 3.728595 47 H 8.329751 8.756527 10.470761 8.698836 6.895259 48 H 7.068121 7.532748 8.616785 7.017733 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349848 6.855400 4.591490 5.043049 22 C 6.701228 7.351367 1.374866 8.053107 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850351 1.474339 9.307500 9.221421 25 C 4.972002 4.410592 7.279358 5.656804 5.155038 26 C 9.167891 9.211532 2.517488 10.536942 10.579182 27 C 8.153783 7.632913 2.490905 9.461273 9.008465 28 C 10.364841 10.207633 3.789930 11.727264 11.589186 29 C 9.476042 8.802712 3.773090 10.767136 10.168912 30 C 10.511091 10.032139 4.287210 11.839923 11.410736 31 C 11.858174 11.251394 5.718908 13.173080 12.621012 32 H 2.750478 3.871106 4.322418 3.982834 4.839313 33 H 4.150611 4.513113 3.650918 5.485966 5.770791 34 H 2.900063 4.132128 4.823938 4.176735 5.126413 35 H 4.571718 3.870864 4.128505 5.593717 5.021161 36 H 3.373487 3.036141 5.372132 4.159165 3.877713 37 H 4.551154 4.660705 4.313692 5.515867 5.606082 38 H 4.047306 2.925770 4.969523 5.108155 4.250590 39 H 3.356723 1.083086 6.671854 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978186 3.405497 1.083817 42 H 3.749000 4.831330 7.131286 4.441385 5.401916 43 H 7.622850 8.392990 2.219315 8.962915 9.643482 44 H 5.862602 4.970526 7.982505 6.447433 5.625536 45 H 9.291754 9.602747 2.749722 10.662279 10.943903 46 H 7.394425 6.676396 2.679860 8.657713 8.040729 47 H 11.294666 11.236333 4.664060 12.665493 12.616455 48 H 9.813427 8.882851 4.639856 11.050957 10.217120 21 22 23 24 25 21 C 0.000000 22 C 6.939876 0.000000 23 C 5.126492 8.897542 0.000000 24 C 7.829239 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711971 7.948390 0.000000 26 C 8.877209 3.035533 11.155168 1.407115 9.067927 27 C 7.977337 3.786963 9.813491 1.406565 7.738781 28 C 9.904025 4.421827 12.262283 2.431996 9.878271 29 C 9.103208 4.971237 11.050365 2.432367 8.668850 30 C 10.013345 5.234326 12.222434 2.813037 9.702577 31 C 11.233145 6.642328 13.495424 4.244750 10.769645 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878615 6.150667 4.666770 3.883867 34 H 2.655749 4.670649 5.116852 6.078344 4.152483 35 H 6.452473 4.889328 5.753960 4.937973 6.579964 36 H 6.207439 5.794685 4.346024 6.429293 6.650976 37 H 7.053862 4.629772 5.959653 5.384817 7.646225 38 H 3.704292 5.724642 5.156100 5.649567 3.172738 39 H 4.723206 7.343027 3.376873 7.483338 4.339570 40 H 5.104226 8.546825 2.165152 10.016716 6.404862 41 H 5.822752 9.490291 2.146821 9.898797 5.619301 42 H 1.080736 7.009629 5.209696 8.222029 3.157344 43 H 7.687292 1.079842 9.870389 2.952234 8.541918 44 H 3.143247 8.543544 6.314244 8.509141 1.081153 45 H 9.040842 2.737800 11.398051 2.167582 9.458946 46 H 7.373326 4.053388 8.911926 2.150086 7.029053 47 H 10.757147 5.080140 13.251014 3.414197 10.791285 48 H 9.418632 5.912398 11.202698 3.414756 8.755732 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751451 4.969833 6.850356 6.206437 7.053707 34 H 7.111153 6.530304 8.327097 7.835511 8.654853 35 H 6.278474 4.732859 7.223821 5.923416 7.078354 36 H 7.726442 6.404372 8.791225 7.649925 8.764958 37 H 6.548056 5.585579 7.652551 6.843493 7.788472 38 H 6.978006 5.294882 7.828805 6.367309 7.569193 39 H 8.874043 7.086660 9.762546 8.163973 9.453060 40 H 11.187056 10.279566 12.426383 11.612947 12.629384 41 H 11.281850 9.556418 12.219913 10.639973 11.934474 42 H 9.202234 8.531751 10.309928 9.714324 10.550345 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625782 8.149230 10.322739 8.955475 10.020533 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370993 3.258470 0.000000 34 H 10.015314 2.626676 1.778357 0.000000 35 H 8.323592 3.063800 4.285345 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551943 1.775492 37 H 9.102880 2.479090 4.868257 4.902488 1.773788 38 H 8.734734 4.050846 2.617917 3.475170 3.509057 39 H 10.603446 4.332202 4.555523 4.593097 3.573697 40 H 13.989383 4.506358 6.160431 4.656749 6.460750 41 H 13.082472 5.818783 6.625669 6.125802 5.584100 42 H 11.816753 4.953046 3.588876 2.556543 6.884705 43 H 6.650395 5.160837 4.728045 5.461431 5.941634 44 H 10.988770 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864846 5.947514 7.128824 6.743556 46 H 4.604688 5.593550 4.493784 6.030743 3.873511 47 H 2.681454 8.978770 7.732675 9.162540 8.243660 48 H 2.681888 8.068778 6.699127 8.357983 6.136591 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958317 6.157151 6.085677 4.956938 0.000000 41 H 4.548892 6.314825 4.798239 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381973 4.737901 43 H 6.825422 5.583466 6.725470 8.406026 9.388539 44 H 7.341775 8.396520 3.699605 4.735681 7.230593 45 H 8.036334 6.761513 7.502166 9.376744 11.223376 46 H 5.574407 4.970691 4.392897 6.073568 9.528897 47 H 9.776808 8.567558 8.855653 10.818036 13.326403 48 H 7.894956 7.254268 6.452392 8.137894 11.955062 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685636 0.000000 44 H 5.904998 4.173174 9.360455 0.000000 45 H 11.717495 9.243591 2.261379 10.099040 0.000000 46 H 8.541893 7.991277 4.803784 7.415918 4.302299 47 H 13.269026 11.115790 4.711871 11.241895 2.453859 48 H 10.584788 10.119088 6.354713 8.923400 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376314819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3214 2899. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2365 2258. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000534 -0.000002609 -0.000001894 2 9 0.000000369 -0.000002364 -0.000000621 3 9 -0.000000091 0.000000567 -0.000000109 4 8 -0.000000207 0.000001254 0.000000491 5 7 -0.000000207 -0.000001011 0.000002732 6 7 0.000000129 -0.000000021 -0.000001154 7 7 -0.000000444 0.000000149 0.000003114 8 7 -0.000000369 -0.000001327 0.000004720 9 7 -0.000000436 0.000002892 -0.000000020 10 6 -0.000000002 -0.000000065 0.000000119 11 6 0.000000235 -0.000000399 -0.000001458 12 6 0.000000085 -0.000001300 0.000001178 13 6 -0.000000049 0.000000104 -0.000000006 14 6 0.000000198 0.000000872 -0.000002556 15 6 0.000000393 -0.000000961 -0.000001546 16 6 0.000000180 -0.000001057 -0.000000261 17 6 -0.000000229 0.000001427 0.000000322 18 6 0.000000268 -0.000000778 -0.000001408 19 6 0.000000172 -0.000000922 -0.000000342 20 6 -0.000000255 0.000001603 0.000000277 21 6 -0.000000255 -0.000001877 0.000003428 22 6 0.000000535 -0.000002297 -0.000001726 23 6 -0.000000017 0.000000427 -0.000000065 24 6 0.000000155 -0.000000021 -0.000001077 25 6 -0.000000545 0.000000076 0.000004679 26 6 0.000000200 -0.000000706 -0.000001271 27 6 -0.000000162 0.000001406 -0.000000592 28 6 0.000000078 -0.000000008 -0.000000853 29 6 -0.000000372 0.000002179 -0.000000398 30 6 -0.000000173 0.000001495 -0.000000542 31 6 -0.000000025 0.000002364 -0.000000398 32 1 0.000000414 -0.000001318 -0.000001853 33 1 0.000000020 -0.000001302 0.000001264 34 1 0.000000201 -0.000002350 0.000000813 35 1 0.000000020 0.000001808 -0.000002170 36 1 0.000000151 0.000001213 -0.000002564 37 1 0.000000358 0.000000587 -0.000003611 38 1 -0.000000359 0.000001306 0.000001596 39 1 -0.000000373 0.000002331 0.000000584 40 1 0.000000323 -0.000001848 -0.000000617 41 1 -0.000000423 0.000002639 0.000000501 42 1 0.000000007 -0.000002936 0.000003096 43 1 0.000000658 -0.000003032 -0.000001898 44 1 -0.000000769 0.000000831 0.000005387 45 1 0.000000443 -0.000001818 -0.000001660 46 1 -0.000000182 0.000001952 -0.000000455 47 1 0.000000248 -0.000000477 -0.000001163 48 1 -0.000000431 0.000003320 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005387 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000036 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= -1.82D-11 DEPred=-1.73D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00082 0.00241 0.00330 0.00392 0.00527 Eigenvalues --- 0.00733 0.00969 0.01332 0.01451 0.01488 Eigenvalues --- 0.01745 0.01796 0.01893 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02121 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02189 0.02199 Eigenvalues --- 0.02205 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02571 0.02961 0.03767 0.04663 Eigenvalues --- 0.04776 0.04912 0.05398 0.05513 0.05622 Eigenvalues --- 0.05687 0.05841 0.05962 0.06556 0.07261 Eigenvalues --- 0.07973 0.08242 0.08308 0.09420 0.12639 Eigenvalues --- 0.13813 0.15011 0.15475 0.15971 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16015 0.16031 Eigenvalues --- 0.16067 0.16086 0.16120 0.16266 0.17067 Eigenvalues --- 0.18115 0.18792 0.19623 0.20385 0.21986 Eigenvalues --- 0.22424 0.22740 0.23067 0.23886 0.24049 Eigenvalues --- 0.24073 0.24415 0.24907 0.24947 0.25033 Eigenvalues --- 0.25178 0.25482 0.25758 0.25940 0.26274 Eigenvalues --- 0.26655 0.28511 0.28702 0.29441 0.30520 Eigenvalues --- 0.31517 0.31844 0.32903 0.34431 0.34510 Eigenvalues --- 0.34573 0.34708 0.34736 0.34854 0.35047 Eigenvalues --- 0.35240 0.35437 0.35474 0.35503 0.35537 Eigenvalues --- 0.35627 0.35677 0.35702 0.36031 0.36077 Eigenvalues --- 0.36204 0.40885 0.41356 0.41633 0.41887 Eigenvalues --- 0.41937 0.42860 0.44154 0.44683 0.45337 Eigenvalues --- 0.45723 0.46148 0.46450 0.46843 0.47156 Eigenvalues --- 0.47222 0.48166 0.49463 0.49514 0.51044 Eigenvalues --- 0.51327 0.52866 0.53728 0.54970 0.59314 Eigenvalues --- 0.62062 0.64080 1.25522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.25162107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.24558970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 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-0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000431 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.395448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785081 2.573028 2 9 0 -3.575947 -1.125933 1.748590 3 9 0 -7.051383 -1.125045 -1.411085 4 8 0 -0.882148 0.266429 -1.285303 5 7 0 -2.115592 2.064150 0.705479 6 7 0 1.549895 -1.023391 0.242616 7 7 0 -1.794346 2.768363 -0.416025 8 7 0 -3.442155 3.817355 0.726021 9 7 0 8.661452 1.011321 -1.651981 10 6 0 -1.571929 -0.220248 -0.149366 11 6 0 -0.893978 -1.578994 0.258545 12 6 0 -1.436425 0.809757 1.008306 13 6 0 -3.058002 -0.467623 -0.480731 14 6 0 -0.817067 -2.549944 -0.934161 15 6 0 0.478253 -1.405629 0.870556 16 6 0 -3.986881 -0.904006 0.469168 17 6 0 -3.548262 -0.266505 -1.777162 18 6 0 2.663829 -0.995029 1.065041 19 6 0 -5.327197 -1.132320 0.191437 20 6 0 -4.886031 -0.481866 -2.108334 21 6 0 -3.098640 2.706293 1.366328 22 6 0 2.423533 -1.376938 2.363756 23 6 0 -5.753533 -0.911352 -1.112614 24 6 0 3.958285 -0.571921 0.500206 25 6 0 -2.620984 3.804826 -0.356676 26 6 0 5.141484 -0.594543 1.261456 27 6 0 4.024903 -0.131138 -0.833846 28 6 0 6.350369 -0.188860 0.714217 29 6 0 5.229228 0.276483 -1.392231 30 6 0 6.403532 0.251208 -0.620686 31 6 0 7.648659 0.670287 -1.189751 32 1 0 -1.535275 -2.019406 1.026527 33 1 0 -0.376973 1.023156 1.163570 34 1 0 -1.864326 0.424003 1.932564 35 1 0 -0.165979 -2.147823 -1.711247 36 1 0 -1.809388 -2.719946 -1.358749 37 1 0 -0.415362 -3.512148 -0.605467 38 1 0 -1.066909 1.224713 -1.353740 39 1 0 -2.850955 0.060722 -2.538583 40 1 0 -6.007420 -1.468674 0.964118 41 1 0 -5.253114 -0.322744 -3.115602 42 1 0 -3.519735 2.338892 2.291361 43 1 0 3.112717 -1.438297 3.192803 44 1 0 -2.623621 4.572563 -1.117901 45 1 0 5.124552 -0.935669 2.290713 46 1 0 3.116968 -0.111978 -1.424244 47 1 0 7.255065 -0.211964 1.311631 48 1 0 5.267141 0.615306 -2.421770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463830 0.000000 3 F 8.794693 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155653 3.660239 6.246026 2.952354 0.000000 6 N 2.575441 5.343476 8.759397 3.148492 4.814867 7 N 6.016607 4.798459 6.617039 2.801326 1.362676 8 N 7.243456 5.049717 6.482366 4.817482 2.198617 9 N 9.385263 12.879661 15.859233 9.579646 11.082001 10 C 3.912037 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101364 6.395887 2.406074 3.868409 12 C 3.743192 2.978669 6.412851 2.421378 1.458243 13 C 5.064397 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412838 2.838925 5.066009 15 C 1.767061 4.157609 7.872740 3.048638 4.335279 16 C 5.267602 1.361998 3.602135 3.753326 3.516748 17 C 6.308918 3.629092 3.625322 2.762989 3.694320 18 C 2.553012 6.278469 10.026636 4.437267 5.686011 19 C 6.570215 2.343426 2.353921 4.888325 4.560271 20 C 7.450217 4.123955 2.364019 4.155527 4.698411 21 C 6.043808 3.880710 6.165821 4.230475 1.347388 22 C 1.724365 6.036157 10.202299 5.190743 5.932506 23 C 7.535931 3.602001 1.348764 5.014716 5.039215 24 C 3.998642 7.657026 11.188019 5.226917 6.624423 25 C 7.160307 5.445777 6.711471 4.050451 2.100844 26 C 4.724799 8.747187 12.493594 6.596316 7.748736 27 C 4.999351 8.088975 11.135761 4.943786 6.700335 28 C 6.102535 10.023961 13.601482 7.517624 8.760629 29 C 6.319480 9.453182 12.360341 6.112320 7.844904 30 C 6.795675 10.348912 13.548193 7.315946 8.810274 31 C 8.223334 11.741041 14.810923 8.540896 10.043672 32 H 2.778628 2.341796 6.096662 3.316048 4.137060 33 H 3.341916 3.897982 7.469361 2.612434 2.077573 34 H 3.490572 2.316419 6.362790 3.368110 2.063723 35 H 4.398457 4.964132 6.967421 2.554004 5.232807 36 H 4.789700 3.913714 5.479503 3.127875 5.219422 37 H 3.803958 4.607049 7.098172 3.867519 5.975321 38 H 5.274531 4.630903 6.429508 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883094 40 H 6.964489 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775193 5.490170 42 H 5.950937 3.507532 6.178957 4.903519 2.135913 43 H 2.456338 6.849930 11.162564 6.238466 6.766766 44 H 8.093220 6.449540 7.221757 4.647962 3.142443 45 H 4.454131 8.719449 12.727630 7.093192 7.995722 46 H 4.932209 7.475967 10.218700 4.019381 6.054001 47 H 6.799630 10.878286 14.591825 8.554949 9.662159 48 H 7.142309 9.930963 12.481840 6.263148 8.147612 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635692 10.674198 12.650139 0.000000 10 C 3.247225 3.008716 4.535006 10.416175 0.000000 11 C 2.506285 4.490571 5.986010 10.082960 1.572324 12 C 3.586756 2.448054 3.626056 10.444371 1.555467 13 C 4.697321 3.474568 4.468205 11.870329 1.542534 14 C 3.052487 5.432121 7.084475 10.150871 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367730 4.759616 12.967193 2.584977 17 C 5.535664 3.760231 4.791147 12.277036 2.560811 18 C 1.384932 6.019303 7.781838 6.883250 4.474004 19 C 6.878146 5.297676 5.323387 14.271499 3.879441 20 C 6.873235 4.794414 5.348050 13.637161 3.858662 21 C 6.064829 2.209483 1.327574 12.258992 3.632192 22 C 2.321094 6.534617 8.004321 7.793687 4.859777 23 C 7.428947 5.449834 5.575277 14.552641 4.346410 24 C 2.463842 6.714890 8.607162 5.409098 5.579326 25 C 6.408358 1.327067 1.358938 11.695078 4.164698 26 C 3.757853 7.888525 9.665939 4.843251 6.870257 27 C 2.842631 6.515009 8.589571 4.844805 5.639236 28 C 4.895243 8.738364 10.580332 3.518583 7.969289 29 C 4.230826 7.516186 9.603002 3.519605 6.931608 30 C 5.091923 8.578063 10.557867 2.596063 8.003273 31 C 6.489618 9.704171 11.686761 1.164350 9.321732 32 H 3.335392 5.007076 6.147704 10.969637 2.149660 33 H 2.957927 2.747693 4.170651 9.466816 2.167434 34 H 4.075264 3.319155 3.931936 11.134896 2.198860 35 H 2.833047 5.338358 7.228897 9.375887 2.851616 36 H 4.089921 5.568706 7.053261 11.119660 2.787021 37 H 3.282589 6.432908 8.040891 10.195367 3.518846 38 H 3.801314 1.947134 4.085216 9.735271 1.947684 39 H 5.317692 3.599027 5.011930 11.585561 2.724556 40 H 7.604725 6.132476 5.880423 15.105302 4.740463 41 H 7.619020 5.367097 5.931109 14.054788 4.728656 42 H 6.418992 3.239036 2.154567 12.872207 4.037363 43 H 3.364248 7.402628 8.756325 7.762797 5.882146 44 H 7.112239 2.106055 2.154156 11.845699 5.001515 45 H 4.120749 8.301653 9.921087 5.643161 7.163008 46 H 2.462683 5.782203 7.942630 5.661711 4.860328 47 H 5.860902 9.682923 11.445910 3.501050 8.947089 48 H 4.858209 7.650051 9.798650 3.502963 7.254988 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545279 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931365 3.900120 2.498862 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511115 17 C 3.593321 3.657462 1.400549 3.658438 4.951852 18 C 3.694515 4.480240 5.950371 4.304788 2.232299 19 C 4.456171 4.424596 2.458227 4.859826 5.851423 20 C 4.768888 4.825092 2.447648 4.712971 6.205052 21 C 4.944837 2.547153 3.672468 6.174614 5.472464 22 C 3.934288 4.638767 6.242210 4.770082 2.452465 23 C 5.093240 5.108614 2.803936 5.204376 6.558386 24 C 4.961557 5.591967 7.085295 5.364137 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185484 26 C 6.196917 6.730901 8.383490 6.644445 4.749356 27 C 5.242614 5.839942 7.099681 5.413443 4.136187 28 C 7.390580 7.856074 9.488049 7.724248 5.998893 29 C 6.607686 7.104780 8.370348 6.690008 5.524624 30 C 7.574717 8.026862 9.489833 7.751243 6.330706 31 C 8.951730 9.348244 10.790280 9.061111 7.743967 32 H 1.093170 2.830947 2.645479 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166677 2.591576 34 H 2.784944 1.089108 2.836168 4.261364 3.156436 35 H 2.175690 4.213939 3.563852 1.090633 2.762535 36 H 2.180685 4.266246 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722979 38 H 3.238849 2.426519 2.755104 3.806114 3.775410 39 H 3.787130 3.891320 2.134660 3.677832 4.985583 40 H 5.163070 5.107562 3.433475 5.631374 6.486654 41 H 5.653769 5.732041 3.432499 5.421958 7.064748 42 H 5.135833 2.885249 3.971677 6.450514 5.658978 43 H 4.968226 5.524533 7.246712 5.806099 3.512022 44 H 6.536661 4.482065 5.098838 7.350341 7.022419 45 H 6.384848 6.909234 8.651831 6.950434 4.881169 46 H 4.590381 5.244071 6.256753 4.654083 3.728600 47 H 8.329746 8.756593 10.470782 8.698796 6.895257 48 H 7.068128 7.532665 8.616750 7.017790 6.152807 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824673 4.349852 6.855407 4.591491 5.043054 22 C 6.701234 7.351367 1.374866 8.053113 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850346 1.474339 9.307501 9.221416 25 C 4.972001 4.410597 7.279363 5.656804 5.155043 26 C 9.167908 9.211541 2.517488 10.536956 10.579188 27 C 8.153764 7.632889 2.490904 9.461256 9.008445 28 C 10.364856 10.207639 3.789930 11.727275 11.589190 29 C 9.476024 8.802689 3.773089 10.767119 10.168892 30 C 10.511088 10.032131 4.287209 11.839920 11.410728 31 C 11.858171 11.251385 5.718907 13.173076 12.621002 32 H 2.750480 3.871105 4.322418 3.982835 4.839313 33 H 4.150612 4.513114 3.650925 5.485967 5.770792 34 H 2.900065 4.132131 4.823944 4.176738 5.126417 35 H 4.571715 3.870857 4.128502 5.593713 5.021153 36 H 3.373484 3.036136 5.372129 4.159160 3.877706 37 H 4.551153 4.660700 4.313688 5.515864 5.606076 38 H 4.047305 2.925770 4.969524 5.108154 4.250589 39 H 3.356723 1.083086 6.671848 3.874033 2.149662 40 H 2.155551 3.873923 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978181 3.405497 1.083817 42 H 3.749000 4.831334 7.131294 4.441387 5.401922 43 H 7.622857 8.392990 2.219315 8.962922 9.643483 44 H 5.862600 4.970530 7.982509 6.447433 5.625541 45 H 9.291784 9.602765 2.749720 10.662303 10.943917 46 H 7.394389 6.676355 2.679860 8.657681 8.040695 47 H 11.294690 11.236347 4.664059 12.665513 12.616466 48 H 9.813397 8.882817 4.639856 11.050930 10.217090 21 22 23 24 25 21 C 0.000000 22 C 6.939888 0.000000 23 C 5.126496 8.897546 0.000000 24 C 7.829243 2.544864 9.850675 0.000000 25 C 2.098493 7.726486 5.711973 7.948392 0.000000 26 C 8.877284 3.035534 11.155177 1.407115 9.068004 27 C 7.977259 3.786960 9.813473 1.406565 7.738689 28 C 9.904087 4.421827 12.262290 2.431996 9.878335 29 C 9.103132 4.971234 11.050347 2.432367 8.668760 30 C 10.013338 5.234323 12.222428 2.813036 9.702566 31 C 11.233134 6.642325 13.495417 4.244750 10.769629 32 H 4.989169 4.227659 4.857717 5.705385 6.083888 33 H 3.206483 3.878625 6.150668 4.666774 3.883867 34 H 2.655749 4.670659 5.116855 6.078348 4.152483 35 H 6.452473 4.889324 5.753953 4.937970 6.579965 36 H 6.207438 5.794682 4.346018 6.429291 6.650976 37 H 7.053861 4.629766 5.959648 5.384815 7.646226 38 H 3.704292 5.724645 5.156099 5.649565 3.172738 39 H 4.723211 7.343025 3.376873 7.483330 4.339576 40 H 5.104226 8.546834 2.165151 10.016718 6.404861 41 H 5.822759 9.490290 2.146821 9.898790 5.619308 42 H 1.080736 7.009641 5.209701 8.222034 3.157343 43 H 7.687301 1.079842 9.870393 2.952231 8.541924 44 H 3.143247 8.543552 6.314246 8.509141 1.081153 45 H 9.040978 2.737802 11.398069 2.167581 9.459085 46 H 7.373176 4.053383 8.911896 2.150086 7.028879 47 H 10.757250 5.080141 13.251027 3.414197 10.791394 48 H 9.418504 5.912394 11.202671 3.414756 8.755579 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431178 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831144 6.159718 8.101347 7.541883 8.419836 33 H 5.751513 4.969767 6.850404 6.206379 7.053702 34 H 7.111202 6.530255 8.327136 7.835467 8.654849 35 H 6.278440 4.732901 7.223795 5.923453 7.078358 36 H 7.726412 6.404406 8.791202 7.649956 8.764961 37 H 6.548004 5.585637 7.652512 6.843546 7.788478 38 H 6.978043 5.294825 7.828835 6.367258 7.569186 39 H 8.874049 7.086633 9.762549 8.163947 9.453049 40 H 11.187071 10.279552 12.426396 11.612933 12.629383 41 H 11.281852 9.556398 12.219913 10.639952 11.934464 42 H 9.202307 8.531678 10.309989 9.714255 10.550339 43 H 2.925392 4.330664 4.264607 5.333163 5.312870 44 H 9.625860 8.149133 10.322806 8.955379 10.020520 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877346 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413718 2.161825 48 H 3.878875 2.149845 3.413866 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370986 3.258469 0.000000 34 H 10.015308 2.626675 1.778357 0.000000 35 H 8.323598 3.063800 4.285347 4.772424 0.000000 36 H 10.048726 2.501088 4.735474 4.551941 1.775492 37 H 9.102889 2.479090 4.868258 4.902487 1.773788 38 H 8.734725 4.050845 2.617917 3.475170 3.509058 39 H 10.603434 4.332200 4.555524 4.593099 3.573689 40 H 13.989381 4.506360 6.160432 4.656752 6.460746 41 H 13.082460 5.818783 6.625670 6.125805 5.584091 42 H 11.816743 4.953044 3.588875 2.556544 6.884705 43 H 6.650389 5.160839 4.728052 5.461439 5.941631 44 H 10.988752 7.016917 4.780255 5.205038 7.180227 45 H 4.589536 6.864834 5.947624 7.128913 6.743496 46 H 4.604688 5.593561 4.493654 6.030648 3.873600 47 H 2.681454 8.978764 7.732752 9.162604 8.243619 48 H 2.681888 8.068787 6.699032 8.357909 6.136654 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195150 4.736502 2.437529 0.000000 40 H 4.958312 6.157149 6.085675 4.956938 0.000000 41 H 4.548885 6.314817 4.798238 2.500073 4.304213 42 H 6.468418 7.229344 4.532606 5.381978 4.737901 43 H 6.825421 5.583462 6.725470 8.406023 9.388549 44 H 7.341776 8.396520 3.699605 4.735687 7.230591 45 H 8.036278 6.761417 7.502232 9.376760 11.223402 46 H 5.574475 4.970806 4.392783 6.073523 9.528869 47 H 9.776770 8.567493 8.855705 10.818047 13.326424 48 H 7.895010 7.254356 6.452307 8.137856 11.955038 41 42 43 44 45 41 H 0.000000 42 H 6.270898 0.000000 43 H 10.536962 7.685647 0.000000 44 H 5.905004 4.173174 9.360459 0.000000 45 H 11.717504 9.243725 2.261390 10.099182 0.000000 46 H 8.541861 7.991139 4.803776 7.415736 4.302298 47 H 13.269032 11.115892 4.711873 11.242010 2.453861 48 H 10.584759 10.118970 6.354704 8.923234 4.963200 46 47 48 46 H 0.000000 47 H 4.961740 0.000000 48 H 2.479364 4.309815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377776704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 5 cycles NFock= 5 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 0.000000589 -0.000002828 -0.000002022 2 9 0.000000420 -0.000002358 -0.000000575 3 9 -0.000000141 0.000000559 -0.000000126 4 8 -0.000000180 0.000001222 0.000000495 5 7 -0.000000299 -0.000001121 0.000002707 6 7 0.000000103 -0.000000061 -0.000001053 7 7 -0.000000443 0.000000378 0.000003483 8 7 -0.000000287 -0.000001248 0.000004583 9 7 -0.000000463 0.000002888 -0.000000012 10 6 -0.000000046 -0.000000200 0.000000162 11 6 0.000000170 -0.000000203 -0.000001464 12 6 0.000000069 -0.000001374 0.000001076 13 6 -0.000000042 0.000000114 -0.000000088 14 6 0.000000209 0.000000844 -0.000002543 15 6 0.000000367 -0.000000851 -0.000001515 16 6 0.000000234 -0.000001038 -0.000000241 17 6 -0.000000230 0.000001453 0.000000335 18 6 0.000000371 -0.000000949 -0.000001372 19 6 0.000000017 -0.000000931 -0.000000467 20 6 -0.000000322 0.000001593 0.000000297 21 6 -0.000000007 -0.000001954 0.000003441 22 6 0.000000439 -0.000002101 -0.000001709 23 6 0.000000130 0.000000440 0.000000033 24 6 0.000000122 -0.000000036 -0.000001116 25 6 -0.000000690 0.000000026 0.000004442 26 6 0.000000314 -0.000000631 -0.000001381 27 6 -0.000000087 0.000001438 -0.000000632 28 6 -0.000000027 0.000000077 -0.000001102 29 6 -0.000000170 0.000002130 -0.000000212 30 6 -0.000000103 0.000001518 -0.000000565 31 6 -0.000000269 0.000002267 -0.000000286 32 1 0.000000432 -0.000001335 -0.000001795 33 1 0.000000029 -0.000001308 0.000001258 34 1 0.000000140 -0.000002364 0.000000839 35 1 0.000000026 0.000001814 -0.000002173 36 1 0.000000151 0.000001197 -0.000002584 37 1 0.000000372 0.000000560 -0.000003636 38 1 -0.000000334 0.000001382 0.000001535 39 1 -0.000000367 0.000002339 0.000000586 40 1 0.000000349 -0.000001849 -0.000000602 41 1 -0.000000407 0.000002643 0.000000512 42 1 -0.000000028 -0.000002950 0.000003176 43 1 0.000000639 -0.000003011 -0.000001886 44 1 -0.000000792 0.000000869 0.000005399 45 1 0.000000469 -0.000001796 -0.000001571 46 1 -0.000000196 0.000001921 -0.000000475 47 1 0.000000208 -0.000000457 -0.000001150 48 1 -0.000000440 0.000003284 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005399 RMS 0.000001478 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 0.000000045 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 107 DE= -1.82D-11 DEPred=-2.40D-11 R= 7.59D-01 Trust test= 7.59D-01 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00087 0.00241 0.00323 0.00380 0.00526 Eigenvalues --- 0.00735 0.00972 0.01337 0.01458 0.01491 Eigenvalues --- 0.01744 0.01792 0.01902 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02121 0.02130 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02200 Eigenvalues --- 0.02209 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02565 0.02965 0.03770 0.04503 Eigenvalues --- 0.04782 0.04919 0.05374 0.05513 0.05592 Eigenvalues --- 0.05623 0.05849 0.05934 0.06584 0.07250 Eigenvalues --- 0.07985 0.08277 0.08340 0.09421 0.12634 Eigenvalues --- 0.13804 0.15005 0.15475 0.15973 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16015 0.16032 Eigenvalues --- 0.16071 0.16088 0.16118 0.16263 0.17064 Eigenvalues --- 0.18112 0.18813 0.19668 0.20325 0.21984 Eigenvalues --- 0.22428 0.22739 0.23096 0.23885 0.24063 Eigenvalues --- 0.24077 0.24412 0.24920 0.24953 0.25058 Eigenvalues --- 0.25174 0.25480 0.25765 0.25934 0.26315 Eigenvalues --- 0.26683 0.28527 0.28722 0.29509 0.30632 Eigenvalues --- 0.31527 0.31851 0.32998 0.34433 0.34514 Eigenvalues --- 0.34580 0.34702 0.34740 0.34856 0.35041 Eigenvalues --- 0.35243 0.35437 0.35483 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35704 0.36036 0.36085 Eigenvalues --- 0.36231 0.40885 0.41399 0.41679 0.41848 Eigenvalues --- 0.41938 0.42881 0.44216 0.44701 0.45275 Eigenvalues --- 0.45705 0.46152 0.46504 0.46853 0.47161 Eigenvalues --- 0.47234 0.48217 0.49420 0.49547 0.51043 Eigenvalues --- 0.51312 0.52907 0.53749 0.55017 0.59485 Eigenvalues --- 0.61993 0.64134 1.25544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.50349265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.57983 0.42017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 -0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 0.00000 2.78610 R34 2.62606 -0.00000 -0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.65906 -0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 -0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 0.00000 -0.00000 2.65804 R48 2.04921 0.00000 -0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 -0.00000 0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87646 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 -0.00000 0.00000 2.10094 A4 1.90643 -0.00000 -0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 -0.00000 0.00000 -0.00000 1.87051 A10 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 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0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 -0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 -0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 0.00000 2.09162 A81 2.08873 -0.00000 -0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11305 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 -0.00000 -0.00000 -0.00000 -0.00348 D4 3.13550 -0.00000 0.00000 -0.00000 0.00000 3.13550 D5 -2.79576 0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71820 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 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0.00000 0.00000 0.00000 0.00000 -3.13996 D26 0.00625 -0.00000 -0.00000 0.00000 -0.00000 0.00625 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92237 -0.00000 0.00000 0.00000 0.00000 -0.92236 D31 1.25291 0.00000 0.00000 0.00000 0.00000 1.25291 D32 -2.98310 -0.00000 0.00000 0.00000 0.00000 -2.98310 D33 -2.99005 -0.00000 0.00000 0.00000 0.00000 -2.99005 D34 -0.81478 0.00000 0.00000 0.00000 0.00000 -0.81478 D35 1.23239 -0.00000 0.00000 0.00000 0.00000 1.23240 D36 1.17194 0.00000 0.00000 0.00000 0.00000 1.17194 D37 -2.93598 0.00000 0.00000 0.00000 0.00000 -2.93597 D38 -0.88880 0.00000 0.00000 0.00000 0.00000 -0.88880 D39 1.14987 0.00000 -0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 -0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03653 0.00000 -0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08645 0.00000 -0.00000 -0.00000 -0.00000 -3.08646 D43 1.11044 -0.00000 -0.00000 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3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D102 0.00817 -0.00000 -0.00001 -0.00000 -0.00001 0.00816 D103 0.00268 0.00000 -0.00000 -0.00000 -0.00000 0.00268 D104 -3.13407 -0.00000 -0.00001 -0.00000 -0.00001 -3.13408 D105 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 -0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13531 0.00000 0.00000 -0.00000 0.00000 3.13531 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 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 0.000027 0.000004 NO Predicted change in Energy=-1.117555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785101 2.573018 2 9 0 -3.575943 -1.125942 1.748587 3 9 0 -7.051388 -1.125031 -1.411077 4 8 0 -0.882149 0.266430 -1.285306 5 7 0 -2.115586 2.064146 0.705484 6 7 0 1.549894 -1.023393 0.242611 7 7 0 -1.794341 2.768363 -0.416018 8 7 0 -3.442146 3.817353 0.726034 9 7 0 8.661451 1.011325 -1.651977 10 6 0 -1.571929 -0.220250 -0.149370 11 6 0 -0.893979 -1.578999 0.258536 12 6 0 -1.436422 0.809750 1.008306 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817068 -2.549943 -0.934174 15 6 0 0.478252 -1.405637 0.870548 16 6 0 -3.986880 -0.904007 0.469168 17 6 0 -3.548266 -0.266496 -1.777160 18 6 0 2.663827 -0.995034 1.065038 19 6 0 -5.327198 -1.132318 0.191440 20 6 0 -4.886037 -0.481853 -2.108329 21 6 0 -3.098632 2.706289 1.366336 22 6 0 2.423531 -1.376952 2.363750 23 6 0 -5.753536 -0.911342 -1.112609 24 6 0 3.958283 -0.571921 0.500206 25 6 0 -2.620976 3.804827 -0.356664 26 6 0 5.141473 -0.594492 1.261472 27 6 0 4.024912 -0.131184 -0.833861 28 6 0 6.350358 -0.188809 0.714234 29 6 0 5.229237 0.276438 -1.392245 30 6 0 6.403531 0.251211 -0.620684 31 6 0 7.648658 0.670290 -1.189748 32 1 0 -1.535275 -2.019413 1.026517 33 1 0 -0.376969 1.023147 1.163570 34 1 0 -1.864323 0.423994 1.932562 35 1 0 -0.165980 -2.147820 -1.711259 36 1 0 -1.809390 -2.719942 -1.358764 37 1 0 -0.415365 -3.512149 -0.605485 38 1 0 -1.066907 1.224715 -1.353739 39 1 0 -2.850961 0.060734 -2.538581 40 1 0 -6.007418 -1.468674 0.964121 41 1 0 -5.253123 -0.322725 -3.115595 42 1 0 -3.519727 2.338886 2.291369 43 1 0 3.112714 -1.438318 3.192797 44 1 0 -2.623614 4.572567 -1.117887 45 1 0 5.124533 -0.935577 2.290744 46 1 0 3.116984 -0.112061 -1.424271 47 1 0 7.255046 -0.211873 1.311662 48 1 0 5.267157 0.615223 -2.421796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463825 0.000000 3 F 8.794691 4.697042 0.000000 4 O 4.668653 4.289491 6.325463 0.000000 5 N 5.155655 3.660241 6.246025 2.952354 0.000000 6 N 2.575441 5.343471 8.759399 3.148493 4.814862 7 N 6.016610 4.798461 6.617039 2.801326 1.362676 8 N 7.243458 5.049721 6.482363 4.817481 2.198617 9 N 9.385264 12.879657 15.859236 9.579646 11.081994 10 C 3.912038 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743193 2.978669 6.412849 2.421378 1.458244 13 C 5.064397 2.381493 4.152692 2.433210 2.950442 14 C 3.921299 4.103216 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267599 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278464 10.026637 4.437269 5.686005 19 C 6.570212 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364019 4.155528 4.698409 21 C 6.043809 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036151 10.202297 5.190745 5.932502 23 C 7.535928 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657020 11.188020 5.226918 6.624415 25 C 7.160309 5.445780 6.711470 4.050451 2.100844 26 C 4.724800 8.747174 12.493592 6.596308 7.748702 27 C 4.999352 8.088978 11.135767 4.943798 6.700356 28 C 6.102536 10.023949 13.601480 7.517617 8.760599 29 C 6.319480 9.453184 12.360348 6.112330 7.844921 30 C 6.795676 10.348907 13.548195 7.315947 8.810267 31 C 8.223335 11.741036 14.810926 8.540896 10.043665 32 H 2.778626 2.341794 6.096661 3.316048 4.137061 33 H 3.341919 3.897981 7.469360 2.612435 2.077573 34 H 3.490574 2.316417 6.362786 3.368110 2.063723 35 H 4.398456 4.964133 6.967427 2.554003 5.232807 36 H 4.789699 3.913717 5.479509 3.127872 5.219423 37 H 3.803956 4.607048 7.098176 3.867518 5.975321 38 H 5.274533 4.630904 6.429510 0.978330 2.458612 39 H 6.525633 4.507063 4.507869 2.342911 3.883091 40 H 6.964484 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950938 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238469 6.766765 44 H 8.093223 6.449543 7.221757 4.647962 3.142443 45 H 4.454132 8.719430 12.727625 7.093179 7.995669 46 H 4.932210 7.475978 10.218711 4.019406 6.054050 47 H 6.799630 10.878269 14.591820 8.554938 9.662114 48 H 7.142310 9.930970 12.481850 6.263165 8.147647 6 7 8 9 10 6 N 0.000000 7 N 5.098540 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674191 12.650130 0.000000 10 C 3.247224 3.008717 4.535006 10.416173 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586752 2.448054 3.626056 10.444366 1.555467 13 C 4.697321 3.474569 4.468205 11.870329 1.542534 14 C 3.052490 5.432120 7.084475 10.150872 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759618 12.967191 2.584977 17 C 5.535667 3.760231 4.791145 12.277039 2.560811 18 C 1.384932 6.019297 7.781831 6.883250 4.474003 19 C 6.878145 5.297678 5.323387 14.271499 3.879441 20 C 6.873238 4.794414 5.348047 13.637165 3.858662 21 C 6.064824 2.209483 1.327574 12.258984 3.632192 22 C 2.321093 6.534614 8.004316 7.793688 4.859776 23 C 7.428949 5.449835 5.575275 14.552643 4.346410 24 C 2.463842 6.714882 8.607152 5.409099 5.579325 25 C 6.408354 1.327067 1.358938 11.695069 4.164699 26 C 3.757854 7.888490 9.665897 4.843251 6.870246 27 C 2.842629 6.515033 8.589596 4.844805 5.639245 28 C 4.895243 8.738332 10.580293 3.518583 7.969280 29 C 4.230824 7.516206 9.603024 3.519604 6.931615 30 C 5.091923 8.578055 10.557858 2.596063 8.003272 31 C 6.489617 9.704164 11.686751 1.164350 9.321731 32 H 3.335391 5.007077 6.147705 10.969637 2.149660 33 H 2.957920 2.747693 4.170651 9.466810 2.167435 34 H 4.075260 3.319155 3.931936 11.134891 2.198860 35 H 2.833049 5.338357 7.228896 9.375887 2.851616 36 H 4.089923 5.568706 7.053261 11.119660 2.787020 37 H 3.282594 6.432908 8.040892 10.195370 3.518846 38 H 3.801312 1.947134 4.085215 9.735268 1.947685 39 H 5.317696 3.599025 5.011926 11.585565 2.724557 40 H 7.604724 6.132478 5.880424 15.105300 4.740463 41 H 7.619025 5.367096 5.931104 14.054794 4.728656 42 H 6.418986 3.239036 2.154567 12.872198 4.037363 43 H 3.364248 7.402627 8.756322 7.762800 5.882146 44 H 7.112235 2.106055 2.154156 11.845690 5.001516 45 H 4.120753 8.301599 9.921020 5.643160 7.162992 46 H 2.462680 5.782259 7.942687 5.661711 4.860347 47 H 5.860903 9.682876 11.445852 3.501050 8.947076 48 H 4.858206 7.650092 9.798695 3.502963 7.255000 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657460 1.400548 3.658442 4.951854 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638764 6.242209 4.770083 2.452465 23 C 5.093241 5.108612 2.803935 5.204380 6.558386 24 C 4.961558 5.591961 7.085294 5.364140 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196919 6.730875 8.383482 6.644461 4.749358 27 C 5.242612 5.839957 7.099688 5.413430 4.136186 28 C 7.390582 7.856051 9.488042 7.724261 5.998894 29 C 6.607684 7.104792 8.370354 6.689997 5.524623 30 C 7.574717 8.026857 9.489833 7.751244 6.330706 31 C 8.951730 9.348239 10.790280 9.061112 7.743966 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762534 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806113 3.775410 39 H 3.787132 3.891318 2.134659 3.677836 4.985586 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968226 5.524532 7.246711 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384853 6.909193 8.651819 6.950461 4.881172 46 H 4.590377 5.244108 6.256769 4.654055 3.728597 47 H 8.329748 8.756560 10.470772 8.698815 6.895258 48 H 7.068124 7.532690 8.616762 7.017770 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855400 4.591491 5.043051 22 C 6.701230 7.351368 1.374866 8.053109 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850348 1.474339 9.307499 9.221419 25 C 4.972003 4.410595 7.279357 5.656805 5.155041 26 C 9.167899 9.211538 2.517488 10.536948 10.579187 27 C 8.153769 7.632899 2.490904 9.461261 9.008454 28 C 10.364847 10.207636 3.789930 11.727269 11.589189 29 C 9.476029 8.802698 3.773090 10.767124 10.168900 30 C 10.511087 10.032134 4.287209 11.839919 11.410732 31 C 11.858169 11.251388 5.718907 13.173075 12.621006 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571718 3.870863 4.128504 5.593717 5.021160 36 H 3.373487 3.036139 5.372131 4.159165 3.877711 37 H 4.551154 4.660703 4.313692 5.515867 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250592 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131287 4.441386 5.401918 43 H 7.622853 8.392991 2.219315 8.962918 9.643484 44 H 5.862602 4.970529 7.982504 6.447435 5.625539 45 H 9.291770 9.602758 2.749721 10.662292 10.943913 46 H 7.394401 6.676371 2.679860 8.657693 8.040710 47 H 11.294678 11.236341 4.664059 12.665503 12.616462 48 H 9.813406 8.882830 4.639856 11.050939 10.217102 21 22 23 24 25 21 C 0.000000 22 C 6.939883 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829234 2.544865 9.850676 0.000000 25 C 2.098493 7.726483 5.711973 7.948384 0.000000 26 C 8.877245 3.035534 11.155173 1.407115 9.067965 27 C 7.977280 3.786961 9.813480 1.406565 7.738716 28 C 9.904052 4.421827 12.262286 2.431996 9.878299 29 C 9.103151 4.971236 11.050354 2.432367 8.668783 30 C 10.013329 5.234325 12.222430 2.813037 9.702557 31 C 11.233126 6.642327 13.495419 4.244750 10.769621 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878622 6.150667 4.666766 3.883867 34 H 2.655749 4.670655 5.116851 6.078341 4.152483 35 H 6.452473 4.889325 5.753959 4.937973 6.579964 36 H 6.207439 5.794683 4.346023 6.429294 6.650976 37 H 7.053862 4.629768 5.959651 5.384821 7.646226 38 H 3.704292 5.724644 5.156101 5.649562 3.172738 39 H 4.723207 7.343028 3.376873 7.483334 4.339572 40 H 5.104226 8.546828 2.165152 10.016715 6.404863 41 H 5.822754 9.490292 2.146821 9.898794 5.619304 42 H 1.080736 7.009636 5.209698 8.222025 3.157343 43 H 7.687298 1.079842 9.870391 2.952232 8.541923 44 H 3.143247 8.543549 6.314246 8.509133 1.081153 45 H 9.040916 2.737802 11.398061 2.167582 9.459023 46 H 7.373226 4.053385 8.911908 2.150086 7.028938 47 H 10.757198 5.080141 13.251021 3.414197 10.791339 48 H 9.418542 5.912396 11.202681 3.414756 8.755626 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831146 6.159715 8.101348 7.541880 8.419836 33 H 5.751482 4.969785 6.850377 6.206393 7.053696 34 H 7.111178 6.530269 8.327114 7.835478 8.654844 35 H 6.278456 4.732887 7.223808 5.923441 7.078359 36 H 7.726426 6.404394 8.791214 7.649946 8.764963 37 H 6.548030 5.585619 7.652533 6.843531 7.788482 38 H 6.978024 5.294842 7.828818 6.367271 7.569182 39 H 8.874048 7.086644 9.762548 8.163958 9.453054 40 H 11.187063 10.279555 12.426388 11.612936 12.629381 41 H 11.281852 9.556408 12.219914 10.639962 11.934469 42 H 9.202270 8.531698 10.309955 9.714272 10.550331 43 H 2.925392 4.330667 4.264608 5.333167 5.312872 44 H 9.625820 8.149161 10.322768 8.955404 10.020512 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370980 3.258470 0.000000 34 H 10.015303 2.626676 1.778357 0.000000 35 H 8.323598 3.063800 4.285345 4.772423 0.000000 36 H 10.048727 2.501089 4.735473 4.551942 1.775492 37 H 9.102892 2.479090 4.868258 4.902487 1.773788 38 H 8.734722 4.050846 2.617917 3.475169 3.509057 39 H 10.603439 4.332201 4.555524 4.593097 3.573695 40 H 13.989380 4.506359 6.160430 4.656748 6.460750 41 H 13.082466 5.818783 6.625670 6.125802 5.584099 42 H 11.816734 4.953046 3.588875 2.556544 6.884706 43 H 6.650392 5.160838 4.728050 5.461437 5.941632 44 H 10.988744 7.016919 4.780255 5.205038 7.180226 45 H 4.589536 6.864840 5.947575 7.128874 6.743522 46 H 4.604688 5.593556 4.493698 6.030680 3.873567 47 H 2.681454 8.978766 7.732714 9.162572 8.243638 48 H 2.681888 8.068783 6.699061 8.357931 6.136632 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958317 6.157151 6.085677 4.956938 0.000000 41 H 4.548890 6.314823 4.798240 2.500074 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737901 43 H 6.825421 5.583463 6.725471 8.406026 9.388542 44 H 7.341775 8.396520 3.699605 4.735684 7.230594 45 H 8.036303 6.761460 7.502203 9.376755 11.223389 46 H 5.574450 4.970764 4.392822 6.073542 9.528878 47 H 9.776788 8.567524 8.855679 10.818044 13.326413 48 H 7.894991 7.254326 6.452333 8.137871 11.955045 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685643 0.000000 44 H 5.905001 4.173174 9.360459 0.000000 45 H 11.717502 9.243665 2.261386 10.099119 0.000000 46 H 8.541876 7.991186 4.803779 7.415798 4.302299 47 H 13.269031 11.115841 4.711873 11.241952 2.453860 48 H 10.584772 10.119005 6.354707 8.923285 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378579979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1352 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2899 1271. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 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 0.000000673 -0.000002668 -0.000001958 2 9 0.000000410 -0.000002375 -0.000000557 3 9 -0.000000014 0.000000577 -0.000000090 4 8 -0.000000209 0.000001235 0.000000518 5 7 -0.000000293 -0.000001011 0.000002730 6 7 0.000000140 -0.000000057 -0.000001335 7 7 -0.000000364 0.000000284 0.000003188 8 7 -0.000000385 -0.000001405 0.000004807 9 7 -0.000000448 0.000002888 -0.000000020 10 6 0.000000019 -0.000000060 0.000000031 11 6 0.000000226 -0.000000436 -0.000001504 12 6 0.000000063 -0.000001365 0.000001195 13 6 0.000000020 0.000000108 0.000000062 14 6 0.000000185 0.000000887 -0.000002516 15 6 0.000000272 -0.000000879 -0.000001405 16 6 0.000000122 -0.000001053 -0.000000315 17 6 -0.000000260 0.000001430 0.000000272 18 6 0.000000209 -0.000000856 -0.000001238 19 6 0.000000155 -0.000000924 -0.000000380 20 6 -0.000000258 0.000001601 0.000000300 21 6 -0.000000269 -0.000001793 0.000003492 22 6 0.000000473 -0.000002243 -0.000001674 23 6 -0.000000082 0.000000417 -0.000000061 24 6 0.000000155 -0.000000044 -0.000001039 25 6 -0.000000543 0.000000017 0.000004525 26 6 0.000000359 -0.000000688 -0.000001233 27 6 -0.000000096 0.000001466 -0.000000742 28 6 0.000000121 0.000000085 -0.000001123 29 6 -0.000000124 0.000002201 -0.000000323 30 6 -0.000000174 0.000001482 -0.000000508 31 6 -0.000000237 0.000002290 -0.000000287 32 1 0.000000394 -0.000001318 -0.000001844 33 1 0.000000039 -0.000001311 0.000001248 34 1 0.000000199 -0.000002336 0.000000834 35 1 0.000000033 0.000001809 -0.000002191 36 1 0.000000153 0.000001208 -0.000002570 37 1 0.000000370 0.000000582 -0.000003618 38 1 -0.000000384 0.000001312 0.000001578 39 1 -0.000000377 0.000002342 0.000000568 40 1 0.000000327 -0.000001844 -0.000000625 41 1 -0.000000405 0.000002642 0.000000509 42 1 0.000000044 -0.000002935 0.000003064 43 1 0.000000623 -0.000003039 -0.000001907 44 1 -0.000000774 0.000000838 0.000005394 45 1 0.000000427 -0.000001807 -0.000001633 46 1 -0.000000244 0.000001932 -0.000000472 47 1 0.000000183 -0.000000473 -0.000001170 48 1 -0.000000454 0.000003287 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005394 RMS 0.000001478 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 0.000000027 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= 1.86D-11 DEPred=-1.12D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00241 0.00328 0.00397 0.00527 Eigenvalues --- 0.00738 0.00973 0.01333 0.01452 0.01490 Eigenvalues --- 0.01745 0.01795 0.01895 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02121 0.02130 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02200 Eigenvalues --- 0.02206 0.02228 0.02235 0.02273 0.02400 Eigenvalues --- 0.02448 0.02579 0.02965 0.03769 0.04586 Eigenvalues --- 0.04779 0.04918 0.05383 0.05514 0.05622 Eigenvalues --- 0.05635 0.05851 0.05954 0.06585 0.07246 Eigenvalues --- 0.07987 0.08270 0.08354 0.09423 0.12635 Eigenvalues --- 0.13857 0.15017 0.15507 0.15973 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16015 0.16032 Eigenvalues --- 0.16069 0.16088 0.16119 0.16268 0.17065 Eigenvalues --- 0.18112 0.18813 0.19742 0.20382 0.21984 Eigenvalues --- 0.22429 0.22744 0.23091 0.23886 0.24062 Eigenvalues --- 0.24075 0.24412 0.24911 0.24955 0.25061 Eigenvalues --- 0.25183 0.25479 0.25768 0.25946 0.26296 Eigenvalues --- 0.26675 0.28518 0.28699 0.29541 0.30621 Eigenvalues --- 0.31533 0.31842 0.33031 0.34433 0.34531 Eigenvalues --- 0.34593 0.34710 0.34740 0.34871 0.35063 Eigenvalues --- 0.35242 0.35437 0.35481 0.35516 0.35537 Eigenvalues --- 0.35623 0.35670 0.35704 0.36030 0.36081 Eigenvalues --- 0.36228 0.40928 0.41385 0.41704 0.41803 Eigenvalues --- 0.41950 0.42860 0.44212 0.44739 0.45308 Eigenvalues --- 0.45718 0.46150 0.46502 0.46839 0.47160 Eigenvalues --- 0.47227 0.48198 0.49453 0.49530 0.51057 Eigenvalues --- 0.51576 0.52916 0.53710 0.55044 0.59581 Eigenvalues --- 0.62070 0.64007 1.25636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.47978414D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.80893760D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87646 A3 2.10094 0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 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2.10437 A59 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 -0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.116204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785089 2.573026 2 9 0 -3.575945 -1.125933 1.748590 3 9 0 -7.051384 -1.125041 -1.411081 4 8 0 -0.882148 0.266427 -1.285305 5 7 0 -2.115589 2.064149 0.705477 6 7 0 1.549895 -1.023391 0.242615 7 7 0 -1.794344 2.768363 -0.416027 8 7 0 -3.442152 3.817354 0.726020 9 7 0 8.661450 1.011325 -1.651979 10 6 0 -1.571928 -0.220249 -0.149368 11 6 0 -0.893978 -1.578996 0.258543 12 6 0 -1.436423 0.809756 1.008304 13 6 0 -3.058002 -0.467623 -0.480731 14 6 0 -0.817067 -2.549946 -0.934163 15 6 0 0.478253 -1.405632 0.870555 16 6 0 -3.986881 -0.904005 0.469169 17 6 0 -3.548263 -0.266504 -1.777162 18 6 0 2.663828 -0.995031 1.065041 19 6 0 -5.327197 -1.132318 0.191439 20 6 0 -4.886033 -0.481863 -2.108332 21 6 0 -3.098637 2.706292 1.366327 22 6 0 2.423532 -1.376944 2.363755 23 6 0 -5.753534 -0.911348 -1.112611 24 6 0 3.958284 -0.571921 0.500207 25 6 0 -2.620981 3.804825 -0.356677 26 6 0 5.141482 -0.594537 1.261458 27 6 0 4.024903 -0.131141 -0.833847 28 6 0 6.350367 -0.188853 0.714220 29 6 0 5.229228 0.276480 -1.392231 30 6 0 6.403531 0.251211 -0.620684 31 6 0 7.648658 0.670290 -1.189749 32 1 0 -1.535275 -2.019407 1.026526 33 1 0 -0.376971 1.023154 1.163567 34 1 0 -1.864324 0.424002 1.932562 35 1 0 -0.165979 -2.147825 -1.711249 36 1 0 -1.809389 -2.719946 -1.358752 37 1 0 -0.415364 -3.512150 -0.605469 38 1 0 -1.066908 1.224712 -1.353742 39 1 0 -2.850957 0.060722 -2.538583 40 1 0 -6.007419 -1.468671 0.964121 41 1 0 -5.253118 -0.322741 -3.115600 42 1 0 -3.519731 2.338892 2.291361 43 1 0 3.112716 -1.438304 3.192802 44 1 0 -2.623620 4.572563 -1.117902 45 1 0 5.124551 -0.935659 2.290717 46 1 0 3.116969 -0.111985 -1.424245 47 1 0 7.255062 -0.211952 1.311636 48 1 0 5.267142 0.615300 -2.421771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463829 0.000000 3 F 8.794692 4.697042 0.000000 4 O 4.668652 4.289491 6.325463 0.000000 5 N 5.155656 3.660239 6.246025 2.952355 0.000000 6 N 2.575441 5.343473 8.759398 3.148492 4.814864 7 N 6.016611 4.798459 6.617038 2.801326 1.362676 8 N 7.243459 5.049716 6.482362 4.817482 2.198617 9 N 9.385263 12.879658 15.859233 9.579644 11.081995 10 C 3.912039 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395887 2.406074 3.868409 12 C 3.743194 2.978669 6.412850 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950441 14 C 3.921298 4.103216 6.412840 2.838924 5.066009 15 C 1.767061 4.157607 7.872740 3.048639 4.335279 16 C 5.267601 1.361999 3.602135 3.753326 3.516747 17 C 6.308919 3.629092 3.625322 2.762989 3.694320 18 C 2.553012 6.278467 10.026636 4.437268 5.686009 19 C 6.570214 2.343426 2.353921 4.888326 4.560270 20 C 7.450217 4.123955 2.364018 4.155527 4.698411 21 C 6.043811 3.880708 6.165818 4.230475 1.347388 22 C 1.724365 6.036155 10.202298 5.190744 5.932506 23 C 7.535930 3.602001 1.348764 5.014717 5.039214 24 C 3.998642 7.657023 11.188019 5.226917 6.624420 25 C 7.160310 5.445776 6.711469 4.050451 2.100844 26 C 4.724800 8.747184 12.493594 6.596316 7.748730 27 C 4.999351 8.088973 11.135762 4.943787 6.700333 28 C 6.102536 10.023957 13.601482 7.517623 8.760623 29 C 6.319480 9.453179 12.360342 6.112319 7.844902 30 C 6.795676 10.348909 13.548193 7.315945 8.810270 31 C 8.223335 11.741038 14.810923 8.540894 10.043667 32 H 2.778627 2.341796 6.096661 3.316048 4.137060 33 H 3.341920 3.897982 7.469360 2.612434 2.077573 34 H 3.490574 2.316417 6.362788 3.368110 2.063723 35 H 4.398455 4.964133 6.967424 2.554004 5.232807 36 H 4.789699 3.913716 5.479505 3.127874 5.219422 37 H 3.803956 4.607049 7.098173 3.867519 5.975321 38 H 5.274533 4.630903 6.429509 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883094 40 H 6.964487 2.577775 2.617161 5.859939 5.262514 41 H 8.406663 5.207530 2.604387 4.775194 5.490169 42 H 5.950939 3.507530 6.178954 4.903519 2.135913 43 H 2.456338 6.849928 11.162563 6.238468 6.766767 44 H 8.093224 6.449539 7.221755 4.647963 3.142443 45 H 4.454132 8.719445 12.727630 7.093192 7.995715 46 H 4.932209 7.475966 10.218701 4.019382 6.054002 47 H 6.799630 10.878281 14.591824 8.554948 9.662151 48 H 7.142309 9.930961 12.481841 6.263148 8.147611 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674193 12.650133 0.000000 10 C 3.247224 3.008717 4.535006 10.416172 0.000000 11 C 2.506285 4.490571 5.986010 10.082959 1.572323 12 C 3.586753 2.448054 3.626055 10.444366 1.555467 13 C 4.697321 3.474568 4.468204 11.870328 1.542534 14 C 3.052488 5.432121 7.084474 10.150872 2.571615 15 C 1.299551 4.923639 6.532231 8.897729 2.578491 16 C 5.542694 4.367731 4.759614 12.967191 2.584977 17 C 5.535665 3.760231 4.791146 12.277036 2.560811 18 C 1.384932 6.019302 7.781836 6.883250 4.474004 19 C 6.878145 5.297676 5.323384 14.271498 3.879441 20 C 6.873236 4.794414 5.348047 13.637161 3.858662 21 C 6.064826 2.209484 1.327574 12.258986 3.632192 22 C 2.321094 6.534618 8.004321 7.793688 4.859777 23 C 7.428948 5.449834 5.575274 14.552641 4.346410 24 C 2.463842 6.714887 8.607158 5.409098 5.579325 25 C 6.408356 1.327067 1.358938 11.695072 4.164698 26 C 3.757853 7.888519 9.665932 4.843251 6.870255 27 C 2.842631 6.515009 8.589570 4.844805 5.639235 28 C 4.895243 8.738358 10.580324 3.518583 7.969287 29 C 4.230825 7.516184 9.603000 3.519604 6.931607 30 C 5.091923 8.578058 10.557862 2.596063 8.003271 31 C 6.489617 9.704166 11.686755 1.164350 9.321730 32 H 3.335391 5.007076 6.147703 10.969637 2.149660 33 H 2.957923 2.747693 4.170652 9.466810 2.167434 34 H 4.075261 3.319156 3.931936 11.134891 2.198860 35 H 2.833048 5.338359 7.228896 9.375887 2.851616 36 H 4.089922 5.568706 7.053260 11.119660 2.787020 37 H 3.282592 6.432908 8.040891 10.195370 3.518846 38 H 3.801313 1.947135 4.085216 9.735267 1.947684 39 H 5.317693 3.599027 5.011929 11.585562 2.724557 40 H 7.604724 6.132476 5.880420 15.105300 4.740463 41 H 7.619022 5.367097 5.931107 14.054790 4.728656 42 H 6.418988 3.239036 2.154567 12.872201 4.037362 43 H 3.364248 7.402630 8.756326 7.762799 5.882147 44 H 7.112238 2.106055 2.154156 11.845694 5.001516 45 H 4.120750 8.301647 9.921078 5.643161 7.163006 46 H 2.462683 5.782206 7.942632 5.661711 4.860328 47 H 5.860902 9.682915 11.445901 3.501049 8.947087 48 H 4.858208 7.650050 9.798650 3.502963 7.254987 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511115 17 C 3.593321 3.657461 1.400549 3.658440 4.951853 18 C 3.694515 4.480238 5.950371 4.304789 2.232299 19 C 4.456171 4.424595 2.458227 4.859827 5.851423 20 C 4.768888 4.825091 2.447648 4.712973 6.205052 21 C 4.944836 2.547153 3.672467 6.174614 5.472463 22 C 3.934288 4.638767 6.242210 4.770082 2.452465 23 C 5.093240 5.108613 2.803936 5.204378 6.558386 24 C 4.961557 5.591964 7.085294 5.364138 3.597617 25 C 5.687404 3.498113 4.296532 6.631041 6.185484 26 C 6.196917 6.730896 8.383489 6.644448 4.749357 27 C 5.242613 5.839940 7.099681 5.413442 4.136187 28 C 7.390581 7.856068 9.488047 7.724250 5.998893 29 C 6.607685 7.104777 8.370347 6.690008 5.524624 30 C 7.574717 8.026858 9.489832 7.751244 6.330706 31 C 8.951730 9.348240 10.790279 9.061112 7.743966 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803132 1.091826 3.480526 4.166677 2.591575 34 H 2.784943 1.089108 2.836168 4.261363 3.156435 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266246 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722979 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787130 3.891320 2.134659 3.677833 4.985585 40 H 5.163070 5.107561 3.433475 5.631375 6.486653 41 H 5.653769 5.732040 3.432499 5.421960 7.064749 42 H 5.135832 2.885250 3.971676 6.450513 5.658977 43 H 4.968226 5.524533 7.246712 5.806099 3.512022 44 H 6.536661 4.482065 5.098838 7.350342 7.022420 45 H 6.384850 6.909228 8.651830 6.950439 4.881170 46 H 4.590380 5.244071 6.256753 4.654081 3.728599 47 H 8.329746 8.756587 10.470781 8.698799 6.895257 48 H 7.068127 7.532663 8.616750 7.017788 6.152807 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824672 4.349851 6.855405 4.591489 5.043052 22 C 6.701233 7.351368 1.374866 8.053112 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850347 1.474339 9.307500 9.221417 25 C 4.972000 4.410595 7.279362 5.656803 5.155041 26 C 9.167906 9.211541 2.517488 10.536954 10.579189 27 C 8.153763 7.632891 2.490905 9.461255 9.008446 28 C 10.364853 10.207639 3.789930 11.727273 11.589191 29 C 9.476023 8.802690 3.773090 10.767119 10.168893 30 C 10.511087 10.032132 4.287209 11.839919 11.410729 31 C 11.858169 11.251385 5.718907 13.173075 12.621003 32 H 2.750480 3.871105 4.322418 3.982835 4.839313 33 H 4.150612 4.513114 3.650922 5.485967 5.770792 34 H 2.900063 4.132130 4.823941 4.176737 5.126416 35 H 4.571717 3.870860 4.128502 5.593715 5.021156 36 H 3.373486 3.036137 5.372130 4.159162 3.877708 37 H 4.551153 4.660701 4.313689 5.515865 5.606078 38 H 4.047305 2.925771 4.969523 5.108154 4.250591 39 H 3.356723 1.083086 6.671850 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.748998 4.831333 7.131291 4.441384 5.401919 43 H 7.622856 8.392991 2.219315 8.962920 9.643484 44 H 5.862599 4.970529 7.982509 6.447431 5.625539 45 H 9.291782 9.602766 2.749720 10.662302 10.943918 46 H 7.394389 6.676357 2.679861 8.657682 8.040697 47 H 11.294688 11.236347 4.664059 12.665511 12.616466 48 H 9.813396 8.882818 4.639856 11.050930 10.217092 21 22 23 24 25 21 C 0.000000 22 C 6.939887 0.000000 23 C 5.126493 8.897545 0.000000 24 C 7.829239 2.544864 9.850675 0.000000 25 C 2.098493 7.726487 5.711971 7.948389 0.000000 26 C 8.877277 3.035535 11.155176 1.407115 9.067998 27 C 7.977257 3.786961 9.813474 1.406565 7.738689 28 C 9.904080 4.421828 12.262289 2.431996 9.878329 29 C 9.103130 4.971235 11.050348 2.432367 8.668759 30 C 10.013333 5.234324 12.222428 2.813036 9.702561 31 C 11.233129 6.642326 13.495417 4.244750 10.769624 32 H 4.989168 4.227659 4.857716 5.705385 6.083888 33 H 3.206483 3.878626 6.150668 4.666770 3.883867 34 H 2.655749 4.670657 5.116854 6.078344 4.152483 35 H 6.452473 4.889324 5.753956 4.937971 6.579965 36 H 6.207437 5.794682 4.346020 6.429292 6.650976 37 H 7.053861 4.629766 5.959649 5.384818 7.646226 38 H 3.704293 5.724646 5.156100 5.649564 3.172739 39 H 4.723210 7.343027 3.376873 7.483332 4.339575 40 H 5.104223 8.546831 2.165152 10.016717 6.404860 41 H 5.822757 9.490291 2.146821 9.898791 5.619306 42 H 1.080736 7.009640 5.209698 8.222030 3.157343 43 H 7.687301 1.079842 9.870393 2.952232 8.541926 44 H 3.143247 8.543554 6.314244 8.509139 1.081153 45 H 9.040969 2.737803 11.398068 2.167581 9.459078 46 H 7.373177 4.053384 8.911897 2.150086 7.028882 47 H 10.757241 5.080142 13.251026 3.414197 10.791386 48 H 9.418503 5.912394 11.202671 3.414756 8.755579 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831145 6.159717 8.101347 7.541882 8.419836 33 H 5.751507 4.969764 6.850398 6.206375 7.053697 34 H 7.111197 6.530252 8.327130 7.835464 8.654845 35 H 6.278443 4.732900 7.223797 5.923453 7.078359 36 H 7.726415 6.404405 8.791204 7.649956 8.764962 37 H 6.548009 5.585638 7.652516 6.843547 7.788481 38 H 6.978040 5.294825 7.828831 6.367256 7.569183 39 H 8.874050 7.086635 9.762550 8.163949 9.453050 40 H 11.187069 10.279551 12.426394 11.612932 12.629381 41 H 11.281853 9.556400 12.219914 10.639955 11.934466 42 H 9.202300 8.531676 10.309981 9.714252 10.550334 43 H 2.925393 4.330665 4.264609 5.333164 5.312871 44 H 9.625855 8.149134 10.322800 8.955378 10.020517 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877346 2.147923 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370981 3.258470 0.000000 34 H 10.015303 2.626675 1.778357 0.000000 35 H 8.323598 3.063800 4.285346 4.772423 0.000000 36 H 10.048727 2.501088 4.735474 4.551941 1.775492 37 H 9.102892 2.479090 4.868258 4.902486 1.773788 38 H 8.734721 4.050845 2.617916 3.475170 3.509058 39 H 10.603435 4.332200 4.555524 4.593099 3.573691 40 H 13.989379 4.506359 6.160431 4.656750 6.460748 41 H 13.082462 5.818782 6.625670 6.125804 5.584094 42 H 11.816737 4.953044 3.588876 2.556544 6.884705 43 H 6.650391 5.160839 4.728053 5.461439 5.941631 44 H 10.988748 7.016918 4.780255 5.205038 7.180228 45 H 4.589536 6.864836 5.947617 7.128907 6.743500 46 H 4.604688 5.593559 4.493654 6.030647 3.873598 47 H 2.681454 8.978764 7.732745 9.162597 8.243621 48 H 2.681887 8.068786 6.699030 8.357907 6.136652 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195150 4.736503 2.437530 0.000000 40 H 4.958315 6.157150 6.085676 4.956938 0.000000 41 H 4.548887 6.314819 4.798240 2.500073 4.304213 42 H 6.468418 7.229343 4.532606 5.381977 4.737899 43 H 6.825421 5.583462 6.725472 8.406025 9.388546 44 H 7.341775 8.396521 3.699606 4.735686 7.230589 45 H 8.036282 6.761424 7.502229 9.376761 11.223400 46 H 5.574473 4.970803 4.392784 6.073526 9.528868 47 H 9.776772 8.567499 8.855700 10.818048 13.326421 48 H 7.895009 7.254355 6.452306 8.137858 11.955037 41 42 43 44 45 41 H 0.000000 42 H 6.270896 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360462 0.000000 45 H 11.717505 9.243716 2.261391 10.099175 0.000000 46 H 8.541864 7.991140 4.803776 7.415740 4.302299 47 H 13.269033 11.115883 4.711874 11.242002 2.453861 48 H 10.584761 10.118968 6.354705 8.923235 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378605249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2850 2654. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2823 2595. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000527 -0.000002760 -0.000001976 2 9 0.000000386 -0.000002357 -0.000000632 3 9 -0.000000126 0.000000565 -0.000000119 4 8 -0.000000212 0.000001243 0.000000534 5 7 -0.000000087 -0.000001169 0.000002584 6 7 0.000000161 -0.000000074 -0.000001070 7 7 -0.000000513 0.000000216 0.000003527 8 7 -0.000000357 -0.000001130 0.000004542 9 7 -0.000000363 0.000002923 -0.000000060 10 6 -0.000000064 -0.000000128 0.000000145 11 6 0.000000231 -0.000000310 -0.000001461 12 6 0.000000016 -0.000001270 0.000001130 13 6 -0.000000041 0.000000094 -0.000000024 14 6 0.000000207 0.000000862 -0.000002527 15 6 0.000000318 -0.000000893 -0.000001509 16 6 0.000000245 -0.000001044 -0.000000259 17 6 -0.000000208 0.000001440 0.000000358 18 6 0.000000439 -0.000000814 -0.000001446 19 6 0.000000116 -0.000000927 -0.000000394 20 6 -0.000000274 0.000001605 0.000000276 21 6 -0.000000056 -0.000001926 0.000003375 22 6 0.000000513 -0.000002155 -0.000001809 23 6 0.000000039 0.000000426 -0.000000013 24 6 0.000000133 -0.000000024 -0.000001121 25 6 -0.000000664 0.000000033 0.000004570 26 6 0.000000089 -0.000000680 -0.000001366 27 6 -0.000000132 0.000001366 -0.000000479 28 6 0.000000049 0.000000032 -0.000000905 29 6 -0.000000385 0.000002130 -0.000000352 30 6 -0.000000091 0.000001526 -0.000000582 31 6 -0.000000207 0.000002287 -0.000000301 32 1 0.000000414 -0.000001320 -0.000001837 33 1 0.000000014 -0.000001315 0.000001256 34 1 0.000000187 -0.000002346 0.000000823 35 1 0.000000026 0.000001805 -0.000002181 36 1 0.000000157 0.000001204 -0.000002574 37 1 0.000000370 0.000000575 -0.000003633 38 1 -0.000000354 0.000001341 0.000001539 39 1 -0.000000385 0.000002341 0.000000578 40 1 0.000000328 -0.000001850 -0.000000609 41 1 -0.000000414 0.000002646 0.000000502 42 1 -0.000000038 -0.000002978 0.000003219 43 1 0.000000654 -0.000003027 -0.000001869 44 1 -0.000000783 0.000000850 0.000005402 45 1 0.000000465 -0.000001781 -0.000001616 46 1 -0.000000149 0.000001924 -0.000000462 47 1 0.000000242 -0.000000448 -0.000001143 48 1 -0.000000423 0.000003291 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005402 RMS 0.000001477 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 0.000000038 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 109 DE= -2.27D-12 DEPred=-3.12D-12 R= 7.30D-01 Trust test= 7.30D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00093 0.00240 0.00319 0.00375 0.00525 Eigenvalues --- 0.00737 0.00972 0.01334 0.01459 0.01494 Eigenvalues --- 0.01744 0.01790 0.01904 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02121 0.02130 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02210 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02562 0.02965 0.03769 0.04465 Eigenvalues --- 0.04780 0.04919 0.05373 0.05514 0.05596 Eigenvalues --- 0.05623 0.05845 0.05933 0.06610 0.07247 Eigenvalues --- 0.07988 0.08290 0.08364 0.09421 0.12624 Eigenvalues --- 0.13808 0.15010 0.15457 0.15974 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16033 Eigenvalues --- 0.16070 0.16088 0.16118 0.16266 0.17070 Eigenvalues --- 0.18108 0.18801 0.19661 0.20306 0.21984 Eigenvalues --- 0.22427 0.22740 0.23101 0.23885 0.24062 Eigenvalues --- 0.24079 0.24410 0.24923 0.24952 0.25055 Eigenvalues --- 0.25173 0.25482 0.25768 0.25937 0.26312 Eigenvalues --- 0.26667 0.28512 0.28709 0.29504 0.30633 Eigenvalues --- 0.31521 0.31847 0.33019 0.34432 0.34500 Eigenvalues --- 0.34577 0.34705 0.34739 0.34849 0.35061 Eigenvalues --- 0.35249 0.35437 0.35491 0.35509 0.35537 Eigenvalues --- 0.35626 0.35676 0.35703 0.36039 0.36090 Eigenvalues --- 0.36239 0.40899 0.41435 0.41646 0.41886 Eigenvalues --- 0.41942 0.42874 0.44188 0.44721 0.45301 Eigenvalues --- 0.45709 0.46148 0.46497 0.46854 0.47163 Eigenvalues --- 0.47231 0.48193 0.49407 0.49523 0.51067 Eigenvalues --- 0.51371 0.52931 0.53743 0.54991 0.59465 Eigenvalues --- 0.62000 0.64071 1.25572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.97165616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.31154392D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87646 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.836175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785108 2.573007 2 9 0 -3.575937 -1.125951 1.748584 3 9 0 -7.051391 -1.125024 -1.411072 4 8 0 -0.882152 0.266439 -1.285308 5 7 0 -2.115585 2.064144 0.705496 6 7 0 1.549896 -1.023394 0.242604 7 7 0 -1.794343 2.768368 -0.416002 8 7 0 -3.442151 3.817346 0.726056 9 7 0 8.661459 1.011310 -1.651975 10 6 0 -1.571929 -0.220247 -0.149373 11 6 0 -0.893978 -1.578998 0.258523 12 6 0 -1.436420 0.809747 1.008309 13 6 0 -3.058004 -0.467618 -0.480733 14 6 0 -0.817065 -2.549935 -0.934193 15 6 0 0.478252 -1.405639 0.870539 16 6 0 -3.986879 -0.904010 0.469166 17 6 0 -3.548271 -0.266485 -1.777159 18 6 0 2.663827 -0.995034 1.065033 19 6 0 -5.327197 -1.132319 0.191440 20 6 0 -4.886042 -0.481840 -2.108325 21 6 0 -3.098633 2.706281 1.366352 22 6 0 2.423527 -1.376955 2.363744 23 6 0 -5.753539 -0.911336 -1.112605 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620983 3.804828 -0.356644 26 6 0 5.141461 -0.594435 1.261491 27 6 0 4.024926 -0.131243 -0.833881 28 6 0 6.350348 -0.188755 0.714255 29 6 0 5.229253 0.276374 -1.392265 30 6 0 6.403535 0.251203 -0.620683 31 6 0 7.648665 0.670279 -1.189746 32 1 0 -1.535274 -2.019419 1.026501 33 1 0 -0.376967 1.023142 1.163569 34 1 0 -1.864318 0.423985 1.932564 35 1 0 -0.165978 -2.147805 -1.711275 36 1 0 -1.809387 -2.719932 -1.358784 37 1 0 -0.415360 -3.512142 -0.605510 38 1 0 -1.066913 1.224724 -1.353736 39 1 0 -2.850968 0.060750 -2.538580 40 1 0 -6.007415 -1.468681 0.964122 41 1 0 -5.253131 -0.322706 -3.115590 42 1 0 -3.519725 2.338871 2.291384 43 1 0 3.112709 -1.438326 3.192792 44 1 0 -2.623623 4.572572 -1.117862 45 1 0 5.124511 -0.935467 2.290780 46 1 0 3.117007 -0.112163 -1.424307 47 1 0 7.255026 -0.211774 1.311699 48 1 0 5.267184 0.615113 -2.421830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463815 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668653 4.289490 6.325463 0.000000 5 N 5.155649 3.660242 6.246025 2.952355 0.000000 6 N 2.575441 5.343469 8.759401 3.148498 4.814864 7 N 6.016606 4.798462 6.617040 2.801327 1.362676 8 N 7.243451 5.049718 6.482357 4.817481 2.198617 9 N 9.385265 12.879657 15.859243 9.579655 11.082004 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395887 2.406074 3.868410 12 C 3.743187 2.978669 6.412850 2.421378 1.458244 13 C 5.064392 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103218 6.412846 2.838922 5.066010 15 C 1.767061 4.157601 7.872739 3.048642 4.335277 16 C 5.267592 1.361999 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278458 10.026637 4.437272 5.686002 19 C 6.570204 2.343426 2.353921 4.888326 4.560271 20 C 7.450213 4.123955 2.364018 4.155528 4.698409 21 C 6.043802 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036141 10.202293 5.190746 5.932495 23 C 7.535923 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657016 11.188022 5.226923 6.624415 25 C 7.160305 5.445779 6.711466 4.050450 2.100845 26 C 4.724800 8.747160 12.493589 6.596303 7.748671 27 C 4.999352 8.088986 11.135778 4.943820 6.700395 28 C 6.102536 10.023937 13.601478 7.517614 8.760574 29 C 6.319481 9.453191 12.360359 6.112349 7.844958 30 C 6.795677 10.348906 13.548201 7.315955 8.810273 31 C 8.223336 11.741036 14.810932 8.540905 10.043674 32 H 2.778626 2.341793 6.096658 3.316047 4.137063 33 H 3.341915 3.897981 7.469360 2.612434 2.077573 34 H 3.490564 2.316418 6.362787 3.368110 2.063723 35 H 4.398458 4.964134 6.967432 2.554002 5.232806 36 H 4.789700 3.913721 5.479514 3.127870 5.219424 37 H 3.803960 4.607050 7.098180 3.867517 5.975321 38 H 5.274533 4.630904 6.429509 0.978330 2.458613 39 H 6.525633 4.507063 4.507869 2.342912 3.883092 40 H 6.964475 2.577776 2.617161 5.859939 5.262516 41 H 8.406660 5.207530 2.604387 4.775194 5.490167 42 H 5.950928 3.507533 6.178950 4.903518 2.135913 43 H 2.456337 6.849913 11.162555 6.238471 6.766757 44 H 8.093220 6.449542 7.221752 4.647961 3.142443 45 H 4.454133 8.719408 12.727617 7.093165 7.995611 46 H 4.932210 7.475996 10.218727 4.019445 6.054123 47 H 6.799630 10.878252 14.591815 8.554929 9.662073 48 H 7.142311 9.930985 12.481867 6.263194 8.147708 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674206 12.650147 0.000000 10 C 3.247227 3.008718 4.535005 10.416179 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586752 2.448054 3.626056 10.444371 1.555467 13 C 4.697323 3.474570 4.468202 11.870335 1.542534 14 C 3.052488 5.432121 7.084474 10.150867 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542694 4.367733 4.759614 12.967194 2.584976 17 C 5.535671 3.760232 4.791140 12.277049 2.560811 18 C 1.384932 6.019297 7.781830 6.883251 4.474003 19 C 6.878145 5.297679 5.323382 14.271503 3.879441 20 C 6.873241 4.794415 5.348041 13.637175 3.858661 21 C 6.064825 2.209483 1.327574 12.258996 3.632191 22 C 2.321093 6.534609 8.004309 7.793690 4.859774 23 C 7.428951 5.449836 5.575269 14.552651 4.346410 24 C 2.463842 6.714885 8.607155 5.409099 5.579326 25 C 6.408358 1.327067 1.358938 11.695089 4.164698 26 C 3.757856 7.888460 9.665863 4.843252 6.870237 27 C 2.842627 6.515079 8.589645 4.844805 5.639261 28 C 4.895245 8.738309 10.580266 3.518583 7.969274 29 C 4.230823 7.516250 9.603073 3.519605 6.931630 30 C 5.091923 8.578066 10.557869 2.596063 8.003276 31 C 6.489618 9.704177 11.686767 1.164350 9.321736 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957919 2.747693 4.170653 9.466814 2.167434 34 H 4.075258 3.319155 3.931936 11.134893 2.198861 35 H 2.833049 5.338357 7.228895 9.375882 2.851616 36 H 4.089922 5.568708 7.053261 11.119656 2.787021 37 H 3.282590 6.432908 8.040891 10.195359 3.518847 38 H 3.801319 1.947136 4.085215 9.735281 1.947685 39 H 5.317702 3.599026 5.011921 11.585578 2.724557 40 H 7.604723 6.132479 5.880420 15.105303 4.740463 41 H 7.619029 5.367097 5.931098 14.054806 4.728656 42 H 6.418986 3.239035 2.154567 12.872207 4.037362 43 H 3.364248 7.402623 8.756316 7.762803 5.882144 44 H 7.112241 2.106055 2.154156 11.845714 5.001515 45 H 4.120756 8.301542 9.920952 5.643160 7.162974 46 H 2.462676 5.782344 7.942774 5.661711 4.860377 47 H 5.860905 9.682834 11.445802 3.501050 8.947063 48 H 4.858204 7.650164 9.798775 3.502963 7.255023 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837474 4.511112 17 C 3.593322 3.657460 1.400549 3.658445 4.951854 18 C 3.694516 4.480231 5.950371 4.304792 2.232299 19 C 4.456170 4.424595 2.458227 4.859832 5.851420 20 C 4.768889 4.825090 2.447648 4.712979 6.205053 21 C 4.944836 2.547153 3.672466 6.174614 5.472460 22 C 3.934287 4.638756 6.242206 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204384 6.558385 24 C 4.961558 5.591959 7.085296 5.364139 3.597618 25 C 5.687404 3.498113 4.296531 6.631040 6.185483 26 C 6.196921 6.730850 8.383476 6.644475 4.749359 27 C 5.242610 5.839985 7.099702 5.413410 4.136185 28 C 7.390584 7.856031 9.488038 7.724271 5.998895 29 C 6.607682 7.104818 8.370367 6.689979 5.524623 30 C 7.574717 8.026860 9.489838 7.751241 6.330706 31 C 8.951730 9.348243 10.790286 9.061107 7.743967 32 H 1.093170 2.830950 2.645476 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166674 2.591572 34 H 2.784944 1.089108 2.836168 4.261365 3.156431 35 H 2.175691 4.213937 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033394 1.093271 2.722979 38 H 3.238849 2.426520 2.755105 3.806112 3.775413 39 H 3.787133 3.891319 2.134660 3.677839 4.985589 40 H 5.163069 5.107561 3.433475 5.631380 6.486649 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135832 2.885249 3.971675 6.450515 5.658973 43 H 4.968225 5.524525 7.246707 5.806100 3.512021 44 H 6.536661 4.482066 5.098837 7.350340 7.022420 45 H 6.384858 6.909148 8.651805 6.950489 4.881175 46 H 4.590373 5.244162 6.256792 4.654016 3.728595 47 H 8.329751 8.756528 10.470763 8.698832 6.895259 48 H 7.068121 7.532731 8.616782 7.017741 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349847 6.855397 4.591488 5.043047 22 C 6.701224 7.351367 1.374866 8.053103 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952160 7.850353 1.474339 9.307499 9.221423 25 C 4.972000 4.410591 7.279358 5.656802 5.155037 26 C 9.167890 9.211535 2.517488 10.536941 10.579185 27 C 8.153779 7.632914 2.490904 9.461271 9.008467 28 C 10.364840 10.207636 3.789930 11.727263 11.589190 29 C 9.476039 8.802713 3.773090 10.767134 10.168915 30 C 10.511089 10.032142 4.287210 11.839922 11.410740 31 C 11.858172 11.251397 5.718908 13.173079 12.621015 32 H 2.750477 3.871103 4.322418 3.982831 4.839311 33 H 4.150611 4.513113 3.650914 5.485966 5.770791 34 H 2.900064 4.132129 4.823932 4.176736 5.126415 35 H 4.571721 3.870867 4.128506 5.593721 5.021164 36 H 3.373492 3.036142 5.372132 4.159170 3.877716 37 H 4.551157 4.660706 4.313692 5.515870 5.606084 38 H 4.047306 2.925769 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671857 3.874033 2.149662 40 H 2.155551 3.873924 8.684754 1.082992 3.416323 41 H 3.846009 2.168203 8.978188 3.405497 1.083817 42 H 3.748998 4.831329 7.131281 4.441383 5.401914 43 H 7.622846 8.392990 2.219315 8.962910 9.643481 44 H 5.862600 4.970525 7.982506 6.447431 5.625534 45 H 9.291754 9.602750 2.749722 10.662278 10.943906 46 H 7.394421 6.676395 2.679860 8.657710 8.040730 47 H 11.294666 11.236337 4.664060 12.665493 12.616459 48 H 9.813423 8.882852 4.639856 11.050955 10.217122 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126490 8.897540 0.000000 24 C 7.829233 2.544865 9.850678 0.000000 25 C 2.098493 7.726478 5.711969 7.948388 0.000000 26 C 8.877211 3.035533 11.155169 1.407115 9.067933 27 C 7.977322 3.786963 9.813491 1.406565 7.738767 28 C 9.904025 4.421827 12.262285 2.431996 9.878274 29 C 9.103192 4.971237 11.050366 2.432367 8.668835 30 C 10.013336 5.234326 12.222436 2.813037 9.702571 31 C 11.233136 6.642328 13.495426 4.244750 10.769638 32 H 4.989170 4.227658 4.857713 5.705385 6.083889 33 H 3.206484 3.878615 6.150667 4.666763 3.883868 34 H 2.655749 4.670644 5.116853 6.078336 4.152483 35 H 6.452472 4.889328 5.753964 4.937974 6.579963 36 H 6.207440 5.794684 4.346028 6.429293 6.650975 37 H 7.053862 4.629771 5.959655 5.384818 7.646225 38 H 3.704292 5.724645 5.156099 5.649569 3.172738 39 H 4.723205 7.343030 3.376873 7.483342 4.339569 40 H 5.104224 8.546821 2.165152 10.016713 6.404860 41 H 5.822751 9.490291 2.146821 9.898800 5.619299 42 H 1.080736 7.009625 5.209694 8.222022 3.157344 43 H 7.687289 1.079842 9.870386 2.952234 8.541919 44 H 3.143247 8.543546 6.314241 8.509140 1.081153 45 H 9.040851 2.737800 11.398052 2.167582 9.458960 46 H 7.373303 4.053387 8.911926 2.150086 7.029030 47 H 10.757151 5.080140 13.251015 3.414197 10.791294 48 H 9.418609 5.912397 11.202698 3.414756 8.755710 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751451 4.969817 6.850354 6.206420 7.053698 34 H 7.111150 6.530290 8.327092 7.835498 8.654843 35 H 6.278472 4.732866 7.223820 5.923422 7.078356 36 H 7.726439 6.404377 8.791224 7.649930 8.764960 37 H 6.548051 5.585586 7.652548 6.843500 7.788474 38 H 6.978013 5.294877 7.828810 6.367304 7.569194 39 H 8.874048 7.086662 9.762551 8.163976 9.453065 40 H 11.187054 10.279563 12.426381 11.612944 12.629382 41 H 11.281853 9.556422 12.219917 10.639977 11.934479 42 H 9.202233 8.531735 10.309926 9.714308 10.550335 43 H 2.925391 4.330671 4.264609 5.333170 5.312875 44 H 9.625789 8.149217 10.322744 8.955461 10.020529 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370983 3.258472 0.000000 34 H 10.015304 2.626679 1.778357 0.000000 35 H 8.323595 3.063800 4.285342 4.772423 0.000000 36 H 10.048723 2.501088 4.735473 4.551945 1.775492 37 H 9.102883 2.479091 4.868256 4.902488 1.773788 38 H 8.734735 4.050846 2.617917 3.475170 3.509055 39 H 10.603451 4.332200 4.555523 4.593098 3.573699 40 H 13.989382 4.506356 6.160431 4.656750 6.460754 41 H 13.082477 5.818780 6.625669 6.125803 5.584103 42 H 11.816742 4.953046 3.588877 2.556543 6.884705 43 H 6.650395 5.160837 4.728045 5.461426 5.941635 44 H 10.988765 7.016918 4.780256 5.205038 7.180225 45 H 4.589535 6.864845 5.947522 7.128826 6.743551 46 H 4.604688 5.593551 4.493760 6.030725 3.873523 47 H 2.681454 8.978769 7.732676 9.162538 8.243657 48 H 2.681888 8.068779 6.699106 8.357966 6.136600 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013926 4.839655 0.000000 39 H 3.195154 4.736508 2.437528 0.000000 40 H 4.958322 6.157154 6.085676 4.956938 0.000000 41 H 4.548894 6.314826 4.798238 2.500073 4.304213 42 H 6.468421 7.229345 4.532606 5.381972 4.737898 43 H 6.825422 5.583465 6.725474 8.406028 9.388533 44 H 7.341774 8.396519 3.699605 4.735680 7.230590 45 H 8.036329 6.761504 7.502177 9.376750 11.223374 46 H 5.574416 4.970705 4.392885 6.073569 9.528894 47 H 9.776805 8.567552 8.855661 10.818042 13.326401 48 H 7.894963 7.254279 6.452382 8.137896 11.955059 41 42 43 44 45 41 H 0.000000 42 H 6.270890 0.000000 43 H 10.536962 7.685632 0.000000 44 H 5.904996 4.173174 9.360457 0.000000 45 H 11.717498 9.243598 2.261381 10.099056 0.000000 46 H 8.541895 7.991254 4.803783 7.415895 4.302299 47 H 13.269031 11.115792 4.711872 11.241906 2.453859 48 H 10.584792 10.119066 6.354712 8.923377 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691312 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378048212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2430 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1651 1443. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000500 -0.000002472 -0.000001842 2 9 0.000000352 -0.000002376 -0.000000599 3 9 -0.000000115 0.000000563 -0.000000114 4 8 -0.000000187 0.000001284 0.000000455 5 7 -0.000000205 -0.000000799 0.000002723 6 7 0.000000046 0.000000083 -0.000001116 7 7 -0.000000563 -0.000000029 0.000002964 8 7 -0.000000412 -0.000001300 0.000004737 9 7 -0.000000443 0.000002889 -0.000000012 10 6 0.000000031 -0.000000046 0.000000201 11 6 0.000000192 -0.000000368 -0.000001427 12 6 0.000000135 -0.000001200 0.000001191 13 6 -0.000000082 0.000000106 -0.000000121 14 6 0.000000191 0.000000837 -0.000002600 15 6 0.000000529 -0.000001090 -0.000001647 16 6 0.000000171 -0.000001065 -0.000000253 17 6 -0.000000250 0.000001419 0.000000327 18 6 0.000000151 -0.000000786 -0.000001341 19 6 0.000000148 -0.000000923 -0.000000333 20 6 -0.000000263 0.000001594 0.000000300 21 6 -0.000000241 -0.000002130 0.000003461 22 6 0.000000552 -0.000002420 -0.000001686 23 6 0.000000044 0.000000450 -0.000000098 24 6 0.000000135 -0.000000020 -0.000001094 25 6 -0.000000364 0.000000106 0.000004759 26 6 0.000000424 -0.000000671 -0.000001254 27 6 -0.000000122 0.000001477 -0.000000766 28 6 0.000000072 0.000000042 -0.000001048 29 6 -0.000000175 0.000002179 -0.000000249 30 6 -0.000000138 0.000001491 -0.000000538 31 6 -0.000000268 0.000002294 -0.000000303 32 1 0.000000446 -0.000001318 -0.000001854 33 1 -0.000000009 -0.000001302 0.000001275 34 1 0.000000198 -0.000002371 0.000000786 35 1 0.000000019 0.000001826 -0.000002158 36 1 0.000000134 0.000001221 -0.000002570 37 1 0.000000342 0.000000589 -0.000003599 38 1 -0.000000339 0.000001291 0.000001636 39 1 -0.000000359 0.000002319 0.000000613 40 1 0.000000329 -0.000001852 -0.000000609 41 1 -0.000000436 0.000002638 0.000000507 42 1 -0.000000029 -0.000002905 0.000003092 43 1 0.000000687 -0.000003029 -0.000001926 44 1 -0.000000774 0.000000843 0.000005375 45 1 0.000000407 -0.000001833 -0.000001627 46 1 -0.000000204 0.000001936 -0.000000454 47 1 0.000000198 -0.000000470 -0.000001171 48 1 -0.000000453 0.000003295 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005375 RMS 0.000001479 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 0.000000050 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 110 DE= 5.46D-11 DEPred=-1.84D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00241 0.00332 0.00399 0.00529 Eigenvalues --- 0.00738 0.00972 0.01334 0.01453 0.01491 Eigenvalues --- 0.01746 0.01792 0.01894 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02200 Eigenvalues --- 0.02206 0.02228 0.02235 0.02272 0.02400 Eigenvalues --- 0.02448 0.02574 0.02965 0.03769 0.04638 Eigenvalues --- 0.04773 0.04912 0.05395 0.05514 0.05623 Eigenvalues --- 0.05681 0.05844 0.05956 0.06598 0.07266 Eigenvalues --- 0.07983 0.08255 0.08349 0.09421 0.12616 Eigenvalues --- 0.13843 0.15011 0.15468 0.15975 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16032 Eigenvalues --- 0.16069 0.16086 0.16117 0.16268 0.17071 Eigenvalues --- 0.18113 0.18810 0.19717 0.20391 0.21987 Eigenvalues --- 0.22429 0.22741 0.23067 0.23885 0.24042 Eigenvalues --- 0.24076 0.24411 0.24910 0.24952 0.25046 Eigenvalues --- 0.25181 0.25483 0.25766 0.25942 0.26285 Eigenvalues --- 0.26651 0.28509 0.28691 0.29472 0.30592 Eigenvalues --- 0.31529 0.31848 0.33011 0.34431 0.34523 Eigenvalues --- 0.34585 0.34706 0.34739 0.34861 0.35069 Eigenvalues --- 0.35257 0.35437 0.35473 0.35512 0.35537 Eigenvalues --- 0.35625 0.35673 0.35703 0.36035 0.36084 Eigenvalues --- 0.36228 0.40898 0.41381 0.41696 0.41837 Eigenvalues --- 0.41944 0.42862 0.44191 0.44726 0.45327 Eigenvalues --- 0.45706 0.46147 0.46481 0.46846 0.47153 Eigenvalues --- 0.47231 0.48220 0.49424 0.49496 0.51000 Eigenvalues --- 0.51304 0.52900 0.53732 0.55043 0.59485 Eigenvalues --- 0.62061 0.64007 1.25556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.06665507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.53376 0.46624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 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2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 -0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 -0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 -0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 -0.00000 0.00000 2.08873 A82 2.09632 0.00000 -0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 -0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 -0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 -0.00000 -0.00000 -0.00000 3.11306 D3 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 -0.00000 0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71820 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D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 -0.00000 0.00000 -0.00000 3.13282 D84 -0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 0.00000 0.00001 0.00000 0.00001 -3.13864 D87 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07699 0.00000 0.00004 -0.00000 0.00004 -3.07695 D90 0.06525 0.00000 0.00004 -0.00000 0.00004 0.06529 D91 0.06714 0.00000 0.00004 -0.00000 0.00004 0.06718 D92 -3.07380 0.00000 0.00004 -0.00000 0.00004 -3.07376 D93 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 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3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 0.00000 -0.00000 0.00000 -0.00000 -0.00070 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 0.000028 0.000004 NO Predicted change in Energy=-1.443840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785104 2.573016 2 9 0 -3.575942 -1.125943 1.748587 3 9 0 -7.051388 -1.125029 -1.411077 4 8 0 -0.882149 0.266430 -1.285306 5 7 0 -2.115585 2.064146 0.705486 6 7 0 1.549894 -1.023393 0.242610 7 7 0 -1.794341 2.768363 -0.416016 8 7 0 -3.442145 3.817353 0.726037 9 7 0 8.661451 1.011325 -1.651976 10 6 0 -1.571929 -0.220250 -0.149370 11 6 0 -0.893979 -1.578999 0.258534 12 6 0 -1.436421 0.809750 1.008306 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817068 -2.549943 -0.934176 15 6 0 0.478252 -1.405638 0.870547 16 6 0 -3.986880 -0.904007 0.469167 17 6 0 -3.548266 -0.266495 -1.777160 18 6 0 2.663827 -0.995034 1.065037 19 6 0 -5.327198 -1.132317 0.191440 20 6 0 -4.886037 -0.481850 -2.108329 21 6 0 -3.098631 2.706288 1.366339 22 6 0 2.423531 -1.376954 2.363749 23 6 0 -5.753537 -0.911340 -1.112608 24 6 0 3.958283 -0.571921 0.500206 25 6 0 -2.620976 3.804827 -0.356662 26 6 0 5.141471 -0.594483 1.261475 27 6 0 4.024913 -0.131193 -0.833865 28 6 0 6.350356 -0.188799 0.714237 29 6 0 5.229239 0.276428 -1.392248 30 6 0 6.403531 0.251211 -0.620684 31 6 0 7.648658 0.670290 -1.189748 32 1 0 -1.535275 -2.019414 1.026515 33 1 0 -0.376969 1.023146 1.163570 34 1 0 -1.864322 0.423992 1.932563 35 1 0 -0.165980 -2.147819 -1.711260 36 1 0 -1.809390 -2.719940 -1.358766 37 1 0 -0.415366 -3.512149 -0.605488 38 1 0 -1.066908 1.224716 -1.353739 39 1 0 -2.850962 0.060735 -2.538581 40 1 0 -6.007418 -1.468674 0.964121 41 1 0 -5.253124 -0.322722 -3.115595 42 1 0 -3.519725 2.338885 2.291372 43 1 0 3.112714 -1.438322 3.192795 44 1 0 -2.623614 4.572568 -1.117884 45 1 0 5.124530 -0.935559 2.290749 46 1 0 3.116987 -0.112077 -1.424277 47 1 0 7.255042 -0.211857 1.311668 48 1 0 5.267161 0.615207 -2.421801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463824 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668653 4.289491 6.325463 0.000000 5 N 5.155655 3.660241 6.246025 2.952354 0.000000 6 N 2.575441 5.343471 8.759399 3.148493 4.814861 7 N 6.016610 4.798461 6.617038 2.801326 1.362676 8 N 7.243458 5.049720 6.482363 4.817481 2.198617 9 N 9.385264 12.879656 15.859236 9.579646 11.081993 10 C 3.912038 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743194 2.978669 6.412849 2.421378 1.458244 13 C 5.064397 2.381493 4.152692 2.433210 2.950442 14 C 3.921298 4.103216 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335278 16 C 5.267599 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278463 10.026637 4.437269 5.686004 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043810 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190745 5.932502 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657019 11.188020 5.226918 6.624414 25 C 7.160310 5.445780 6.711469 4.050451 2.100844 26 C 4.724800 8.747172 12.493591 6.596306 7.748696 27 C 4.999352 8.088980 11.135769 4.943801 6.700361 28 C 6.102536 10.023947 13.601479 7.517615 8.760594 29 C 6.319480 9.453185 12.360349 6.112332 7.844926 30 C 6.795676 10.348907 13.548195 7.315947 8.810266 31 C 8.223335 11.741036 14.810926 8.540896 10.043665 32 H 2.778626 2.341794 6.096661 3.316048 4.137061 33 H 3.341920 3.897981 7.469360 2.612435 2.077573 34 H 3.490574 2.316417 6.362786 3.368110 2.063723 35 H 4.398455 4.964133 6.967428 2.554003 5.232807 36 H 4.789698 3.913717 5.479509 3.127872 5.219423 37 H 3.803956 4.607048 7.098176 3.867518 5.975321 38 H 5.274534 4.630904 6.429510 0.978330 2.458612 39 H 6.525633 4.507063 4.507869 2.342911 3.883092 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950938 3.507535 6.178954 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238470 6.766765 44 H 8.093224 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719427 12.727623 7.093176 7.995659 46 H 4.932210 7.475981 10.218713 4.019411 6.054060 47 H 6.799630 10.878266 14.591819 8.554935 9.662107 48 H 7.142310 9.930972 12.481852 6.263168 8.147655 6 7 8 9 10 6 N 0.000000 7 N 5.098540 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674191 12.650130 0.000000 10 C 3.247224 3.008717 4.535006 10.416173 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586751 2.448054 3.626056 10.444365 1.555467 13 C 4.697321 3.474568 4.468205 11.870329 1.542534 14 C 3.052490 5.432120 7.084475 10.150872 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759617 12.967191 2.584977 17 C 5.535667 3.760230 4.791145 12.277040 2.560811 18 C 1.384932 6.019297 7.781831 6.883250 4.474003 19 C 6.878145 5.297678 5.323387 14.271499 3.879441 20 C 6.873238 4.794413 5.348046 13.637165 3.858662 21 C 6.064823 2.209483 1.327574 12.258983 3.632192 22 C 2.321093 6.534614 8.004316 7.793689 4.859776 23 C 7.428949 5.449834 5.575274 14.552644 4.346410 24 C 2.463842 6.714882 8.607152 5.409099 5.579324 25 C 6.408353 1.327067 1.358938 11.695070 4.164699 26 C 3.757854 7.888485 9.665891 4.843251 6.870245 27 C 2.842629 6.515040 8.589602 4.844805 5.639247 28 C 4.895244 8.738327 10.580287 3.518583 7.969278 29 C 4.230824 7.516211 9.603029 3.519604 6.931617 30 C 5.091923 8.578056 10.557857 2.596063 8.003272 31 C 6.489617 9.704164 11.686751 1.164350 9.321731 32 H 3.335391 5.007077 6.147705 10.969637 2.149660 33 H 2.957919 2.747693 4.170652 9.466809 2.167434 34 H 4.075259 3.319155 3.931936 11.134890 2.198860 35 H 2.833049 5.338357 7.228896 9.375887 2.851616 36 H 4.089923 5.568705 7.053261 11.119660 2.787020 37 H 3.282594 6.432908 8.040892 10.195370 3.518846 38 H 3.801312 1.947134 4.085216 9.735268 1.947685 39 H 5.317696 3.599025 5.011926 11.585566 2.724557 40 H 7.604724 6.132478 5.880424 15.105300 4.740463 41 H 7.619025 5.367096 5.931104 14.054795 4.728656 42 H 6.418985 3.239036 2.154567 12.872197 4.037363 43 H 3.364248 7.402628 8.756323 7.762801 5.882146 44 H 7.112235 2.106055 2.154156 11.845691 5.001516 45 H 4.120753 8.301590 9.921009 5.643160 7.162989 46 H 2.462679 5.782271 7.942699 5.661711 4.860351 47 H 5.860903 9.682868 11.445842 3.501050 8.947073 48 H 4.858206 7.650102 9.798705 3.502963 7.255003 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657461 1.400548 3.658442 4.951854 18 C 3.694515 4.480234 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851422 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638763 6.242209 4.770083 2.452465 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591960 7.085294 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196919 6.730871 8.383481 6.644463 4.749358 27 C 5.242612 5.839961 7.099690 5.413428 4.136186 28 C 7.390582 7.856047 9.488041 7.724263 5.998894 29 C 6.607684 7.104795 8.370356 6.689995 5.524623 30 C 7.574717 8.026856 9.489833 7.751244 6.330706 31 C 8.951730 9.348238 10.790280 9.061112 7.743966 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762534 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806113 3.775411 39 H 3.787132 3.891319 2.134659 3.677836 4.985586 40 H 5.163069 5.107561 3.433475 5.631377 6.486652 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968226 5.524532 7.246711 5.806099 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384854 6.909185 8.651816 6.950465 4.881172 46 H 4.590377 5.244116 6.256772 4.654050 3.728597 47 H 8.329749 8.756555 10.470770 8.698818 6.895258 48 H 7.068124 7.532695 8.616764 7.017766 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824674 4.349850 6.855399 4.591491 5.043051 22 C 6.701230 7.351368 1.374866 8.053109 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850348 1.474339 9.307499 9.221419 25 C 4.972002 4.410594 7.279357 5.656805 5.155040 26 C 9.167897 9.211537 2.517488 10.536947 10.579186 27 C 8.153770 7.632900 2.490905 9.461262 9.008455 28 C 10.364846 10.207636 3.789930 11.727268 11.589188 29 C 9.476030 8.802700 3.773090 10.767125 10.168902 30 C 10.511087 10.032135 4.287209 11.839919 11.410732 31 C 11.858169 11.251389 5.718907 13.173075 12.621007 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650917 5.485966 5.770791 34 H 2.900062 4.132128 4.823938 4.176735 5.126414 35 H 4.571718 3.870863 4.128504 5.593718 5.021160 36 H 3.373487 3.036139 5.372132 4.159165 3.877712 37 H 4.551154 4.660703 4.313693 5.515867 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131285 4.441386 5.401918 43 H 7.622852 8.392991 2.219315 8.962917 9.643484 44 H 5.862601 4.970528 7.982504 6.447434 5.625538 45 H 9.291768 9.602757 2.749721 10.662290 10.943911 46 H 7.394404 6.676374 2.679860 8.657695 8.040712 47 H 11.294676 11.236340 4.664059 12.665501 12.616461 48 H 9.813408 8.882833 4.639856 11.050941 10.217105 21 22 23 24 25 21 C 0.000000 22 C 6.939882 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829233 2.544865 9.850676 0.000000 25 C 2.098493 7.726483 5.711972 7.948383 0.000000 26 C 8.877239 3.035534 11.155172 1.407115 9.067959 27 C 7.977286 3.786962 9.813481 1.406565 7.738722 28 C 9.904046 4.421827 12.262286 2.431996 9.878293 29 C 9.103156 4.971236 11.050355 2.432367 8.668789 30 C 10.013328 5.234325 12.222430 2.813037 9.702557 31 C 11.233125 6.642327 13.495419 4.244750 10.769622 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878621 6.150667 4.666765 3.883867 34 H 2.655749 4.670654 5.116852 6.078340 4.152483 35 H 6.452473 4.889325 5.753960 4.937973 6.579964 36 H 6.207439 5.794683 4.346024 6.429294 6.650975 37 H 7.053862 4.629768 5.959652 5.384821 7.646225 38 H 3.704292 5.724645 5.156100 5.649562 3.172738 39 H 4.723208 7.343028 3.376873 7.483334 4.339572 40 H 5.104226 8.546828 2.165152 10.016715 6.404862 41 H 5.822754 9.490292 2.146821 9.898794 5.619304 42 H 1.080736 7.009635 5.209698 8.222024 3.157344 43 H 7.687298 1.079842 9.870391 2.952232 8.541924 44 H 3.143247 8.543550 6.314245 8.509133 1.081153 45 H 9.040905 2.737801 11.398060 2.167582 9.459012 46 H 7.373237 4.053386 8.911910 2.150086 7.028951 47 H 10.757189 5.080141 13.251020 3.414197 10.791331 48 H 9.418551 5.912396 11.202683 3.414756 8.755637 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751476 4.969789 6.850373 6.206396 7.053695 34 H 7.111173 6.530271 8.327110 7.835480 8.654843 35 H 6.278458 4.732884 7.223810 5.923439 7.078359 36 H 7.726429 6.404392 8.791216 7.649944 8.764963 37 H 6.548034 5.585615 7.652536 6.843528 7.788482 38 H 6.978022 5.294846 7.828815 6.367275 7.569183 39 H 8.874047 7.086646 9.762548 8.163960 9.453054 40 H 11.187061 10.279556 12.426387 11.612937 12.629380 41 H 11.281852 9.556409 12.219914 10.639964 11.934470 42 H 9.202263 8.531703 10.309949 9.714276 10.550330 43 H 2.925392 4.330668 4.264608 5.333167 5.312873 44 H 9.625814 8.149169 10.322762 8.955411 10.020513 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370980 3.258470 0.000000 34 H 10.015302 2.626676 1.778357 0.000000 35 H 8.323598 3.063800 4.285344 4.772423 0.000000 36 H 10.048727 2.501089 4.735473 4.551942 1.775492 37 H 9.102892 2.479090 4.868258 4.902487 1.773788 38 H 8.734722 4.050846 2.617917 3.475170 3.509057 39 H 10.603440 4.332201 4.555524 4.593097 3.573695 40 H 13.989379 4.506358 6.160430 4.656749 6.460751 41 H 13.082467 5.818783 6.625670 6.125802 5.584099 42 H 11.816733 4.953046 3.588875 2.556544 6.884706 43 H 6.650393 5.160837 4.728051 5.461437 5.941631 44 H 10.988745 7.016918 4.780256 5.205038 7.180226 45 H 4.589536 6.864841 5.947566 7.128866 6.743527 46 H 4.604688 5.593555 4.493707 6.030687 3.873561 47 H 2.681454 8.978767 7.732707 9.162566 8.243641 48 H 2.681888 8.068782 6.699067 8.357936 6.136627 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195151 4.736505 2.437530 0.000000 40 H 4.958317 6.157151 6.085677 4.956938 0.000000 41 H 4.548890 6.314823 4.798240 2.500073 4.304213 42 H 6.468421 7.229345 4.532606 5.381975 4.737901 43 H 6.825421 5.583463 6.725472 8.406026 9.388542 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036307 6.761468 7.502198 9.376753 11.223387 46 H 5.574445 4.970756 4.392831 6.073545 9.528880 47 H 9.776791 8.567530 8.855675 10.818042 13.326411 48 H 7.894987 7.254320 6.452339 8.137873 11.955047 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685643 0.000000 44 H 5.905000 4.173174 9.360460 0.000000 45 H 11.717501 9.243654 2.261385 10.099108 0.000000 46 H 8.541878 7.991195 4.803780 7.415812 4.302299 47 H 13.269030 11.115832 4.711872 11.241944 2.453860 48 H 10.584774 10.119013 6.354708 8.923297 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378606534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2115. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1635 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2115. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2511 995. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000560 -0.000002688 -0.000001940 2 9 0.000000382 -0.000002363 -0.000000634 3 9 -0.000000072 0.000000569 -0.000000105 4 8 -0.000000228 0.000001243 0.000000517 5 7 -0.000000217 -0.000001019 0.000002621 6 7 0.000000159 -0.000000084 -0.000001196 7 7 -0.000000400 0.000000203 0.000003305 8 7 -0.000000406 -0.000001304 0.000004739 9 7 -0.000000350 0.000002917 -0.000000065 10 6 -0.000000023 -0.000000065 0.000000057 11 6 0.000000263 -0.000000429 -0.000001477 12 6 0.000000030 -0.000001299 0.000001178 13 6 -0.000000025 0.000000101 0.000000038 14 6 0.000000197 0.000000881 -0.000002536 15 6 0.000000304 -0.000000878 -0.000001471 16 6 0.000000204 -0.000001048 -0.000000259 17 6 -0.000000208 0.000001431 0.000000336 18 6 0.000000315 -0.000000774 -0.000001419 19 6 0.000000174 -0.000000927 -0.000000349 20 6 -0.000000252 0.000001610 0.000000264 21 6 -0.000000208 -0.000001858 0.000003473 22 6 0.000000523 -0.000002234 -0.000001720 23 6 -0.000000057 0.000000418 -0.000000053 24 6 0.000000172 -0.000000021 -0.000001068 25 6 -0.000000565 0.000000014 0.000004568 26 6 0.000000148 -0.000000693 -0.000001290 27 6 -0.000000120 0.000001381 -0.000000549 28 6 0.000000102 0.000000047 -0.000000948 29 6 -0.000000282 0.000002169 -0.000000379 30 6 -0.000000099 0.000001525 -0.000000598 31 6 -0.000000294 0.000002273 -0.000000256 32 1 0.000000397 -0.000001319 -0.000001848 33 1 0.000000032 -0.000001315 0.000001256 34 1 0.000000207 -0.000002345 0.000000826 35 1 0.000000021 0.000001802 -0.000002177 36 1 0.000000160 0.000001210 -0.000002564 37 1 0.000000365 0.000000590 -0.000003619 38 1 -0.000000373 0.000001307 0.000001577 39 1 -0.000000382 0.000002342 0.000000567 40 1 0.000000320 -0.000001848 -0.000000623 41 1 -0.000000415 0.000002643 0.000000501 42 1 0.000000018 -0.000002939 0.000003100 43 1 0.000000638 -0.000003039 -0.000001885 44 1 -0.000000774 0.000000844 0.000005389 45 1 0.000000453 -0.000001785 -0.000001654 46 1 -0.000000190 0.000001927 -0.000000475 47 1 0.000000227 -0.000000454 -0.000001157 48 1 -0.000000429 0.000003283 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000017 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 111 DE= -4.00D-11 DEPred=-1.44D-11 R= 2.77D+00 Trust test= 2.77D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00241 0.00321 0.00367 0.00529 Eigenvalues --- 0.00738 0.00972 0.01331 0.01460 0.01496 Eigenvalues --- 0.01744 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02212 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02567 0.02966 0.03768 0.04512 Eigenvalues --- 0.04785 0.04924 0.05383 0.05514 0.05620 Eigenvalues --- 0.05626 0.05842 0.05975 0.06596 0.07271 Eigenvalues --- 0.07986 0.08287 0.08349 0.09422 0.12638 Eigenvalues --- 0.13824 0.15030 0.15497 0.15974 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16016 0.16033 Eigenvalues --- 0.16071 0.16087 0.16116 0.16268 0.17078 Eigenvalues --- 0.18111 0.18822 0.19675 0.20296 0.21987 Eigenvalues --- 0.22428 0.22739 0.23124 0.23887 0.24068 Eigenvalues --- 0.24109 0.24414 0.24921 0.24953 0.25048 Eigenvalues --- 0.25183 0.25483 0.25767 0.25935 0.26296 Eigenvalues --- 0.26668 0.28487 0.28691 0.29492 0.30647 Eigenvalues --- 0.31560 0.31850 0.33031 0.34431 0.34509 Eigenvalues --- 0.34581 0.34712 0.34739 0.34853 0.35062 Eigenvalues --- 0.35261 0.35437 0.35494 0.35506 0.35537 Eigenvalues --- 0.35625 0.35675 0.35704 0.36035 0.36089 Eigenvalues --- 0.36235 0.40884 0.41463 0.41636 0.41886 Eigenvalues --- 0.41939 0.42867 0.44191 0.44726 0.45302 Eigenvalues --- 0.45712 0.46147 0.46497 0.46849 0.47164 Eigenvalues --- 0.47233 0.48204 0.49404 0.49501 0.51091 Eigenvalues --- 0.51387 0.52946 0.53745 0.55024 0.59483 Eigenvalues --- 0.62075 0.64090 1.25568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.93522250D-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: 0.62614 0.37386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R32 2.59812 0.00000 -0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 -0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 0.00000 -0.00000 2.65802 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 -0.00000 0.00000 2.62417 R46 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 -0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 -0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 -0.00000 0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 -0.00000 0.00000 2.10094 A4 1.90643 0.00000 -0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 -0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 -0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 -0.00000 0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 -0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A16 1.97917 -0.00000 -0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 -0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 -0.00000 -0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 -0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 -0.00000 0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 -0.00000 0.00000 1.94211 A26 1.90688 0.00000 -0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 -0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89586 0.00000 -0.00000 0.00000 -0.00000 1.89586 A35 1.88977 0.00000 -0.00000 0.00000 0.00000 1.88977 A36 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-3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.462642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785103 2.573014 2 9 0 -3.575941 -1.125946 1.748585 3 9 0 -7.051388 -1.125029 -1.411078 4 8 0 -0.882150 0.266435 -1.285305 5 7 0 -2.115588 2.064145 0.705490 6 7 0 1.549895 -1.023392 0.242609 7 7 0 -1.794344 2.768365 -0.416010 8 7 0 -3.442149 3.817350 0.726046 9 7 0 8.661455 1.011317 -1.651978 10 6 0 -1.571929 -0.220248 -0.149370 11 6 0 -0.893978 -1.578998 0.258531 12 6 0 -1.436422 0.809749 1.008308 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817067 -2.549939 -0.934181 15 6 0 0.478253 -1.405637 0.870545 16 6 0 -3.986880 -0.904008 0.469166 17 6 0 -3.548267 -0.266491 -1.777161 18 6 0 2.663828 -0.995033 1.065036 19 6 0 -5.327197 -1.132319 0.191438 20 6 0 -4.886037 -0.481847 -2.108329 21 6 0 -3.098634 2.706285 1.366345 22 6 0 2.423530 -1.376953 2.363747 23 6 0 -5.753537 -0.911339 -1.112610 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620981 3.804828 -0.356653 26 6 0 5.141468 -0.594465 1.261480 27 6 0 4.024919 -0.131212 -0.833872 28 6 0 6.350354 -0.188784 0.714243 29 6 0 5.229245 0.276407 -1.392256 30 6 0 6.403533 0.251206 -0.620685 31 6 0 7.648662 0.670284 -1.189749 32 1 0 -1.535275 -2.019414 1.026511 33 1 0 -0.376970 1.023146 1.163572 34 1 0 -1.864323 0.423990 1.932564 35 1 0 -0.165979 -2.147813 -1.711264 36 1 0 -1.809389 -2.719936 -1.358772 37 1 0 -0.415364 -3.512145 -0.605494 38 1 0 -1.066909 1.224720 -1.353736 39 1 0 -2.850962 0.060741 -2.538581 40 1 0 -6.007417 -1.468677 0.964119 41 1 0 -5.253124 -0.322717 -3.115595 42 1 0 -3.519727 2.338879 2.291377 43 1 0 3.112713 -1.438323 3.192794 44 1 0 -2.623620 4.572570 -1.117874 45 1 0 5.124524 -0.935524 2.290760 46 1 0 3.116995 -0.112110 -1.424289 47 1 0 7.255037 -0.211827 1.311678 48 1 0 5.267170 0.615170 -2.421813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668652 4.289490 6.325464 0.000000 5 N 5.155653 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759399 3.148494 4.814863 7 N 6.016608 4.798460 6.617038 2.801326 1.362676 8 N 7.243455 5.049719 6.482362 4.817482 2.198617 9 N 9.385264 12.879658 15.859238 9.579650 11.082001 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743191 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157604 7.872740 3.048640 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516748 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026637 4.437269 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560270 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043806 3.880712 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190744 5.932501 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657020 11.188021 5.226919 6.624417 25 C 7.160307 5.445779 6.711468 4.050451 2.100844 26 C 4.724799 8.747169 12.493590 6.596304 7.748689 27 C 4.999352 8.088983 11.135771 4.943808 6.700377 28 C 6.102536 10.023945 13.601479 7.517614 8.760590 29 C 6.319481 9.453189 12.360352 6.112338 7.844942 30 C 6.795676 10.348908 13.548197 7.315950 8.810273 31 C 8.223335 11.741037 14.810928 8.540900 10.043672 32 H 2.778626 2.341794 6.096661 3.316048 4.137061 33 H 3.341917 3.897981 7.469360 2.612435 2.077573 34 H 3.490571 2.316417 6.362786 3.368110 2.063723 35 H 4.398456 4.964133 6.967428 2.554004 5.232807 36 H 4.789699 3.913717 5.479509 3.127872 5.219422 37 H 3.803958 4.607047 7.098176 3.867519 5.975321 38 H 5.274533 4.630904 6.429509 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883092 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950934 3.507534 6.178953 4.903519 2.135913 43 H 2.456338 6.849921 11.162560 6.238469 6.766764 44 H 8.093222 6.449542 7.221754 4.647962 3.142443 45 H 4.454132 8.719421 12.727621 7.093171 7.995643 46 H 4.932210 7.475988 10.218717 4.019424 6.054087 47 H 6.799630 10.878263 14.591817 8.554932 9.662097 48 H 7.142310 9.930978 12.481857 6.263178 8.147679 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674201 12.650141 0.000000 10 C 3.247225 3.008717 4.535006 10.416176 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586753 2.448054 3.626055 10.444371 1.555467 13 C 4.697322 3.474568 4.468204 11.870332 1.542534 14 C 3.052489 5.432120 7.084475 10.150870 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367731 4.759616 12.967193 2.584976 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474003 19 C 6.878145 5.297677 5.323386 14.271501 3.879441 20 C 6.873238 4.794413 5.348046 13.637168 3.858662 21 C 6.064825 2.209483 1.327574 12.258992 3.632192 22 C 2.321093 6.534614 8.004315 7.793689 4.859776 23 C 7.428949 5.449833 5.575273 14.552646 4.346410 24 C 2.463842 6.714886 8.607155 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695081 4.164698 26 C 3.757855 7.888478 9.665883 4.843251 6.870242 27 C 2.842628 6.515058 8.589621 4.844805 5.639253 28 C 4.895244 8.738324 10.580282 3.518583 7.969277 29 C 4.230824 7.516230 9.603049 3.519605 6.931623 30 C 5.091923 8.578063 10.557866 2.596063 8.003274 31 C 6.489618 9.704173 11.686761 1.164350 9.321734 32 H 3.335391 5.007077 6.147704 10.969637 2.149660 33 H 2.957921 2.747693 4.170652 9.466815 2.167434 34 H 4.075260 3.319155 3.931936 11.134895 2.198860 35 H 2.833049 5.338358 7.228897 9.375884 2.851616 36 H 4.089923 5.568705 7.053261 11.119658 2.787020 37 H 3.282593 6.432908 8.040891 10.195366 3.518846 38 H 3.801314 1.947134 4.085216 9.735274 1.947684 39 H 5.317697 3.599025 5.011926 11.585569 2.724557 40 H 7.604724 6.132477 5.880422 15.105302 4.740463 41 H 7.619025 5.367095 5.931103 14.054798 4.728656 42 H 6.418987 3.239036 2.154567 12.872206 4.037363 43 H 3.364248 7.402628 8.756322 7.762801 5.882146 44 H 7.112238 2.106055 2.154156 11.845704 5.001516 45 H 4.120754 8.301574 9.920990 5.643160 7.162984 46 H 2.462678 5.782302 7.942731 5.661711 4.860362 47 H 5.860904 9.682859 11.445831 3.501050 8.947070 48 H 4.858206 7.650129 9.798736 3.502963 7.255012 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511113 17 C 3.593322 3.657461 1.400548 3.658443 4.951854 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851422 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944836 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638762 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591962 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185484 26 C 6.196920 6.730865 8.383479 6.644467 4.749358 27 C 5.242611 5.839973 7.099695 5.413421 4.136186 28 C 7.390583 7.856044 9.488040 7.724266 5.998894 29 C 6.607683 7.104807 8.370360 6.689989 5.524623 30 C 7.574717 8.026860 9.489835 7.751243 6.330706 31 C 8.951730 9.348243 10.790283 9.061110 7.743966 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156434 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787132 3.891319 2.134659 3.677836 4.985587 40 H 5.163069 5.107560 3.433475 5.631376 6.486651 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658976 43 H 4.968225 5.524531 7.246710 5.806099 3.512021 44 H 6.536661 4.482065 5.098838 7.350341 7.022420 45 H 6.384855 6.909173 8.651812 6.950474 4.881173 46 H 4.590376 5.244136 6.256780 4.654037 3.728597 47 H 8.329749 8.756547 10.470768 8.698823 6.895258 48 H 7.068123 7.532712 8.616771 7.017757 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349850 6.855400 4.591490 5.043050 22 C 6.701229 7.351368 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850349 1.474339 9.307499 9.221420 25 C 4.972001 4.410594 7.279359 5.656804 5.155039 26 C 9.167895 9.211536 2.517488 10.536946 10.579185 27 C 8.153774 7.632905 2.490905 9.461266 9.008459 28 C 10.364845 10.207635 3.789930 11.727267 11.589188 29 C 9.476034 8.802704 3.773090 10.767129 10.168906 30 C 10.511088 10.032137 4.287209 11.839920 11.410734 31 C 11.858171 11.251391 5.718908 13.173077 12.621009 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132129 4.823938 4.176735 5.126414 35 H 4.571718 3.870864 4.128504 5.593718 5.021161 36 H 3.373487 3.036139 5.372132 4.159165 3.877711 37 H 4.551153 4.660703 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969523 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749000 4.831332 7.131286 4.441386 5.401918 43 H 7.622851 8.392991 2.219315 8.962916 9.643483 44 H 5.862600 4.970527 7.982506 6.447432 5.625537 45 H 9.291764 9.602754 2.749721 10.662286 10.943909 46 H 7.394411 6.676381 2.679860 8.657701 8.040718 47 H 11.294673 11.236338 4.664059 12.665499 12.616460 48 H 9.813414 8.882839 4.639856 11.050946 10.217110 21 22 23 24 25 21 C 0.000000 22 C 6.939881 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829236 2.544865 9.850677 0.000000 25 C 2.098493 7.726482 5.711971 7.948387 0.000000 26 C 8.877231 3.035534 11.155171 1.407115 9.067951 27 C 7.977302 3.786962 9.813485 1.406565 7.738742 28 C 9.904042 4.421827 12.262285 2.431996 9.878289 29 C 9.103173 4.971236 11.050359 2.432367 8.668810 30 C 10.013335 5.234325 12.222432 2.813037 9.702566 31 C 11.233133 6.642327 13.495421 4.244750 10.769632 32 H 4.989170 4.227658 4.857716 5.705385 6.083888 33 H 3.206483 3.878620 6.150667 4.666767 3.883867 34 H 2.655749 4.670653 5.116852 6.078342 4.152483 35 H 6.452474 4.889326 5.753960 4.937973 6.579965 36 H 6.207438 5.794683 4.346023 6.429293 6.650975 37 H 7.053862 4.629769 5.959651 5.384820 7.646226 38 H 3.704292 5.724644 5.156100 5.649565 3.172738 39 H 4.723208 7.343028 3.376873 7.483336 4.339572 40 H 5.104225 8.546827 2.165152 10.016715 6.404861 41 H 5.822754 9.490291 2.146821 9.898796 5.619303 42 H 1.080736 7.009633 5.209698 8.222026 3.157344 43 H 7.687297 1.079842 9.870390 2.952233 8.541923 44 H 3.143247 8.543550 6.314243 8.509138 1.081153 45 H 9.040888 2.737801 11.398057 2.167582 9.458995 46 H 7.373265 4.053386 8.911916 2.150086 7.028984 47 H 10.757178 5.080140 13.251018 3.414197 10.791320 48 H 9.418577 5.912396 11.202688 3.414756 8.755668 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751470 4.969803 6.850369 6.206409 7.053700 34 H 7.111167 6.530282 8.327107 7.835490 8.654846 35 H 6.278463 4.732877 7.223813 5.923432 7.078358 36 H 7.726432 6.404386 8.791219 7.649938 8.764961 37 H 6.548040 5.585605 7.652541 6.843517 7.788479 38 H 6.978018 5.294858 7.828813 6.367286 7.569187 39 H 8.874046 7.086651 9.762548 8.163965 9.453057 40 H 11.187060 10.279560 12.426386 11.612940 12.629382 41 H 11.281852 9.556412 12.219914 10.639967 11.934472 42 H 9.202255 8.531718 10.309944 9.714291 10.550336 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625807 8.149190 10.322759 8.955433 10.020522 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370985 3.258470 0.000000 34 H 10.015306 2.626676 1.778357 0.000000 35 H 8.323596 3.063800 4.285345 4.772423 0.000000 36 H 10.048725 2.501089 4.735473 4.551942 1.775492 37 H 9.102888 2.479090 4.868258 4.902487 1.773788 38 H 8.734728 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332201 4.555524 4.593097 3.573696 40 H 13.989381 4.506358 6.160430 4.656748 6.460751 41 H 13.082470 5.818783 6.625670 6.125802 5.584100 42 H 11.816741 4.953045 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728050 5.461435 5.941632 44 H 10.988757 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864842 5.947552 7.128854 6.743535 46 H 4.604688 5.593554 4.493731 6.030704 3.873546 47 H 2.681454 8.978768 7.732698 9.162559 8.243646 48 H 2.681888 8.068781 6.699085 8.357951 6.136617 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195151 4.736505 2.437530 0.000000 40 H 4.958317 6.157150 6.085677 4.956938 0.000000 41 H 4.548890 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737900 43 H 6.825421 5.583463 6.725472 8.406027 9.388541 44 H 7.341775 8.396520 3.699605 4.735683 7.230591 45 H 8.036315 6.761481 7.502190 9.376751 11.223383 46 H 5.574434 4.970737 4.392852 6.073552 9.528886 47 H 9.776796 8.567538 8.855670 10.818041 13.326408 48 H 7.894978 7.254305 6.452356 8.137881 11.955052 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685641 0.000000 44 H 5.904999 4.173174 9.360460 0.000000 45 H 11.717499 9.243635 2.261383 10.099090 0.000000 46 H 8.541883 7.991221 4.803781 7.415846 4.302299 47 H 13.269030 11.115820 4.711872 11.241932 2.453860 48 H 10.584779 10.119037 6.354709 8.923331 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377728831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3460 3165. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3320 2889. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000002681 -0.000001929 2 9 0.000000376 -0.000002367 -0.000000605 3 9 -0.000000070 0.000000571 -0.000000103 4 8 -0.000000231 0.000001249 0.000000507 5 7 -0.000000184 -0.000001070 0.000002639 6 7 0.000000143 -0.000000075 -0.000001215 7 7 -0.000000444 0.000000200 0.000003343 8 7 -0.000000420 -0.000001246 0.000004709 9 7 -0.000000338 0.000002925 -0.000000071 10 6 -0.000000006 -0.000000063 0.000000102 11 6 0.000000235 -0.000000407 -0.000001471 12 6 0.000000026 -0.000001288 0.000001178 13 6 -0.000000022 0.000000100 0.000000022 14 6 0.000000201 0.000000883 -0.000002535 15 6 0.000000316 -0.000000891 -0.000001497 16 6 0.000000180 -0.000001053 -0.000000285 17 6 -0.000000231 0.000001430 0.000000320 18 6 0.000000272 -0.000000805 -0.000001366 19 6 0.000000160 -0.000000924 -0.000000359 20 6 -0.000000250 0.000001605 0.000000280 21 6 -0.000000158 -0.000001896 0.000003437 22 6 0.000000505 -0.000002244 -0.000001704 23 6 -0.000000035 0.000000421 -0.000000057 24 6 0.000000142 -0.000000024 -0.000001086 25 6 -0.000000563 0.000000033 0.000004553 26 6 0.000000278 -0.000000687 -0.000001270 27 6 -0.000000102 0.000001427 -0.000000634 28 6 0.000000123 0.000000080 -0.000001075 29 6 -0.000000174 0.000002179 -0.000000310 30 6 -0.000000081 0.000001524 -0.000000582 31 6 -0.000000441 0.000002223 -0.000000192 32 1 0.000000405 -0.000001323 -0.000001852 33 1 0.000000023 -0.000001313 0.000001257 34 1 0.000000213 -0.000002341 0.000000821 35 1 0.000000027 0.000001804 -0.000002184 36 1 0.000000158 0.000001210 -0.000002564 37 1 0.000000368 0.000000585 -0.000003618 38 1 -0.000000364 0.000001298 0.000001570 39 1 -0.000000378 0.000002340 0.000000575 40 1 0.000000323 -0.000001846 -0.000000620 41 1 -0.000000415 0.000002641 0.000000505 42 1 0.000000007 -0.000002942 0.000003116 43 1 0.000000640 -0.000003031 -0.000001894 44 1 -0.000000778 0.000000845 0.000005394 45 1 0.000000441 -0.000001810 -0.000001641 46 1 -0.000000205 0.000001938 -0.000000464 47 1 0.000000194 -0.000000475 -0.000001167 48 1 -0.000000450 0.000003292 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005394 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000015 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 112 DE= -2.14D-11 DEPred=-3.46D-12 R= 6.17D+00 Trust test= 6.17D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00241 0.00333 0.00395 0.00527 Eigenvalues --- 0.00737 0.00972 0.01335 0.01456 0.01491 Eigenvalues --- 0.01745 0.01795 0.01897 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02200 Eigenvalues --- 0.02208 0.02228 0.02235 0.02273 0.02400 Eigenvalues --- 0.02448 0.02574 0.02964 0.03769 0.04587 Eigenvalues --- 0.04780 0.04918 0.05395 0.05514 0.05623 Eigenvalues --- 0.05676 0.05844 0.05952 0.06595 0.07263 Eigenvalues --- 0.07987 0.08268 0.08349 0.09422 0.12636 Eigenvalues --- 0.13844 0.15027 0.15500 0.15974 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16016 0.16032 Eigenvalues --- 0.16071 0.16087 0.16116 0.16268 0.17071 Eigenvalues --- 0.18109 0.18837 0.19721 0.20371 0.21988 Eigenvalues --- 0.22431 0.22742 0.23094 0.23885 0.24062 Eigenvalues --- 0.24087 0.24414 0.24921 0.24952 0.25048 Eigenvalues --- 0.25181 0.25485 0.25766 0.25937 0.26293 Eigenvalues --- 0.26659 0.28501 0.28689 0.29476 0.30609 Eigenvalues --- 0.31547 0.31845 0.33018 0.34431 0.34519 Eigenvalues --- 0.34584 0.34713 0.34738 0.34861 0.35066 Eigenvalues --- 0.35257 0.35436 0.35480 0.35509 0.35537 Eigenvalues --- 0.35624 0.35673 0.35703 0.36035 0.36086 Eigenvalues --- 0.36230 0.40863 0.41433 0.41718 0.41823 Eigenvalues --- 0.41943 0.42860 0.44195 0.44748 0.45300 Eigenvalues --- 0.45698 0.46150 0.46506 0.46843 0.47160 Eigenvalues --- 0.47232 0.48203 0.49413 0.49498 0.51055 Eigenvalues --- 0.51342 0.52922 0.53732 0.55030 0.59482 Eigenvalues --- 0.62088 0.64024 1.25516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.07462107D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.03194618D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 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0.00000 -0.98966 D11 1.10063 -0.00000 0.00000 -0.00000 -0.00000 1.10063 D12 -3.12612 0.00000 0.00000 -0.00000 -0.00000 -3.12612 D13 2.12956 0.00000 0.00000 0.00000 0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 0.00000 0.00000 -2.06334 D15 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D16 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D19 0.02357 0.00000 0.00000 -0.00000 -0.00000 0.02357 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00500 0.00000 0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13434 D24 0.00611 0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 -0.00000 0.00000 0.00000 0.00000 -0.00787 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D47 1.12039 0.00000 0.00000 0.00000 0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 0.00000 0.00000 -3.10014 D49 0.04647 -0.00000 0.00000 0.00000 0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 D54 1.12803 0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 -0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 -0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 -0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12105 0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96328 0.00000 0.00000 0.00000 0.00000 1.96328 D64 -1.21808 0.00000 0.00000 0.00000 0.00000 -1.21807 D65 -2.13020 0.00000 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3.13282 D84 -0.00754 -0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13864 0.00000 0.00000 0.00001 0.00001 -3.13864 D87 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07697 0.00000 0.00000 0.00004 0.00004 -3.07692 D90 0.06528 0.00000 0.00000 0.00004 0.00004 0.06532 D91 0.06717 0.00000 0.00000 0.00005 0.00005 0.06721 D92 -3.07378 0.00000 0.00000 0.00005 0.00005 -3.07373 D93 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D102 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D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-3.855492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785096 2.573021 2 9 0 -3.575944 -1.125937 1.748589 3 9 0 -7.051387 -1.125035 -1.411079 4 8 0 -0.882148 0.266427 -1.285306 5 7 0 -2.115586 2.064148 0.705480 6 7 0 1.549894 -1.023392 0.242613 7 7 0 -1.794341 2.768362 -0.416023 8 7 0 -3.442146 3.817355 0.726027 9 7 0 8.661449 1.011329 -1.651977 10 6 0 -1.571928 -0.220250 -0.149369 11 6 0 -0.893979 -1.578998 0.258539 12 6 0 -1.436422 0.809753 1.008305 13 6 0 -3.058003 -0.467623 -0.480732 14 6 0 -0.817069 -2.549946 -0.934168 15 6 0 0.478252 -1.405635 0.870551 16 6 0 -3.986881 -0.904006 0.469168 17 6 0 -3.548265 -0.266501 -1.777161 18 6 0 2.663828 -0.995033 1.065039 19 6 0 -5.327198 -1.132317 0.191440 20 6 0 -4.886035 -0.481858 -2.108330 21 6 0 -3.098632 2.706292 1.366331 22 6 0 2.423532 -1.376950 2.363752 23 6 0 -5.753536 -0.911345 -1.112609 24 6 0 3.958283 -0.571921 0.500207 25 6 0 -2.620976 3.804826 -0.356672 26 6 0 5.141477 -0.594515 1.261465 27 6 0 4.024907 -0.131162 -0.833854 28 6 0 6.350362 -0.188830 0.714227 29 6 0 5.229232 0.276461 -1.392238 30 6 0 6.403530 0.251213 -0.620683 31 6 0 7.648657 0.670293 -1.189748 32 1 0 -1.535275 -2.019410 1.026521 33 1 0 -0.376969 1.023149 1.163568 34 1 0 -1.864323 0.423998 1.932562 35 1 0 -0.165980 -2.147824 -1.711254 36 1 0 -1.809390 -2.719945 -1.358758 37 1 0 -0.415366 -3.512150 -0.605476 38 1 0 -1.066907 1.224712 -1.353741 39 1 0 -2.850959 0.060727 -2.538582 40 1 0 -6.007419 -1.468671 0.964122 41 1 0 -5.253121 -0.322733 -3.115597 42 1 0 -3.519726 2.338891 2.291365 43 1 0 3.112715 -1.438313 3.192799 44 1 0 -2.623614 4.572565 -1.117896 45 1 0 5.124542 -0.935619 2.290730 46 1 0 3.116975 -0.112022 -1.424258 47 1 0 7.255053 -0.211912 1.311649 48 1 0 5.267149 0.615264 -2.421783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463827 0.000000 3 F 8.794692 4.697042 0.000000 4 O 4.668653 4.289491 6.325463 0.000000 5 N 5.155656 3.660241 6.246025 2.952354 0.000000 6 N 2.575441 5.343473 8.759398 3.148492 4.814862 7 N 6.016611 4.798460 6.617039 2.801326 1.362676 8 N 7.243459 5.049719 6.482365 4.817482 2.198617 9 N 9.385263 12.879657 15.859234 9.579644 11.081991 10 C 3.912039 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395888 2.406074 3.868409 12 C 3.743194 2.978669 6.412850 2.421378 1.458244 13 C 5.064397 2.381493 4.152692 2.433210 2.950442 14 C 3.921298 4.103216 6.412841 2.838924 5.066009 15 C 1.767061 4.157607 7.872740 3.048639 4.335279 16 C 5.267601 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762989 3.694319 18 C 2.553012 6.278465 10.026637 4.437268 5.686006 19 C 6.570213 2.343426 2.353921 4.888326 4.560271 20 C 7.450217 4.123955 2.364019 4.155527 4.698410 21 C 6.043811 3.880712 6.165820 4.230475 1.347388 22 C 1.724365 6.036153 10.202298 5.190745 5.932504 23 C 7.535929 3.602001 1.348764 5.014717 5.039214 24 C 3.998642 7.657021 11.188019 5.226917 6.624416 25 C 7.160310 5.445779 6.711471 4.050451 2.100844 26 C 4.724799 8.747179 12.493593 6.596311 7.748714 27 C 4.999351 8.088976 11.135764 4.943792 6.700342 28 C 6.102536 10.023953 13.601480 7.517619 8.760609 29 C 6.319480 9.453181 12.360345 6.112324 7.844909 30 C 6.795676 10.348908 13.548194 7.315946 8.810266 31 C 8.223335 11.741036 14.810924 8.540894 10.043663 32 H 2.778626 2.341796 6.096662 3.316048 4.137061 33 H 3.341920 3.897982 7.469360 2.612435 2.077573 34 H 3.490575 2.316418 6.362787 3.368110 2.063723 35 H 4.398455 4.964133 6.967426 2.554004 5.232807 36 H 4.789698 3.913717 5.479507 3.127873 5.219422 37 H 3.803955 4.607049 7.098175 3.867519 5.975321 38 H 5.274534 4.630904 6.429509 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883093 40 H 6.964486 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490169 42 H 5.950939 3.507534 6.178956 4.903519 2.135913 43 H 2.456338 6.849926 11.162562 6.238469 6.766766 44 H 8.093224 6.449542 7.221757 4.647962 3.142443 45 H 4.454132 8.719438 12.727627 7.093185 7.995691 46 H 4.932209 7.475972 10.218706 4.019393 6.054024 47 H 6.799630 10.878275 14.591822 8.554942 9.662131 48 H 7.142310 9.930965 12.481846 6.263156 8.147626 6 7 8 9 10 6 N 0.000000 7 N 5.098540 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674189 12.650126 0.000000 10 C 3.247224 3.008716 4.535006 10.416172 0.000000 11 C 2.506285 4.490571 5.986010 10.082960 1.572323 12 C 3.586752 2.448054 3.626056 10.444364 1.555467 13 C 4.697321 3.474568 4.468206 11.870328 1.542534 14 C 3.052490 5.432120 7.084475 10.150873 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367731 4.759617 12.967190 2.584977 17 C 5.535666 3.760231 4.791147 12.277037 2.560811 18 C 1.384932 6.019299 7.781832 6.883250 4.474003 19 C 6.878145 5.297677 5.323387 14.271498 3.879441 20 C 6.873236 4.794414 5.348049 13.637163 3.858662 21 C 6.064824 2.209483 1.327574 12.258981 3.632192 22 C 2.321093 6.534616 8.004318 7.793688 4.859777 23 C 7.428948 5.449834 5.575276 14.552642 4.346410 24 C 2.463842 6.714883 8.607153 5.409098 5.579324 25 C 6.408354 1.327067 1.358938 11.695066 4.164699 26 C 3.757853 7.888503 9.665912 4.843251 6.870250 27 C 2.842630 6.515019 8.589580 4.844805 5.639239 28 C 4.895243 8.738343 10.580305 3.518583 7.969283 29 C 4.230825 7.516192 9.603008 3.519604 6.931610 30 C 5.091923 8.578054 10.557856 2.596063 8.003271 31 C 6.489617 9.704162 11.686748 1.164350 9.321730 32 H 3.335391 5.007076 6.147705 10.969637 2.149660 33 H 2.957920 2.747693 4.170651 9.466808 2.167434 34 H 4.075260 3.319155 3.931936 11.134889 2.198860 35 H 2.833049 5.338357 7.228897 9.375888 2.851616 36 H 4.089923 5.568706 7.053261 11.119661 2.787020 37 H 3.282594 6.432908 8.040892 10.195372 3.518846 38 H 3.801312 1.947134 4.085216 9.735266 1.947684 39 H 5.317694 3.599026 5.011929 11.585563 2.724556 40 H 7.604724 6.132477 5.880424 15.105299 4.740463 41 H 7.619023 5.367096 5.931107 14.054792 4.728656 42 H 6.418986 3.239036 2.154567 12.872195 4.037363 43 H 3.364248 7.402629 8.756324 7.762799 5.882147 44 H 7.112235 2.106055 2.154156 11.845687 5.001516 45 H 4.120751 8.301622 9.921047 5.643160 7.162998 46 H 2.462681 5.782230 7.942657 5.661710 4.860337 47 H 5.860903 9.682894 11.445873 3.501049 8.947081 48 H 4.858207 7.650068 9.798668 3.502963 7.254993 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837471 4.511115 17 C 3.593321 3.657461 1.400548 3.658441 4.951853 18 C 3.694515 4.480236 5.950371 4.304790 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768889 4.825091 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472463 22 C 3.934288 4.638765 6.242210 4.770082 2.452465 23 C 5.093241 5.108613 2.803936 5.204379 6.558386 24 C 4.961558 5.591961 7.085294 5.364140 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196918 6.730885 8.383485 6.644455 4.749357 27 C 5.242613 5.839947 7.099684 5.413438 4.136187 28 C 7.390581 7.856058 9.488044 7.724256 5.998894 29 C 6.607685 7.104783 8.370350 6.690004 5.524624 30 C 7.574717 8.026856 9.489832 7.751245 6.330706 31 C 8.951730 9.348237 10.790279 9.061113 7.743966 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563854 1.090633 2.762534 36 H 2.180685 4.266246 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722979 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787131 3.891319 2.134659 3.677834 4.985585 40 H 5.163070 5.107561 3.433475 5.631376 6.486653 41 H 5.653770 5.732040 3.432499 5.421961 7.064750 42 H 5.135833 2.885250 3.971678 6.450515 5.658977 43 H 4.968226 5.524533 7.246712 5.806099 3.512022 44 H 6.536661 4.482065 5.098839 7.350341 7.022420 45 H 6.384851 6.909210 8.651824 6.950450 4.881171 46 H 4.590379 5.244088 6.256761 4.654069 3.728598 47 H 8.329747 8.756572 10.470776 8.698807 6.895257 48 H 7.068126 7.532674 8.616755 7.017781 6.152806 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870149 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824675 4.349852 6.855401 4.591491 5.043053 22 C 6.701232 7.351368 1.374866 8.053111 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850347 1.474339 9.307499 9.221417 25 C 4.972002 4.410596 7.279359 5.656805 5.155042 26 C 9.167902 9.211539 2.517488 10.536951 10.579187 27 C 8.153766 7.632894 2.490905 9.461258 9.008450 28 C 10.364850 10.207637 3.789930 11.727271 11.589189 29 C 9.476026 8.802694 3.773090 10.767121 10.168897 30 C 10.511086 10.032132 4.287209 11.839918 11.410730 31 C 11.858168 11.251386 5.718907 13.173074 12.621004 32 H 2.750480 3.871105 4.322418 3.982835 4.839313 33 H 4.150612 4.513114 3.650919 5.485967 5.770792 34 H 2.900063 4.132129 4.823939 4.176736 5.126415 35 H 4.571718 3.870861 4.128503 5.593716 5.021158 36 H 3.373486 3.036138 5.372131 4.159164 3.877710 37 H 4.551154 4.660702 4.313692 5.515866 5.606079 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671850 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749001 4.831334 7.131288 4.441387 5.401920 43 H 7.622854 8.392991 2.219315 8.962919 9.643484 44 H 5.862601 4.970530 7.982505 6.447434 5.625540 45 H 9.291776 9.602761 2.749720 10.662297 10.943915 46 H 7.394395 6.676364 2.679860 8.657687 8.040703 47 H 11.294682 11.236343 4.664059 12.665507 12.616464 48 H 9.813401 8.882824 4.639856 11.050934 10.217097 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126495 8.897545 0.000000 24 C 7.829234 2.544864 9.850676 0.000000 25 C 2.098493 7.726485 5.711973 7.948384 0.000000 26 C 8.877259 3.035534 11.155174 1.407115 9.067979 27 C 7.977266 3.786961 9.813477 1.406565 7.738699 28 C 9.904063 4.421827 12.262288 2.431996 9.878311 29 C 9.103137 4.971235 11.050351 2.432367 8.668767 30 C 10.013327 5.234324 12.222429 2.813036 9.702555 31 C 11.233123 6.642326 13.495417 4.244749 10.769618 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878624 6.150668 4.666767 3.883867 34 H 2.655749 4.670657 5.116853 6.078342 4.152483 35 H 6.452474 4.889324 5.753958 4.937973 6.579965 36 H 6.207439 5.794682 4.346022 6.429293 6.650976 37 H 7.053862 4.629767 5.959650 5.384820 7.646226 38 H 3.704292 5.724645 5.156100 5.649562 3.172738 39 H 4.723210 7.343027 3.376873 7.483332 4.339574 40 H 5.104226 8.546830 2.165152 10.016716 6.404862 41 H 5.822757 9.490291 2.146821 9.898792 5.619306 42 H 1.080736 7.009638 5.209700 8.222025 3.157343 43 H 7.687300 1.079842 9.870392 2.952232 8.541924 44 H 3.143247 8.543551 6.314246 8.509134 1.081153 45 H 9.040941 2.737802 11.398064 2.167581 9.459049 46 H 7.373199 4.053385 8.911903 2.150086 7.028907 47 H 10.757217 5.080141 13.251023 3.414197 10.791360 48 H 9.418519 5.912395 11.202676 3.414756 8.755598 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831146 6.159717 8.101348 7.541882 8.419836 33 H 5.751493 4.969773 6.850386 6.206382 7.053694 34 H 7.111186 6.530259 8.327121 7.835469 8.654843 35 H 6.278450 4.732895 7.223803 5.923448 7.078360 36 H 7.726421 6.404401 8.791210 7.649952 8.764964 37 H 6.548020 5.585630 7.652526 6.843541 7.788483 38 H 6.978032 5.294832 7.828824 6.367262 7.569181 39 H 8.874048 7.086639 9.762549 8.163953 9.453052 40 H 11.187066 10.279553 12.426391 11.612934 12.629381 41 H 11.281853 9.556403 12.219914 10.639958 11.934467 42 H 9.202283 8.531685 10.309965 9.714258 10.550329 43 H 2.925392 4.330666 4.264608 5.333165 5.312871 44 H 9.625835 8.149144 10.322781 8.955387 10.020510 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370978 3.258470 0.000000 34 H 10.015301 2.626676 1.778357 0.000000 35 H 8.323599 3.063800 4.285345 4.772423 0.000000 36 H 10.048728 2.501088 4.735473 4.551942 1.775492 37 H 9.102893 2.479090 4.868258 4.902487 1.773788 38 H 8.734720 4.050845 2.617917 3.475169 3.509057 39 H 10.603436 4.332200 4.555524 4.593098 3.573693 40 H 13.989379 4.506359 6.160431 4.656750 6.460750 41 H 13.082464 5.818783 6.625670 6.125803 5.584096 42 H 11.816732 4.953046 3.588875 2.556544 6.884706 43 H 6.650391 5.160838 4.728052 5.461438 5.941631 44 H 10.988741 7.016918 4.780255 5.205038 7.180227 45 H 4.589536 6.864837 5.947595 7.128890 6.743511 46 H 4.604688 5.593558 4.493674 6.030662 3.873584 47 H 2.681454 8.978765 7.732727 9.162583 8.243630 48 H 2.681887 8.068784 6.699043 8.357917 6.136644 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195150 4.736503 2.437530 0.000000 40 H 4.958316 6.157151 6.085676 4.956938 0.000000 41 H 4.548888 6.314821 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381977 4.737902 43 H 6.825421 5.583462 6.725472 8.406025 9.388545 44 H 7.341776 8.396520 3.699605 4.735686 7.230592 45 H 8.036292 6.761442 7.502216 9.376757 11.223394 46 H 5.574462 4.970786 4.392802 6.073533 9.528873 47 H 9.776781 8.567513 8.855689 10.818045 13.326417 48 H 7.895001 7.254343 6.452318 8.137864 11.955041 41 42 43 44 45 41 H 0.000000 42 H 6.270896 0.000000 43 H 10.536963 7.685645 0.000000 44 H 5.905003 4.173174 9.360460 0.000000 45 H 11.717503 9.243689 2.261388 10.099145 0.000000 46 H 8.541869 7.991160 4.803778 7.415766 4.302298 47 H 13.269032 11.115859 4.711873 11.241974 2.453860 48 H 10.584766 10.118983 6.354706 8.923255 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378792888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000604 -0.000002768 -0.000001965 2 9 0.000000423 -0.000002366 -0.000000576 3 9 -0.000000063 0.000000568 -0.000000102 4 8 -0.000000210 0.000001251 0.000000512 5 7 -0.000000232 -0.000001099 0.000002655 6 7 0.000000164 -0.000000093 -0.000001177 7 7 -0.000000398 0.000000304 0.000003383 8 7 -0.000000351 -0.000001270 0.000004672 9 7 -0.000000449 0.000002886 -0.000000023 10 6 -0.000000009 -0.000000104 0.000000093 11 6 0.000000217 -0.000000357 -0.000001473 12 6 0.000000028 -0.000001345 0.000001140 13 6 -0.000000003 0.000000110 0.000000012 14 6 0.000000194 0.000000880 -0.000002523 15 6 0.000000317 -0.000000817 -0.000001466 16 6 0.000000163 -0.000001042 -0.000000297 17 6 -0.000000241 0.000001436 0.000000308 18 6 0.000000246 -0.000000870 -0.000001376 19 6 0.000000130 -0.000000928 -0.000000394 20 6 -0.000000273 0.000001602 0.000000297 21 6 -0.000000152 -0.000001875 0.000003473 22 6 0.000000505 -0.000002157 -0.000001718 23 6 -0.000000013 0.000000428 -0.000000040 24 6 0.000000119 -0.000000041 -0.000001077 25 6 -0.000000635 0.000000004 0.000004501 26 6 0.000000292 -0.000000667 -0.000001288 27 6 -0.000000123 0.000001422 -0.000000650 28 6 0.000000071 0.000000057 -0.000001005 29 6 -0.000000262 0.000002157 -0.000000337 30 6 -0.000000148 0.000001491 -0.000000523 31 6 -0.000000136 0.000002324 -0.000000329 32 1 0.000000404 -0.000001330 -0.000001832 33 1 0.000000025 -0.000001314 0.000001250 34 1 0.000000184 -0.000002341 0.000000837 35 1 0.000000031 0.000001806 -0.000002186 36 1 0.000000153 0.000001201 -0.000002576 37 1 0.000000372 0.000000571 -0.000003626 38 1 -0.000000361 0.000001330 0.000001551 39 1 -0.000000381 0.000002340 0.000000576 40 1 0.000000329 -0.000001848 -0.000000618 41 1 -0.000000407 0.000002644 0.000000508 42 1 0.000000006 -0.000002950 0.000003134 43 1 0.000000633 -0.000003033 -0.000001882 44 1 -0.000000778 0.000000842 0.000005403 45 1 0.000000446 -0.000001789 -0.000001612 46 1 -0.000000197 0.000001919 -0.000000467 47 1 0.000000203 -0.000000454 -0.000001158 48 1 -0.000000437 0.000003283 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005403 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000024 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 113 DE= 3.46D-11 DEPred=-3.86D-12 R=-8.96D+00 Trust test=-8.96D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00096 0.00240 0.00327 0.00372 0.00528 Eigenvalues --- 0.00738 0.00972 0.01333 0.01459 0.01494 Eigenvalues --- 0.01744 0.01793 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02121 0.02130 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02212 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02566 0.02965 0.03769 0.04483 Eigenvalues --- 0.04785 0.04922 0.05376 0.05514 0.05600 Eigenvalues --- 0.05623 0.05845 0.05951 0.06593 0.07243 Eigenvalues --- 0.07982 0.08284 0.08348 0.09421 0.12626 Eigenvalues --- 0.13820 0.15021 0.15477 0.15974 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16033 Eigenvalues --- 0.16071 0.16087 0.16115 0.16267 0.17071 Eigenvalues --- 0.18111 0.18813 0.19695 0.20294 0.21987 Eigenvalues --- 0.22431 0.22741 0.23113 0.23886 0.24062 Eigenvalues --- 0.24094 0.24408 0.24922 0.24954 0.25051 Eigenvalues --- 0.25178 0.25483 0.25767 0.25932 0.26297 Eigenvalues --- 0.26672 0.28498 0.28691 0.29517 0.30633 Eigenvalues --- 0.31542 0.31848 0.33013 0.34431 0.34505 Eigenvalues --- 0.34580 0.34709 0.34738 0.34848 0.35065 Eigenvalues --- 0.35258 0.35437 0.35485 0.35511 0.35537 Eigenvalues --- 0.35623 0.35672 0.35705 0.36036 0.36089 Eigenvalues --- 0.36230 0.40896 0.41459 0.41705 0.41820 Eigenvalues --- 0.41945 0.42859 0.44183 0.44718 0.45294 Eigenvalues --- 0.45703 0.46148 0.46489 0.46847 0.47157 Eigenvalues --- 0.47230 0.48197 0.49395 0.49513 0.51052 Eigenvalues --- 0.51379 0.52947 0.53739 0.55005 0.59477 Eigenvalues --- 0.62069 0.64072 1.25565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.15988916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63868929D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 -0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 -0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 -0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 A72 2.11115 -0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11305 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13550 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79576 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71820 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00000 -0.00000 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 1.10063 -0.00000 0.00000 -0.00000 -0.00000 1.10063 D12 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D13 2.12956 -0.00000 0.00000 -0.00000 -0.00000 2.12956 D14 -2.06334 0.00000 0.00000 -0.00000 -0.00000 -2.06334 D15 -0.00690 0.00000 0.00000 -0.00000 -0.00000 -0.00691 D16 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00299 D17 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D18 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D19 0.02357 0.00000 0.00000 0.00000 0.00000 0.02357 D20 -0.00768 -0.00000 0.00000 -0.00000 -0.00000 -0.00768 D21 -3.11203 -0.00000 0.00000 -0.00000 -0.00000 -3.11203 D22 0.00500 -0.00000 0.00000 0.00000 0.00000 0.00500 D23 -3.13434 0.00000 0.00000 -0.00000 -0.00000 -3.13435 D24 0.00611 0.00000 0.00000 0.00000 0.00000 0.00611 D25 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D26 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92236 -0.00000 0.00000 0.00000 0.00000 -0.92236 D31 1.25291 0.00000 0.00000 0.00000 0.00000 1.25291 D32 -2.98310 -0.00000 0.00000 0.00000 0.00000 -2.98310 D33 -2.99005 -0.00000 0.00000 0.00000 0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 0.00000 0.00000 -0.81478 D35 1.23240 -0.00000 0.00000 0.00000 0.00000 1.23240 D36 1.17194 0.00000 0.00000 0.00000 0.00000 1.17194 D37 -2.93598 0.00000 0.00000 0.00000 0.00000 -2.93597 D38 -0.88880 0.00000 0.00000 0.00000 0.00000 -0.88880 D39 1.14987 0.00000 0.00000 0.00000 0.00000 1.14987 D40 -0.93642 -0.00000 0.00000 0.00000 0.00000 -0.93642 D41 -3.03654 0.00000 0.00000 0.00000 0.00000 -3.03653 D42 -3.08645 0.00000 0.00000 0.00000 0.00000 -3.08645 D43 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D44 -0.98968 0.00000 0.00000 0.00000 0.00000 -0.98968 D45 -0.97639 0.00000 0.00000 0.00000 0.00000 -0.97639 D46 -3.06268 -0.00000 0.00000 0.00000 0.00000 -3.06268 D47 1.12039 -0.00000 0.00000 0.00000 0.00000 1.12039 D48 -3.10014 0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08110 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12105 0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96328 -0.00000 0.00000 -0.00001 -0.00001 1.96327 D64 -1.21807 -0.00000 0.00000 -0.00001 -0.00001 -1.21808 D65 -2.13020 -0.00000 0.00000 -0.00001 -0.00001 -2.13021 D66 0.97163 -0.00000 0.00000 -0.00001 -0.00001 0.97162 D67 -0.07371 -0.00000 0.00000 -0.00001 -0.00001 -0.07371 D68 3.02813 -0.00000 0.00000 -0.00001 -0.00001 3.02812 D69 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D71 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D72 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D73 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12971 -0.00000 0.00000 -0.00000 -0.00000 -3.12971 D77 -3.13884 -0.00000 0.00000 -0.00000 -0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D80 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D81 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D82 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D83 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13865 D87 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D88 0.00051 -0.00000 0.00000 -0.00001 -0.00001 0.00051 D89 -3.07692 -0.00000 0.00000 -0.00007 -0.00007 -3.07699 D90 0.06532 -0.00000 0.00000 -0.00007 -0.00007 0.06525 D91 0.06721 -0.00000 0.00000 -0.00008 -0.00008 0.06714 D92 -3.07373 -0.00000 0.00000 -0.00008 -0.00008 -3.07380 D93 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13407 -0.00000 0.00000 -0.00001 -0.00001 -3.13408 D105 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.193807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785105 2.573008 2 9 0 -3.575939 -1.125952 1.748583 3 9 0 -7.051389 -1.125026 -1.411076 4 8 0 -0.882152 0.266441 -1.285306 5 7 0 -2.115588 2.064144 0.705497 6 7 0 1.549896 -1.023393 0.242604 7 7 0 -1.794346 2.768369 -0.416000 8 7 0 -3.442154 3.817346 0.726059 9 7 0 8.661460 1.011306 -1.651977 10 6 0 -1.571929 -0.220246 -0.149372 11 6 0 -0.893977 -1.578997 0.258524 12 6 0 -1.436421 0.809747 1.008310 13 6 0 -3.058004 -0.467617 -0.480733 14 6 0 -0.817065 -2.549934 -0.934192 15 6 0 0.478253 -1.405638 0.870539 16 6 0 -3.986879 -0.904010 0.469165 17 6 0 -3.548269 -0.266484 -1.777160 18 6 0 2.663827 -0.995033 1.065034 19 6 0 -5.327196 -1.132320 0.191438 20 6 0 -4.886040 -0.481840 -2.108327 21 6 0 -3.098635 2.706280 1.366355 22 6 0 2.423528 -1.376952 2.363745 23 6 0 -5.753538 -0.911337 -1.112608 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620986 3.804828 -0.356641 26 6 0 5.141462 -0.594434 1.261491 27 6 0 4.024927 -0.131245 -0.833883 28 6 0 6.350349 -0.188755 0.714254 29 6 0 5.229254 0.276371 -1.392267 30 6 0 6.403536 0.251201 -0.620685 31 6 0 7.648665 0.670275 -1.189748 32 1 0 -1.535274 -2.019417 1.026502 33 1 0 -0.376969 1.023144 1.163572 34 1 0 -1.864319 0.423985 1.932565 35 1 0 -0.165977 -2.147804 -1.711274 36 1 0 -1.809386 -2.719931 -1.358783 37 1 0 -0.415360 -3.512141 -0.605509 38 1 0 -1.066913 1.224726 -1.353735 39 1 0 -2.850966 0.060751 -2.538580 40 1 0 -6.007415 -1.468682 0.964118 41 1 0 -5.253128 -0.322706 -3.115592 42 1 0 -3.519727 2.338870 2.291386 43 1 0 3.112709 -1.438324 3.192793 44 1 0 -2.623627 4.572573 -1.117859 45 1 0 5.124512 -0.935464 2.290781 46 1 0 3.117008 -0.112166 -1.424309 47 1 0 7.255027 -0.211774 1.311698 48 1 0 5.267185 0.615108 -2.421833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463817 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668651 4.289490 6.325463 0.000000 5 N 5.155648 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343470 8.759400 3.148498 4.814865 7 N 6.016605 4.798460 6.617039 2.801327 1.362676 8 N 7.243450 5.049717 6.482358 4.817481 2.198617 9 N 9.385265 12.879658 15.859242 9.579655 11.082008 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395887 2.406074 3.868410 12 C 3.743186 2.978669 6.412849 2.421378 1.458244 13 C 5.064392 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103217 6.412845 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048641 4.335278 16 C 5.267593 1.361999 3.602135 3.753326 3.516748 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278460 10.026637 4.437271 5.686004 19 C 6.570205 2.343426 2.353921 4.888326 4.560271 20 C 7.450213 4.123955 2.364018 4.155528 4.698409 21 C 6.043800 3.880711 6.165816 4.230475 1.347388 22 C 1.724365 6.036143 10.202294 5.190745 5.932495 23 C 7.535923 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657017 11.188022 5.226922 6.624418 25 C 7.160303 5.445778 6.711465 4.050451 2.100844 26 C 4.724800 8.747162 12.493588 6.596302 7.748673 27 C 4.999352 8.088988 11.135777 4.943820 6.700399 28 C 6.102536 10.023939 13.601478 7.517613 8.760577 29 C 6.319481 9.453193 12.360359 6.112350 7.844963 30 C 6.795677 10.348907 13.548200 7.315955 8.810277 31 C 8.223336 11.741037 14.810932 8.540905 10.043678 32 H 2.778626 2.341793 6.096659 3.316047 4.137062 33 H 3.341914 3.897981 7.469360 2.612434 2.077573 34 H 3.490564 2.316418 6.362787 3.368110 2.063723 35 H 4.398459 4.964134 6.967430 2.554003 5.232807 36 H 4.789700 3.913719 5.479512 3.127871 5.219424 37 H 3.803961 4.607049 7.098179 3.867518 5.975321 38 H 5.274532 4.630903 6.429508 0.978330 2.458613 39 H 6.525632 4.507063 4.507869 2.342912 3.883092 40 H 6.964477 2.577776 2.617161 5.859939 5.262515 41 H 8.406660 5.207530 2.604387 4.775194 5.490167 42 H 5.950927 3.507533 6.178951 4.903518 2.135913 43 H 2.456337 6.849915 11.162556 6.238470 6.766758 44 H 8.093219 6.449540 7.221751 4.647962 3.142443 45 H 4.454133 8.719409 12.727617 7.093164 7.995612 46 H 4.932211 7.475997 10.218726 4.019446 6.054128 47 H 6.799630 10.878254 14.591815 8.554928 9.662075 48 H 7.142311 9.930986 12.481866 6.263195 8.147714 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674211 12.650153 0.000000 10 C 3.247227 3.008717 4.535005 10.416179 0.000000 11 C 2.506285 4.490572 5.986009 10.082959 1.572324 12 C 3.586753 2.448054 3.626056 10.444374 1.555467 13 C 4.697323 3.474569 4.468202 11.870335 1.542534 14 C 3.052487 5.432121 7.084474 10.150865 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542694 4.367732 4.759614 12.967195 2.584976 17 C 5.535671 3.760231 4.791141 12.277048 2.560811 18 C 1.384932 6.019299 7.781831 6.883251 4.474003 19 C 6.878145 5.297678 5.323382 14.271504 3.879441 20 C 6.873241 4.794414 5.348042 13.637173 3.858662 21 C 6.064826 2.209483 1.327574 12.259001 3.632192 22 C 2.321093 6.534610 8.004310 7.793689 4.859774 23 C 7.428950 5.449834 5.575270 14.552650 4.346410 24 C 2.463842 6.714888 8.607158 5.409099 5.579327 25 C 6.408360 1.327067 1.358938 11.695095 4.164698 26 C 3.757856 7.888462 9.665865 4.843251 6.870238 27 C 2.842627 6.515084 8.589650 4.844805 5.639262 28 C 4.895245 8.738312 10.580269 3.518583 7.969274 29 C 4.230823 7.516256 9.603079 3.519604 6.931631 30 C 5.091923 8.578070 10.557874 2.596063 8.003277 31 C 6.489617 9.704182 11.686772 1.164350 9.321737 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957922 2.747693 4.170653 9.466818 2.167434 34 H 4.075259 3.319155 3.931936 11.134896 2.198861 35 H 2.833048 5.338358 7.228896 9.375881 2.851616 36 H 4.089922 5.568707 7.053261 11.119654 2.787021 37 H 3.282589 6.432908 8.040891 10.195358 3.518846 38 H 3.801319 1.947136 4.085216 9.735283 1.947685 39 H 5.317701 3.599026 5.011923 11.585576 2.724557 40 H 7.604723 6.132477 5.880419 15.105303 4.740463 41 H 7.619028 5.367096 5.931100 14.054804 4.728656 42 H 6.418987 3.239036 2.154567 12.872212 4.037362 43 H 3.364248 7.402624 8.756316 7.762803 5.882144 44 H 7.112242 2.106055 2.154156 11.845720 5.001515 45 H 4.120756 8.301544 9.920953 5.643160 7.162974 46 H 2.462676 5.782350 7.942780 5.661710 4.860378 47 H 5.860905 9.682837 11.445805 3.501050 8.947064 48 H 4.858204 7.650171 9.798782 3.502963 7.255024 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837473 4.511112 17 C 3.593322 3.657461 1.400549 3.658444 4.951854 18 C 3.694515 4.480233 5.950371 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859831 5.851420 20 C 4.768889 4.825090 2.447648 4.712978 6.205053 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638757 6.242206 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204383 6.558386 24 C 4.961558 5.591961 7.085296 5.364139 3.597618 25 C 5.687404 3.498113 4.296531 6.631040 6.185484 26 C 6.196921 6.730852 8.383476 6.644474 4.749359 27 C 5.242610 5.839989 7.099702 5.413409 4.136185 28 C 7.390583 7.856034 9.488038 7.724270 5.998895 29 C 6.607682 7.104821 8.370368 6.689978 5.524623 30 C 7.574717 8.026863 9.489838 7.751240 6.330706 31 C 8.951730 9.348246 10.790286 9.061106 7.743966 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836168 4.261365 3.156432 35 H 2.175691 4.213938 3.563857 1.090633 2.762535 36 H 2.180685 4.266247 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722979 38 H 3.238850 2.426520 2.755104 3.806113 3.775413 39 H 3.787133 3.891319 2.134660 3.677838 4.985588 40 H 5.163069 5.107561 3.433475 5.631378 6.486649 41 H 5.653771 5.732039 3.432499 5.421965 7.064751 42 H 5.135832 2.885249 3.971676 6.450514 5.658974 43 H 4.968225 5.524525 7.246708 5.806101 3.512021 44 H 6.536661 4.482066 5.098836 7.350340 7.022420 45 H 6.384858 6.909149 8.651805 6.950489 4.881175 46 H 4.590373 5.244166 6.256793 4.654015 3.728596 47 H 8.329751 8.756530 10.470763 8.698832 6.895259 48 H 7.068121 7.532735 8.616782 7.017739 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870152 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349848 6.855398 4.591488 5.043049 22 C 6.701225 7.351367 1.374866 8.053104 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850352 1.474339 9.307499 9.221422 25 C 4.971999 4.410591 7.279360 5.656801 5.155037 26 C 9.167891 9.211535 2.517488 10.536942 10.579185 27 C 8.153780 7.632913 2.490905 9.461271 9.008466 28 C 10.364841 10.207635 3.789930 11.727264 11.589189 29 C 9.476040 8.802713 3.773090 10.767134 10.168914 30 C 10.511089 10.032141 4.287210 11.839922 11.410738 31 C 11.858172 11.251396 5.718908 13.173079 12.621014 32 H 2.750477 3.871104 4.322418 3.982832 4.839311 33 H 4.150611 4.513113 3.650916 5.485966 5.770791 34 H 2.900064 4.132129 4.823933 4.176736 5.126415 35 H 4.571720 3.870866 4.128505 5.593720 5.021163 36 H 3.373490 3.036141 5.372132 4.159168 3.877714 37 H 4.551156 4.660705 4.313692 5.515869 5.606083 38 H 4.047305 2.925769 4.969526 5.108154 4.250589 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168203 8.978187 3.405497 1.083817 42 H 3.748999 4.831330 7.131282 4.441384 5.401916 43 H 7.622847 8.392990 2.219315 8.962911 9.643481 44 H 5.862599 4.970525 7.982508 6.447430 5.625534 45 H 9.291755 9.602750 2.749722 10.662279 10.943906 46 H 7.394422 6.676394 2.679860 8.657710 8.040729 47 H 11.294667 11.236336 4.664060 12.665494 12.616458 48 H 9.813424 8.882851 4.639856 11.050955 10.217121 21 22 23 24 25 21 C 0.000000 22 C 6.939875 0.000000 23 C 5.126491 8.897541 0.000000 24 C 7.829236 2.544865 9.850678 0.000000 25 C 2.098493 7.726479 5.711968 7.948391 0.000000 26 C 8.877213 3.035533 11.155169 1.407115 9.067935 27 C 7.977326 3.786963 9.813491 1.406565 7.738772 28 C 9.904028 4.421827 12.262284 2.431996 9.878278 29 C 9.103197 4.971237 11.050365 2.432367 8.668841 30 C 10.013341 5.234326 12.222435 2.813037 9.702576 31 C 11.233141 6.642328 13.495425 4.244750 10.769644 32 H 4.989170 4.227658 4.857714 5.705385 6.083888 33 H 3.206484 3.878615 6.150667 4.666766 3.883868 34 H 2.655749 4.670645 5.116853 6.078339 4.152483 35 H 6.452473 4.889328 5.753962 4.937973 6.579964 36 H 6.207439 5.794684 4.346027 6.429293 6.650975 37 H 7.053862 4.629771 5.959654 5.384817 7.646225 38 H 3.704293 5.724645 5.156099 5.649570 3.172738 39 H 4.723207 7.343029 3.376873 7.483340 4.339570 40 H 5.104224 8.546822 2.165152 10.016714 6.404859 41 H 5.822752 9.490291 2.146821 9.898799 5.619300 42 H 1.080736 7.009625 5.209696 8.222025 3.157344 43 H 7.687290 1.079842 9.870387 2.952234 8.541919 44 H 3.143247 8.543547 6.314241 8.509143 1.081153 45 H 9.040852 2.737800 11.398052 2.167582 9.458961 46 H 7.373308 4.053387 8.911926 2.150086 7.029035 47 H 10.757153 5.080140 13.251015 3.414197 10.791296 48 H 9.418616 5.912397 11.202698 3.414756 8.755717 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751453 4.969821 6.850356 6.206425 7.053702 34 H 7.111152 6.530294 8.327095 7.835501 8.654847 35 H 6.278471 4.732864 7.223819 5.923421 7.078355 36 H 7.726439 6.404376 8.791223 7.649928 8.764959 37 H 6.548051 5.585585 7.652547 6.843499 7.788473 38 H 6.978013 5.294878 7.828810 6.367306 7.569195 39 H 8.874047 7.086661 9.762550 8.163975 9.453063 40 H 11.187055 10.279564 12.426382 11.612945 12.629382 41 H 11.281852 9.556420 12.219916 10.639976 11.934477 42 H 9.202236 8.531739 10.309929 9.714313 10.550339 43 H 2.925391 4.330671 4.264609 5.333170 5.312875 44 H 9.625792 8.149222 10.322748 8.955467 10.020534 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370987 3.258472 0.000000 34 H 10.015307 2.626678 1.778357 0.000000 35 H 8.323593 3.063800 4.285343 4.772423 0.000000 36 H 10.048722 2.501088 4.735473 4.551944 1.775492 37 H 9.102881 2.479090 4.868257 4.902488 1.773788 38 H 8.734736 4.050846 2.617917 3.475171 3.509056 39 H 10.603449 4.332200 4.555523 4.593098 3.573698 40 H 13.989382 4.506356 6.160431 4.656750 6.460753 41 H 13.082475 5.818781 6.625669 6.125803 5.584102 42 H 11.816746 4.953045 3.588876 2.556543 6.884705 43 H 6.650395 5.160837 4.728045 5.461427 5.941634 44 H 10.988771 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864845 5.947523 7.128827 6.743551 46 H 4.604688 5.593551 4.493765 6.030728 3.873521 47 H 2.681454 8.978769 7.732678 9.162540 8.243657 48 H 2.681888 8.068779 6.699111 8.357970 6.136598 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195153 4.736507 2.437528 0.000000 40 H 4.958320 6.157153 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798238 2.500073 4.304213 42 H 6.468421 7.229344 4.532606 5.381974 4.737899 43 H 6.825422 5.583465 6.725473 8.406027 9.388535 44 H 7.341774 8.396520 3.699605 4.735681 7.230589 45 H 8.036329 6.761504 7.502176 9.376749 11.223375 46 H 5.574414 4.970703 4.392887 6.073568 9.528894 47 H 9.776805 8.567551 8.855662 10.818041 13.326402 48 H 7.894962 7.254277 6.452385 8.137894 11.955060 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685632 0.000000 44 H 5.904996 4.173174 9.360457 0.000000 45 H 11.717498 9.243599 2.261381 10.099057 0.000000 46 H 8.541894 7.991259 4.803784 7.415901 4.302299 47 H 13.269030 11.115794 4.711872 11.241909 2.453859 48 H 10.584791 10.119072 6.354712 8.923385 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691312 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377601539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3177 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000576 -0.000002469 -0.000001922 2 9 0.000000333 -0.000002366 -0.000000636 3 9 -0.000000177 0.000000556 -0.000000129 4 8 -0.000000245 0.000001326 0.000000474 5 7 0.000000037 -0.000000773 0.000002387 6 7 0.000000150 0.000000097 -0.000001194 7 7 -0.000000790 -0.000000204 0.000003505 8 7 -0.000000619 -0.000000882 0.000004615 9 7 -0.000000397 0.000002918 -0.000000026 10 6 -0.000000047 -0.000000037 0.000000293 11 6 0.000000188 -0.000000323 -0.000001464 12 6 0.000000003 -0.000001008 0.000001175 13 6 -0.000000106 0.000000073 -0.000000142 14 6 0.000000189 0.000000825 -0.000002581 15 6 0.000000291 -0.000001168 -0.000001521 16 6 0.000000280 -0.000001046 -0.000000292 17 6 -0.000000183 0.000001417 0.000000427 18 6 0.000000431 -0.000000777 -0.000001164 19 6 0.000000133 -0.000000928 -0.000000327 20 6 -0.000000260 0.000001599 0.000000274 21 6 0.000000078 -0.000002483 0.000003401 22 6 0.000000503 -0.000002383 -0.000001800 23 6 0.000000086 0.000000447 -0.000000071 24 6 0.000000135 -0.000000008 -0.000001154 25 6 -0.000000241 -0.000000000 0.000004620 26 6 0.000000192 -0.000000703 -0.000001311 27 6 -0.000000140 0.000001412 -0.000000561 28 6 0.000000049 -0.000000025 -0.000000864 29 6 -0.000000380 0.000002174 -0.000000338 30 6 -0.000000147 0.000001507 -0.000000553 31 6 -0.000000112 0.000002324 -0.000000387 32 1 0.000000459 -0.000001318 -0.000001866 33 1 -0.000000047 -0.000001327 0.000001273 34 1 0.000000231 -0.000002372 0.000000770 35 1 0.000000028 0.000001825 -0.000002174 36 1 0.000000143 0.000001221 -0.000002567 37 1 0.000000354 0.000000578 -0.000003606 38 1 -0.000000306 0.000001263 0.000001601 39 1 -0.000000378 0.000002318 0.000000606 40 1 0.000000323 -0.000001853 -0.000000603 41 1 -0.000000438 0.000002637 0.000000502 42 1 -0.000000107 -0.000002919 0.000003222 43 1 0.000000651 -0.000003021 -0.000001967 44 1 -0.000000807 0.000000899 0.000005368 45 1 0.000000434 -0.000001830 -0.000001651 46 1 -0.000000173 0.000001959 -0.000000460 47 1 0.000000255 -0.000000476 -0.000001163 48 1 -0.000000429 0.000003324 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005368 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000073 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 114 DE= 1.36D-12 DEPred=-1.19D-11 R=-1.14D-01 Trust test=-1.14D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00094 0.00242 0.00332 0.00427 0.00528 Eigenvalues --- 0.00737 0.00973 0.01332 0.01449 0.01489 Eigenvalues --- 0.01745 0.01787 0.01891 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02121 0.02130 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02200 Eigenvalues --- 0.02207 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02579 0.02963 0.03769 0.04681 Eigenvalues --- 0.04766 0.04911 0.05403 0.05514 0.05623 Eigenvalues --- 0.05710 0.05845 0.05926 0.06594 0.07246 Eigenvalues --- 0.07986 0.08236 0.08348 0.09421 0.12606 Eigenvalues --- 0.13783 0.14999 0.15458 0.15974 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16018 0.16033 Eigenvalues --- 0.16075 0.16085 0.16115 0.16265 0.17063 Eigenvalues --- 0.18101 0.18811 0.19655 0.20472 0.21982 Eigenvalues --- 0.22429 0.22736 0.23034 0.23880 0.24013 Eigenvalues --- 0.24072 0.24418 0.24923 0.24952 0.25063 Eigenvalues --- 0.25186 0.25489 0.25766 0.25932 0.26290 Eigenvalues --- 0.26633 0.28498 0.28673 0.29429 0.30542 Eigenvalues --- 0.31468 0.31846 0.33016 0.34431 0.34497 Eigenvalues --- 0.34575 0.34695 0.34738 0.34850 0.35062 Eigenvalues --- 0.35255 0.35437 0.35471 0.35503 0.35537 Eigenvalues --- 0.35626 0.35678 0.35703 0.36036 0.36076 Eigenvalues --- 0.36248 0.40846 0.41356 0.41647 0.41918 Eigenvalues --- 0.41965 0.42881 0.44221 0.44673 0.45286 Eigenvalues --- 0.45722 0.46142 0.46449 0.46855 0.47149 Eigenvalues --- 0.47234 0.48246 0.49334 0.49492 0.50678 Eigenvalues --- 0.51173 0.52883 0.53798 0.55006 0.59441 Eigenvalues --- 0.61965 0.63993 1.25471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-7.02338700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.35134 0.64866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 0.00000 2.50779 R13 2.50875 0.00000 -0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 -0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 -0.00000 0.00000 -0.00000 1.55745 A2 1.87647 0.00000 -0.00000 0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 -0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 -0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 -0.00000 0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 -0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 -0.00000 0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 -0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 -0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 -0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 0.00000 2.14605 A28 2.10954 0.00000 -0.00000 0.00000 -0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 -0.00000 0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 0.00000 1.88977 A36 1.97862 -0.00000 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3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.542002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785103 2.573017 2 9 0 -3.575942 -1.125942 1.748587 3 9 0 -7.051388 -1.125031 -1.411077 4 8 0 -0.882149 0.266430 -1.285306 5 7 0 -2.115586 2.064146 0.705485 6 7 0 1.549894 -1.023392 0.242611 7 7 0 -1.794341 2.768363 -0.416017 8 7 0 -3.442145 3.817353 0.726036 9 7 0 8.661451 1.011325 -1.651977 10 6 0 -1.571929 -0.220250 -0.149370 11 6 0 -0.893979 -1.578998 0.258535 12 6 0 -1.436422 0.809750 1.008306 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817068 -2.549943 -0.934175 15 6 0 0.478252 -1.405637 0.870548 16 6 0 -3.986880 -0.904007 0.469167 17 6 0 -3.548266 -0.266495 -1.777160 18 6 0 2.663827 -0.995034 1.065037 19 6 0 -5.327198 -1.132318 0.191440 20 6 0 -4.886037 -0.481852 -2.108329 21 6 0 -3.098632 2.706289 1.366338 22 6 0 2.423531 -1.376954 2.363749 23 6 0 -5.753537 -0.911341 -1.112609 24 6 0 3.958283 -0.571921 0.500206 25 6 0 -2.620976 3.804827 -0.356663 26 6 0 5.141471 -0.594487 1.261474 27 6 0 4.024913 -0.131189 -0.833863 28 6 0 6.350357 -0.188803 0.714236 29 6 0 5.229238 0.276432 -1.392247 30 6 0 6.403531 0.251211 -0.620684 31 6 0 7.648658 0.670290 -1.189748 32 1 0 -1.535275 -2.019413 1.026516 33 1 0 -0.376969 1.023146 1.163570 34 1 0 -1.864323 0.423993 1.932563 35 1 0 -0.165980 -2.147819 -1.711260 36 1 0 -1.809390 -2.719941 -1.358765 37 1 0 -0.415365 -3.512148 -0.605486 38 1 0 -1.066908 1.224716 -1.353739 39 1 0 -2.850962 0.060735 -2.538581 40 1 0 -6.007418 -1.468674 0.964121 41 1 0 -5.253123 -0.322723 -3.115595 42 1 0 -3.519726 2.338885 2.291371 43 1 0 3.112714 -1.438321 3.192796 44 1 0 -2.623614 4.572567 -1.117885 45 1 0 5.124532 -0.935567 2.290747 46 1 0 3.116985 -0.112070 -1.424275 47 1 0 7.255044 -0.211864 1.311666 48 1 0 5.267159 0.615214 -2.421799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463825 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668653 4.289490 6.325463 0.000000 5 N 5.155656 3.660241 6.246025 2.952354 0.000000 6 N 2.575441 5.343471 8.759399 3.148493 4.814862 7 N 6.016610 4.798461 6.617039 2.801325 1.362676 8 N 7.243458 5.049721 6.482364 4.817481 2.198617 9 N 9.385264 12.879656 15.859236 9.579646 11.081994 10 C 3.912039 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743194 2.978669 6.412849 2.421378 1.458243 13 C 5.064397 2.381493 4.152692 2.433210 2.950442 14 C 3.921298 4.103216 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335278 16 C 5.267599 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278463 10.026637 4.437269 5.686005 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364019 4.155528 4.698410 21 C 6.043810 3.880713 6.165819 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190745 5.932503 23 C 7.535928 3.602001 1.348764 5.014717 5.039214 24 C 3.998642 7.657020 11.188020 5.226918 6.624415 25 C 7.160310 5.445780 6.711470 4.050450 2.100844 26 C 4.724800 8.747173 12.493591 6.596307 7.748699 27 C 4.999352 8.088979 11.135768 4.943800 6.700359 28 C 6.102536 10.023948 13.601479 7.517616 8.760596 29 C 6.319480 9.453184 12.360349 6.112331 7.844924 30 C 6.795676 10.348907 13.548195 7.315947 8.810267 31 C 8.223335 11.741036 14.810926 8.540896 10.043665 32 H 2.778626 2.341794 6.096661 3.316048 4.137061 33 H 3.341920 3.897981 7.469360 2.612435 2.077573 34 H 3.490574 2.316417 6.362786 3.368110 2.063723 35 H 4.398455 4.964133 6.967427 2.554003 5.232807 36 H 4.789698 3.913717 5.479509 3.127872 5.219423 37 H 3.803956 4.607048 7.098176 3.867518 5.975321 38 H 5.274534 4.630904 6.429510 0.978330 2.458612 39 H 6.525633 4.507063 4.507869 2.342911 3.883092 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950938 3.507535 6.178954 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238470 6.766765 44 H 8.093224 6.449543 7.221756 4.647961 3.142443 45 H 4.454132 8.719428 12.727624 7.093177 7.995663 46 H 4.932210 7.475980 10.218712 4.019409 6.054056 47 H 6.799630 10.878267 14.591819 8.554936 9.662110 48 H 7.142310 9.930971 12.481851 6.263167 8.147652 6 7 8 9 10 6 N 0.000000 7 N 5.098540 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674192 12.650130 0.000000 10 C 3.247224 3.008716 4.535006 10.416173 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586751 2.448054 3.626056 10.444366 1.555467 13 C 4.697321 3.474568 4.468205 11.870329 1.542534 14 C 3.052490 5.432120 7.084475 10.150872 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759618 12.967191 2.584977 17 C 5.535667 3.760230 4.791145 12.277040 2.560811 18 C 1.384932 6.019298 7.781831 6.883250 4.474003 19 C 6.878145 5.297678 5.323387 14.271499 3.879441 20 C 6.873238 4.794413 5.348047 13.637165 3.858662 21 C 6.064823 2.209483 1.327574 12.258984 3.632192 22 C 2.321093 6.534615 8.004317 7.793689 4.859776 23 C 7.428949 5.449834 5.575275 14.552644 4.346410 24 C 2.463842 6.714882 8.607152 5.409099 5.579325 25 C 6.408353 1.327067 1.358938 11.695070 4.164698 26 C 3.757854 7.888487 9.665894 4.843251 6.870246 27 C 2.842629 6.515037 8.589600 4.844805 5.639246 28 C 4.895244 8.738330 10.580290 3.518583 7.969279 29 C 4.230824 7.516209 9.603027 3.519604 6.931616 30 C 5.091923 8.578056 10.557858 2.596063 8.003272 31 C 6.489617 9.704164 11.686752 1.164350 9.321731 32 H 3.335391 5.007077 6.147705 10.969637 2.149660 33 H 2.957920 2.747693 4.170652 9.466810 2.167434 34 H 4.075260 3.319155 3.931936 11.134891 2.198860 35 H 2.833049 5.338357 7.228896 9.375887 2.851616 36 H 4.089923 5.568705 7.053261 11.119660 2.787020 37 H 3.282594 6.432907 8.040892 10.195369 3.518846 38 H 3.801312 1.947134 4.085215 9.735268 1.947685 39 H 5.317696 3.599025 5.011926 11.585566 2.724557 40 H 7.604724 6.132478 5.880424 15.105300 4.740463 41 H 7.619025 5.367096 5.931105 14.054795 4.728656 42 H 6.418986 3.239036 2.154567 12.872198 4.037363 43 H 3.364248 7.402629 8.756324 7.762800 5.882147 44 H 7.112235 2.106055 2.154156 11.845691 5.001516 45 H 4.120753 8.301594 9.921014 5.643160 7.162990 46 H 2.462679 5.782266 7.942695 5.661711 4.860350 47 H 5.860903 9.682872 11.445847 3.501050 8.947074 48 H 4.858206 7.650098 9.798701 3.502963 7.255002 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657461 1.400548 3.658442 4.951854 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851422 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638764 6.242209 4.770083 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591961 7.085294 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196919 6.730873 8.383482 6.644462 4.749358 27 C 5.242612 5.839960 7.099689 5.413429 4.136186 28 C 7.390582 7.856049 9.488041 7.724262 5.998894 29 C 6.607684 7.104794 8.370355 6.689996 5.524623 30 C 7.574717 8.026857 9.489833 7.751244 6.330706 31 C 8.951730 9.348239 10.790280 9.061112 7.743966 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762534 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806113 3.775411 39 H 3.787132 3.891319 2.134659 3.677836 4.985586 40 H 5.163069 5.107561 3.433475 5.631376 6.486651 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885250 3.971678 6.450515 5.658977 43 H 4.968226 5.524532 7.246711 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384854 6.909189 8.651818 6.950463 4.881172 46 H 4.590377 5.244113 6.256770 4.654052 3.728597 47 H 8.329748 8.756557 10.470771 8.698816 6.895258 48 H 7.068124 7.532693 8.616763 7.017768 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855400 4.591491 5.043051 22 C 6.701230 7.351368 1.374866 8.053109 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850348 1.474339 9.307499 9.221419 25 C 4.972002 4.410594 7.279358 5.656805 5.155041 26 C 9.167898 9.211537 2.517488 10.536948 10.579186 27 C 8.153770 7.632900 2.490905 9.461262 9.008454 28 C 10.364847 10.207636 3.789930 11.727268 11.589189 29 C 9.476029 8.802699 3.773090 10.767125 10.168901 30 C 10.511087 10.032134 4.287209 11.839919 11.410732 31 C 11.858169 11.251389 5.718907 13.173075 12.621007 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823938 4.176735 5.126413 35 H 4.571718 3.870863 4.128504 5.593717 5.021160 36 H 3.373487 3.036139 5.372131 4.159165 3.877711 37 H 4.551153 4.660703 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831332 7.131286 4.441387 5.401918 43 H 7.622853 8.392991 2.219315 8.962917 9.643484 44 H 5.862602 4.970528 7.982504 6.447434 5.625539 45 H 9.291769 9.602757 2.749721 10.662291 10.943912 46 H 7.394403 6.676373 2.679860 8.657694 8.040711 47 H 11.294677 11.236340 4.664059 12.665502 12.616461 48 H 9.813407 8.882832 4.639856 11.050940 10.217104 21 22 23 24 25 21 C 0.000000 22 C 6.939883 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829233 2.544865 9.850676 0.000000 25 C 2.098493 7.726483 5.711972 7.948384 0.000000 26 C 8.877242 3.035534 11.155172 1.407115 9.067962 27 C 7.977284 3.786962 9.813481 1.406565 7.738720 28 C 9.904049 4.421827 12.262286 2.431996 9.878296 29 C 9.103154 4.971236 11.050355 2.432367 8.668787 30 C 10.013329 5.234325 12.222430 2.813037 9.702558 31 C 11.233126 6.642327 13.495419 4.244750 10.769622 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878622 6.150667 4.666766 3.883867 34 H 2.655749 4.670655 5.116851 6.078341 4.152483 35 H 6.452473 4.889325 5.753959 4.937973 6.579964 36 H 6.207439 5.794683 4.346023 6.429294 6.650975 37 H 7.053862 4.629768 5.959651 5.384821 7.646225 38 H 3.704292 5.724645 5.156101 5.649563 3.172738 39 H 4.723208 7.343028 3.376873 7.483335 4.339572 40 H 5.104227 8.546828 2.165152 10.016715 6.404863 41 H 5.822755 9.490292 2.146821 9.898794 5.619304 42 H 1.080737 7.009636 5.209699 8.222024 3.157344 43 H 7.687299 1.079842 9.870391 2.952232 8.541924 44 H 3.143247 8.543550 6.314245 8.509134 1.081153 45 H 9.040910 2.737801 11.398060 2.167582 9.459017 46 H 7.373233 4.053385 8.911909 2.150086 7.028946 47 H 10.757193 5.080141 13.251020 3.414197 10.791335 48 H 9.418547 5.912396 11.202682 3.414756 8.755633 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751479 4.969788 6.850375 6.206395 7.053696 34 H 7.111175 6.530271 8.327112 7.835479 8.654844 35 H 6.278457 4.732885 7.223809 5.923440 7.078359 36 H 7.726427 6.404393 8.791215 7.649945 8.764963 37 H 6.548032 5.585617 7.652535 6.843529 7.788482 38 H 6.978023 5.294845 7.828817 6.367274 7.569183 39 H 8.874048 7.086646 9.762548 8.163959 9.453054 40 H 11.187062 10.279556 12.426387 11.612937 12.629380 41 H 11.281852 9.556408 12.219914 10.639963 11.934470 42 H 9.202266 8.531701 10.309951 9.714274 10.550330 43 H 2.925392 4.330668 4.264608 5.333167 5.312873 44 H 9.625817 8.149166 10.322765 8.955408 10.020513 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370980 3.258470 0.000000 34 H 10.015303 2.626676 1.778357 0.000000 35 H 8.323598 3.063800 4.285345 4.772423 0.000000 36 H 10.048727 2.501089 4.735473 4.551942 1.775492 37 H 9.102892 2.479090 4.868258 4.902487 1.773788 38 H 8.734722 4.050846 2.617917 3.475170 3.509057 39 H 10.603439 4.332201 4.555524 4.593097 3.573695 40 H 13.989379 4.506358 6.160430 4.656748 6.460750 41 H 13.082467 5.818783 6.625670 6.125802 5.584099 42 H 11.816734 4.953046 3.588875 2.556544 6.884706 43 H 6.650393 5.160837 4.728051 5.461438 5.941631 44 H 10.988745 7.016918 4.780256 5.205038 7.180226 45 H 4.589536 6.864840 5.947570 7.128870 6.743525 46 H 4.604688 5.593555 4.493704 6.030684 3.873564 47 H 2.681454 8.978767 7.732710 9.162569 8.243639 48 H 2.681888 8.068782 6.699064 8.357934 6.136629 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195151 4.736505 2.437530 0.000000 40 H 4.958317 6.157151 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500073 4.304213 42 H 6.468421 7.229345 4.532606 5.381975 4.737902 43 H 6.825421 5.583462 6.725472 8.406027 9.388542 44 H 7.341775 8.396520 3.699604 4.735683 7.230593 45 H 8.036305 6.761464 7.502201 9.376754 11.223388 46 H 5.574447 4.970759 4.392827 6.073544 9.528879 47 H 9.776789 8.567527 8.855677 10.818043 13.326412 48 H 7.894989 7.254323 6.452337 8.137873 11.955046 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685644 0.000000 44 H 5.905001 4.173174 9.360460 0.000000 45 H 11.717501 9.243659 2.261385 10.099113 0.000000 46 H 8.541877 7.991191 4.803780 7.415806 4.302299 47 H 13.269031 11.115836 4.711873 11.241948 2.453860 48 H 10.584773 10.119010 6.354708 8.923292 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378550967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3145 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1645 761. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000551 -0.000002697 -0.000001905 2 9 0.000000385 -0.000002369 -0.000000604 3 9 -0.000000058 0.000000571 -0.000000101 4 8 -0.000000217 0.000001224 0.000000516 5 7 -0.000000329 -0.000001003 0.000002767 6 7 0.000000103 -0.000000093 -0.000001173 7 7 -0.000000338 0.000000282 0.000003144 8 7 -0.000000355 -0.000001444 0.000004808 9 7 -0.000000456 0.000002883 -0.000000016 10 6 0.000000004 -0.000000083 0.000000030 11 6 0.000000246 -0.000000426 -0.000001461 12 6 0.000000074 -0.000001380 0.000001180 13 6 -0.000000025 0.000000112 0.000000037 14 6 0.000000200 0.000000886 -0.000002534 15 6 0.000000414 -0.000000850 -0.000001531 16 6 0.000000170 -0.000001049 -0.000000280 17 6 -0.000000222 0.000001431 0.000000317 18 6 0.000000191 -0.000000792 -0.000001467 19 6 0.000000180 -0.000000927 -0.000000341 20 6 -0.000000243 0.000001611 0.000000270 21 6 -0.000000283 -0.000001784 0.000003495 22 6 0.000000523 -0.000002242 -0.000001683 23 6 -0.000000074 0.000000416 -0.000000060 24 6 0.000000172 -0.000000033 -0.000001037 25 6 -0.000000577 0.000000058 0.000004549 26 6 0.000000254 -0.000000681 -0.000001270 27 6 -0.000000130 0.000001413 -0.000000643 28 6 0.000000092 0.000000049 -0.000000970 29 6 -0.000000255 0.000002174 -0.000000377 30 6 -0.000000192 0.000001482 -0.000000520 31 6 -0.000000099 0.000002339 -0.000000351 32 1 0.000000398 -0.000001319 -0.000001849 33 1 0.000000046 -0.000001303 0.000001256 34 1 0.000000199 -0.000002340 0.000000829 35 1 0.000000022 0.000001802 -0.000002174 36 1 0.000000159 0.000001209 -0.000002565 37 1 0.000000363 0.000000593 -0.000003619 38 1 -0.000000382 0.000001311 0.000001588 39 1 -0.000000377 0.000002344 0.000000571 40 1 0.000000321 -0.000001847 -0.000000624 41 1 -0.000000416 0.000002644 0.000000501 42 1 0.000000051 -0.000002923 0.000003040 43 1 0.000000656 -0.000003040 -0.000001864 44 1 -0.000000769 0.000000831 0.000005396 45 1 0.000000437 -0.000001783 -0.000001639 46 1 -0.000000204 0.000001916 -0.000000469 47 1 0.000000217 -0.000000447 -0.000001162 48 1 -0.000000430 0.000003278 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005396 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000033 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 115 DE= -5.68D-11 DEPred=-2.54D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00118 0.00240 0.00333 0.00362 0.00531 Eigenvalues --- 0.00738 0.00973 0.01331 0.01462 0.01495 Eigenvalues --- 0.01744 0.01799 0.01902 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02215 0.02229 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02566 0.02965 0.03769 0.04516 Eigenvalues --- 0.04796 0.04928 0.05380 0.05514 0.05610 Eigenvalues --- 0.05623 0.05844 0.05979 0.06592 0.07252 Eigenvalues --- 0.07972 0.08292 0.08348 0.09421 0.12635 Eigenvalues --- 0.13809 0.15018 0.15495 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16016 0.16033 Eigenvalues --- 0.16072 0.16086 0.16112 0.16269 0.17076 Eigenvalues --- 0.18110 0.18804 0.19645 0.20269 0.21989 Eigenvalues --- 0.22428 0.22740 0.23132 0.23889 0.24065 Eigenvalues --- 0.24118 0.24407 0.24914 0.24955 0.25040 Eigenvalues --- 0.25184 0.25486 0.25767 0.25936 0.26280 Eigenvalues --- 0.26681 0.28505 0.28687 0.29442 0.30647 Eigenvalues --- 0.31579 0.31849 0.33031 0.34430 0.34505 Eigenvalues --- 0.34580 0.34714 0.34737 0.34851 0.35064 Eigenvalues --- 0.35261 0.35437 0.35490 0.35512 0.35537 Eigenvalues --- 0.35624 0.35673 0.35704 0.36030 0.36094 Eigenvalues --- 0.36233 0.40933 0.41488 0.41620 0.41876 Eigenvalues --- 0.41949 0.42847 0.44193 0.44690 0.45299 Eigenvalues --- 0.45727 0.46148 0.46485 0.46846 0.47158 Eigenvalues --- 0.47238 0.48184 0.49407 0.49494 0.51092 Eigenvalues --- 0.51549 0.52978 0.53749 0.55029 0.59547 Eigenvalues --- 0.62153 0.64115 1.25658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.38840481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.66569 0.33431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 0.00000 2.05812 R24 2.64261 0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 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3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.799251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785103 2.573014 2 9 0 -3.575942 -1.125946 1.748585 3 9 0 -7.051388 -1.125029 -1.411079 4 8 0 -0.882150 0.266434 -1.285305 5 7 0 -2.115587 2.064145 0.705489 6 7 0 1.549895 -1.023392 0.242609 7 7 0 -1.794343 2.768365 -0.416011 8 7 0 -3.442148 3.817351 0.726044 9 7 0 8.661454 1.011318 -1.651978 10 6 0 -1.571929 -0.220248 -0.149370 11 6 0 -0.893978 -1.578998 0.258532 12 6 0 -1.436422 0.809749 1.008308 13 6 0 -3.058004 -0.467620 -0.480733 14 6 0 -0.817067 -2.549940 -0.934180 15 6 0 0.478253 -1.405637 0.870545 16 6 0 -3.986880 -0.904008 0.469166 17 6 0 -3.548267 -0.266492 -1.777161 18 6 0 2.663827 -0.995033 1.065036 19 6 0 -5.327197 -1.132319 0.191438 20 6 0 -4.886037 -0.481848 -2.108329 21 6 0 -3.098634 2.706286 1.366344 22 6 0 2.423530 -1.376953 2.363748 23 6 0 -5.753537 -0.911340 -1.112610 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620980 3.804828 -0.356655 26 6 0 5.141468 -0.594469 1.261479 27 6 0 4.024917 -0.131208 -0.833870 28 6 0 6.350354 -0.188787 0.714241 29 6 0 5.229243 0.276411 -1.392254 30 6 0 6.403532 0.251207 -0.620685 31 6 0 7.648661 0.670285 -1.189749 32 1 0 -1.535275 -2.019414 1.026512 33 1 0 -0.376970 1.023146 1.163572 34 1 0 -1.864323 0.423990 1.932564 35 1 0 -0.165979 -2.147814 -1.711263 36 1 0 -1.809389 -2.719937 -1.358770 37 1 0 -0.415364 -3.512146 -0.605492 38 1 0 -1.066909 1.224719 -1.353736 39 1 0 -2.850962 0.060740 -2.538581 40 1 0 -6.007417 -1.468677 0.964119 41 1 0 -5.253124 -0.322718 -3.115595 42 1 0 -3.519727 2.338881 2.291376 43 1 0 3.112714 -1.438322 3.192794 44 1 0 -2.623618 4.572570 -1.117876 45 1 0 5.124525 -0.935532 2.290758 46 1 0 3.116993 -0.112102 -1.424286 47 1 0 7.255038 -0.211834 1.311676 48 1 0 5.267168 0.615178 -2.421811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668652 4.289490 6.325463 0.000000 5 N 5.155653 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343471 8.759399 3.148494 4.814863 7 N 6.016609 4.798461 6.617038 2.801326 1.362676 8 N 7.243455 5.049720 6.482363 4.817482 2.198617 9 N 9.385264 12.879658 15.859238 9.579649 11.082000 10 C 3.912037 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743192 2.978669 6.412849 2.421378 1.458243 13 C 5.064396 2.381493 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267598 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278463 10.026637 4.437269 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364019 4.155528 4.698409 21 C 6.043807 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190744 5.932501 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657020 11.188020 5.226919 6.624417 25 C 7.160308 5.445780 6.711469 4.050451 2.100844 26 C 4.724799 8.747170 12.493590 6.596305 7.748691 27 C 4.999352 8.088983 11.135771 4.943806 6.700373 28 C 6.102536 10.023946 13.601479 7.517614 8.760591 29 C 6.319481 9.453188 12.360351 6.112337 7.844938 30 C 6.795676 10.348908 13.548196 7.315949 8.810272 31 C 8.223336 11.741038 14.810927 8.540899 10.043671 32 H 2.778626 2.341794 6.096661 3.316048 4.137061 33 H 3.341917 3.897981 7.469360 2.612435 2.077573 34 H 3.490572 2.316417 6.362786 3.368110 2.063723 35 H 4.398456 4.964133 6.967428 2.554004 5.232807 36 H 4.789699 3.913716 5.479509 3.127872 5.219423 37 H 3.803957 4.607047 7.098176 3.867519 5.975321 38 H 5.274533 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883092 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950935 3.507535 6.178954 4.903519 2.135913 43 H 2.456338 6.849922 11.162560 6.238469 6.766764 44 H 8.093222 6.449542 7.221755 4.647962 3.142443 45 H 4.454132 8.719423 12.727622 7.093172 7.995647 46 H 4.932210 7.475986 10.218716 4.019421 6.054081 47 H 6.799630 10.878264 14.591818 8.554933 9.662100 48 H 7.142310 9.930977 12.481855 6.263176 8.147674 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674199 12.650138 0.000000 10 C 3.247225 3.008716 4.535006 10.416176 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586752 2.448054 3.626055 10.444370 1.555467 13 C 4.697322 3.474568 4.468205 11.870331 1.542534 14 C 3.052489 5.432120 7.084475 10.150870 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759617 12.967193 2.584976 17 C 5.535668 3.760230 4.791145 12.277042 2.560811 18 C 1.384932 6.019298 7.781831 6.883251 4.474003 19 C 6.878145 5.297677 5.323387 14.271501 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064824 2.209483 1.327574 12.258991 3.632192 22 C 2.321093 6.534614 8.004315 7.793689 4.859776 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714885 8.607154 5.409099 5.579326 25 C 6.408355 1.327067 1.358938 11.695079 4.164698 26 C 3.757855 7.888480 9.665885 4.843252 6.870243 27 C 2.842628 6.515054 8.589617 4.844805 5.639252 28 C 4.895244 8.738325 10.580283 3.518583 7.969278 29 C 4.230824 7.516226 9.603045 3.519605 6.931621 30 C 5.091923 8.578062 10.557864 2.596063 8.003274 31 C 6.489618 9.704171 11.686759 1.164350 9.321733 32 H 3.335391 5.007077 6.147705 10.969637 2.149660 33 H 2.957921 2.747693 4.170651 9.466814 2.167434 34 H 4.075260 3.319155 3.931936 11.134895 2.198860 35 H 2.833049 5.338358 7.228897 9.375885 2.851616 36 H 4.089923 5.568705 7.053261 11.119658 2.787020 37 H 3.282593 6.432908 8.040892 10.195366 3.518846 38 H 3.801313 1.947134 4.085216 9.735273 1.947685 39 H 5.317697 3.599024 5.011926 11.585568 2.724557 40 H 7.604724 6.132477 5.880424 15.105302 4.740463 41 H 7.619025 5.367095 5.931104 14.054797 4.728656 42 H 6.418987 3.239036 2.154567 12.872204 4.037363 43 H 3.364248 7.402628 8.756322 7.762801 5.882146 44 H 7.112237 2.106055 2.154156 11.845701 5.001516 45 H 4.120754 8.301578 9.920994 5.643160 7.162985 46 H 2.462678 5.782295 7.942724 5.661711 4.860360 47 H 5.860904 9.682861 11.445833 3.501050 8.947071 48 H 4.858206 7.650123 9.798729 3.502963 7.255010 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657460 1.400548 3.658442 4.951854 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851422 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944836 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638763 6.242209 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591962 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730867 8.383480 6.644466 4.749358 27 C 5.242611 5.839970 7.099694 5.413423 4.136186 28 C 7.390583 7.856045 9.488040 7.724265 5.998894 29 C 6.607683 7.104805 8.370359 6.689990 5.524623 30 C 7.574717 8.026860 9.489835 7.751243 6.330706 31 C 8.951730 9.348243 10.790282 9.061110 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787132 3.891319 2.134659 3.677836 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486651 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885249 3.971678 6.450515 5.658976 43 H 4.968225 5.524531 7.246711 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022420 45 H 6.384855 6.909176 8.651813 6.950472 4.881173 46 H 4.590376 5.244132 6.256778 4.654040 3.728597 47 H 8.329749 8.756549 10.470768 8.698822 6.895258 48 H 7.068123 7.532708 8.616769 7.017759 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349850 6.855400 4.591491 5.043051 22 C 6.701230 7.351368 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850349 1.474339 9.307499 9.221419 25 C 4.972002 4.410594 7.279358 5.656804 5.155040 26 C 9.167896 9.211536 2.517488 10.536946 10.579185 27 C 8.153774 7.632903 2.490905 9.461265 9.008458 28 C 10.364845 10.207635 3.789930 11.727267 11.589188 29 C 9.476033 8.802703 3.773090 10.767128 10.168905 30 C 10.511088 10.032136 4.287209 11.839920 11.410733 31 C 11.858171 11.251390 5.718908 13.173077 12.621008 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823938 4.176735 5.126414 35 H 4.571718 3.870863 4.128504 5.593717 5.021160 36 H 3.373487 3.036139 5.372132 4.159165 3.877711 37 H 4.551153 4.660703 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969523 5.108155 4.250591 39 H 3.356723 1.083086 6.671853 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831332 7.131286 4.441387 5.401918 43 H 7.622852 8.392991 2.219315 8.962917 9.643483 44 H 5.862601 4.970528 7.982505 6.447433 5.625538 45 H 9.291765 9.602754 2.749721 10.662287 10.943909 46 H 7.394409 6.676379 2.679860 8.657699 8.040716 47 H 11.294674 11.236338 4.664059 12.665500 12.616460 48 H 9.813413 8.882837 4.639856 11.050945 10.217109 21 22 23 24 25 21 C 0.000000 22 C 6.939881 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829235 2.544865 9.850677 0.000000 25 C 2.098493 7.726482 5.711972 7.948386 0.000000 26 C 8.877233 3.035534 11.155171 1.407115 9.067953 27 C 7.977299 3.786962 9.813484 1.406565 7.738738 28 C 9.904043 4.421827 12.262285 2.431996 9.878290 29 C 9.103169 4.971236 11.050358 2.432367 8.668805 30 C 10.013334 5.234325 12.222432 2.813037 9.702564 31 C 11.233132 6.642327 13.495421 4.244750 10.769630 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878621 6.150667 4.666767 3.883867 34 H 2.655749 4.670653 5.116852 6.078342 4.152483 35 H 6.452473 4.889325 5.753959 4.937973 6.579965 36 H 6.207439 5.794683 4.346023 6.429293 6.650975 37 H 7.053862 4.629769 5.959651 5.384820 7.646225 38 H 3.704292 5.724644 5.156100 5.649564 3.172738 39 H 4.723208 7.343028 3.376873 7.483335 4.339572 40 H 5.104226 8.546827 2.165152 10.016715 6.404862 41 H 5.822755 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009634 5.209699 8.222026 3.157344 43 H 7.687297 1.079842 9.870390 2.952233 8.541923 44 H 3.143247 8.543549 6.314244 8.509137 1.081153 45 H 9.040892 2.737801 11.398058 2.167582 9.458998 46 H 7.373259 4.053386 8.911914 2.150086 7.028976 47 H 10.757181 5.080141 13.251019 3.414197 10.791322 48 H 9.418571 5.912396 11.202687 3.414756 8.755661 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831147 6.159714 8.101349 7.541880 8.419836 33 H 5.751472 4.969801 6.850370 6.206407 7.053699 34 H 7.111169 6.530280 8.327108 7.835488 8.654846 35 H 6.278462 4.732878 7.223812 5.923434 7.078358 36 H 7.726431 6.404387 8.791218 7.649940 8.764962 37 H 6.548039 5.585607 7.652539 6.843519 7.788479 38 H 6.978019 5.294855 7.828814 6.367284 7.569186 39 H 8.874046 7.086650 9.762548 8.163963 9.453056 40 H 11.187060 10.279559 12.426386 11.612940 12.629382 41 H 11.281852 9.556411 12.219914 10.639966 11.934471 42 H 9.202257 8.531715 10.309945 9.714288 10.550335 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625809 8.149185 10.322759 8.955428 10.020520 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370984 3.258470 0.000000 34 H 10.015306 2.626676 1.778357 0.000000 35 H 8.323597 3.063800 4.285345 4.772423 0.000000 36 H 10.048726 2.501089 4.735473 4.551942 1.775492 37 H 9.102889 2.479090 4.868258 4.902487 1.773788 38 H 8.734726 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332201 4.555524 4.593097 3.573695 40 H 13.989381 4.506358 6.160430 4.656749 6.460750 41 H 13.082469 5.818783 6.625670 6.125802 5.584099 42 H 11.816740 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728050 5.461436 5.941632 44 H 10.988754 7.016918 4.780256 5.205038 7.180227 45 H 4.589536 6.864842 5.947555 7.128857 6.743533 46 H 4.604688 5.593554 4.493726 6.030700 3.873550 47 H 2.681454 8.978768 7.732701 9.162561 8.243645 48 H 2.681888 8.068781 6.699082 8.357948 6.136619 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958317 6.157150 6.085677 4.956938 0.000000 41 H 4.548890 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737902 43 H 6.825421 5.583463 6.725472 8.406026 9.388541 44 H 7.341775 8.396520 3.699605 4.735683 7.230592 45 H 8.036313 6.761478 7.502192 9.376751 11.223384 46 H 5.574436 4.970741 4.392847 6.073550 9.528884 47 H 9.776795 8.567536 8.855671 10.818041 13.326409 48 H 7.894980 7.254308 6.452352 8.137879 11.955051 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685641 0.000000 44 H 5.905000 4.173174 9.360460 0.000000 45 H 11.717499 9.243640 2.261383 10.099094 0.000000 46 H 8.541881 7.991215 4.803781 7.415838 4.302299 47 H 13.269030 11.115823 4.711872 11.241935 2.453860 48 H 10.584778 10.119032 6.354709 8.923323 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377719520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2238 2085. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2549 2094. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000593 -0.000002682 -0.000001923 2 9 0.000000394 -0.000002371 -0.000000580 3 9 -0.000000035 0.000000575 -0.000000094 4 8 -0.000000222 0.000001243 0.000000496 5 7 -0.000000130 -0.000001151 0.000002635 6 7 0.000000189 -0.000000070 -0.000001223 7 7 -0.000000413 0.000000217 0.000003297 8 7 -0.000000344 -0.000001263 0.000004621 9 7 -0.000000337 0.000002926 -0.000000071 10 6 0.000000028 -0.000000060 0.000000099 11 6 0.000000235 -0.000000407 -0.000001470 12 6 0.000000030 -0.000001303 0.000001169 13 6 0.000000011 0.000000107 0.000000046 14 6 0.000000197 0.000000879 -0.000002531 15 6 0.000000283 -0.000000889 -0.000001476 16 6 0.000000125 -0.000001062 -0.000000279 17 6 -0.000000271 0.000001432 0.000000265 18 6 0.000000279 -0.000000806 -0.000001341 19 6 0.000000155 -0.000000921 -0.000000382 20 6 -0.000000267 0.000001597 0.000000302 21 6 -0.000000227 -0.000001791 0.000003428 22 6 0.000000510 -0.000002233 -0.000001739 23 6 -0.000000039 0.000000423 -0.000000066 24 6 0.000000125 -0.000000023 -0.000001101 25 6 -0.000000671 0.000000062 0.000004663 26 6 0.000000259 -0.000000686 -0.000001284 27 6 -0.000000097 0.000001419 -0.000000609 28 6 0.000000133 0.000000078 -0.000001056 29 6 -0.000000209 0.000002175 -0.000000319 30 6 -0.000000105 0.000001513 -0.000000562 31 6 -0.000000406 0.000002233 -0.000000209 32 1 0.000000399 -0.000001325 -0.000001849 33 1 0.000000030 -0.000001313 0.000001255 34 1 0.000000203 -0.000002344 0.000000832 35 1 0.000000031 0.000001808 -0.000002188 36 1 0.000000150 0.000001207 -0.000002568 37 1 0.000000368 0.000000583 -0.000003617 38 1 -0.000000371 0.000001311 0.000001574 39 1 -0.000000371 0.000002342 0.000000573 40 1 0.000000328 -0.000001845 -0.000000623 41 1 -0.000000408 0.000002641 0.000000511 42 1 0.000000002 -0.000002961 0.000003141 43 1 0.000000633 -0.000003034 -0.000001898 44 1 -0.000000767 0.000000816 0.000005406 45 1 0.000000443 -0.000001805 -0.000001636 46 1 -0.000000197 0.000001934 -0.000000465 47 1 0.000000196 -0.000000468 -0.000001170 48 1 -0.000000441 0.000003289 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005406 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000016 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 116 DE= 1.68D-11 DEPred=-4.80D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00108 0.00241 0.00335 0.00393 0.00529 Eigenvalues --- 0.00738 0.00973 0.01331 0.01459 0.01493 Eigenvalues --- 0.01745 0.01794 0.01900 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02212 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02573 0.02965 0.03769 0.04648 Eigenvalues --- 0.04796 0.04920 0.05397 0.05514 0.05622 Eigenvalues --- 0.05666 0.05847 0.05961 0.06593 0.07246 Eigenvalues --- 0.07988 0.08279 0.08348 0.09422 0.12637 Eigenvalues --- 0.13822 0.15020 0.15511 0.15974 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16017 0.16033 Eigenvalues --- 0.16072 0.16087 0.16114 0.16268 0.17075 Eigenvalues --- 0.18104 0.18825 0.19668 0.20362 0.21990 Eigenvalues --- 0.22428 0.22740 0.23100 0.23887 0.24064 Eigenvalues --- 0.24079 0.24412 0.24925 0.24954 0.25058 Eigenvalues --- 0.25182 0.25487 0.25767 0.25934 0.26289 Eigenvalues --- 0.26660 0.28504 0.28704 0.29500 0.30623 Eigenvalues --- 0.31554 0.31849 0.33024 0.34431 0.34516 Eigenvalues --- 0.34581 0.34712 0.34738 0.34856 0.35064 Eigenvalues --- 0.35260 0.35437 0.35487 0.35508 0.35537 Eigenvalues --- 0.35625 0.35674 0.35704 0.36040 0.36087 Eigenvalues --- 0.36237 0.40894 0.41457 0.41674 0.41864 Eigenvalues --- 0.41944 0.42870 0.44211 0.44767 0.45330 Eigenvalues --- 0.45711 0.46148 0.46496 0.46851 0.47162 Eigenvalues --- 0.47233 0.48211 0.49411 0.49513 0.51044 Eigenvalues --- 0.51363 0.52938 0.53758 0.55009 0.59465 Eigenvalues --- 0.62065 0.64081 1.25557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.65503372D-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= 1.08003436D-03 Skip linear search -- no minimum in search direction. 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 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 -0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 -0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12175 -0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 1.10063 -0.00000 0.00000 -0.00000 -0.00000 1.10063 D12 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D13 2.12956 -0.00000 0.00000 -0.00000 -0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 -0.00000 -0.00000 -2.06334 D15 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D16 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D19 0.02357 -0.00000 0.00000 -0.00000 -0.00000 0.02357 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00500 0.00000 0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 0.00000 0.00000 0.00000 0.00000 -3.13435 D24 0.00611 0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D26 0.00625 -0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 -0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 0.00000 0.00000 -0.00000 -0.00000 -0.92236 D31 1.25291 -0.00000 0.00000 -0.00000 -0.00000 1.25291 D32 -2.98310 0.00000 0.00000 -0.00000 -0.00000 -2.98310 D33 -2.99005 -0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 0.00000 -0.00000 -0.00000 1.23240 D36 1.17194 0.00000 0.00000 -0.00000 -0.00000 1.17194 D37 -2.93597 -0.00000 0.00000 -0.00000 -0.00000 -2.93598 D38 -0.88880 0.00000 0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 -0.00000 0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03654 -0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D43 1.11043 -0.00000 0.00000 -0.00000 -0.00000 1.11043 D44 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 -0.00000 0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 0.00000 0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 -0.00000 0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 0.00000 0.00000 0.00000 0.00000 -3.10015 D49 0.04647 0.00000 0.00000 0.00000 0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08110 -0.00000 0.00000 0.00000 0.00000 -1.08109 D58 3.09719 -0.00000 0.00000 0.00000 0.00000 3.09719 D59 1.01030 -0.00000 0.00000 0.00000 0.00000 1.01030 D60 -3.12105 0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96328 0.00000 0.00000 0.00000 0.00000 1.96328 D64 -1.21808 0.00000 0.00000 0.00000 0.00000 -1.21808 D65 -2.13020 0.00000 0.00000 0.00000 0.00000 -2.13020 D66 0.97163 0.00000 0.00000 0.00000 0.00000 0.97163 D67 -0.07371 0.00000 0.00000 0.00000 0.00000 -0.07371 D68 3.02812 0.00000 0.00000 0.00000 0.00000 3.02812 D69 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D70 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D71 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D72 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D74 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12971 -0.00000 0.00000 -0.00000 -0.00000 -3.12971 D77 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 0.00000 0.00000 0.00291 D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D83 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D87 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07696 0.00000 0.00000 0.00001 0.00001 -3.07695 D90 0.06528 0.00000 0.00000 0.00001 0.00001 0.06529 D91 0.06717 0.00000 0.00000 0.00001 0.00001 0.06718 D92 -3.07377 0.00000 0.00000 0.00001 0.00001 -3.07376 D93 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D103 0.00268 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? 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=-5.359360D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785102 2.573017 2 9 0 -3.575943 -1.125943 1.748587 3 9 0 -7.051387 -1.125030 -1.411079 4 8 0 -0.882149 0.266431 -1.285305 5 7 0 -2.115586 2.064146 0.705486 6 7 0 1.549895 -1.023392 0.242611 7 7 0 -1.794341 2.768364 -0.416015 8 7 0 -3.442146 3.817353 0.726038 9 7 0 8.661452 1.011323 -1.651978 10 6 0 -1.571929 -0.220249 -0.149370 11 6 0 -0.893979 -1.578998 0.258535 12 6 0 -1.436422 0.809750 1.008307 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817068 -2.549942 -0.934176 15 6 0 0.478253 -1.405637 0.870547 16 6 0 -3.986880 -0.904008 0.469167 17 6 0 -3.548266 -0.266495 -1.777161 18 6 0 2.663827 -0.995034 1.065037 19 6 0 -5.327198 -1.132318 0.191438 20 6 0 -4.886036 -0.481851 -2.108330 21 6 0 -3.098633 2.706288 1.366339 22 6 0 2.423531 -1.376953 2.363749 23 6 0 -5.753536 -0.911341 -1.112610 24 6 0 3.958283 -0.571921 0.500206 25 6 0 -2.620977 3.804827 -0.356661 26 6 0 5.141471 -0.594484 1.261474 27 6 0 4.024914 -0.131193 -0.833865 28 6 0 6.350357 -0.188801 0.714237 29 6 0 5.229239 0.276428 -1.392249 30 6 0 6.403531 0.251210 -0.620684 31 6 0 7.648659 0.670289 -1.189749 32 1 0 -1.535275 -2.019413 1.026516 33 1 0 -0.376970 1.023146 1.163571 34 1 0 -1.864323 0.423992 1.932563 35 1 0 -0.165980 -2.147818 -1.711260 36 1 0 -1.809390 -2.719940 -1.358766 37 1 0 -0.415365 -3.512148 -0.605487 38 1 0 -1.066908 1.224716 -1.353738 39 1 0 -2.850961 0.060736 -2.538581 40 1 0 -6.007418 -1.468675 0.964119 41 1 0 -5.253123 -0.322722 -3.115596 42 1 0 -3.519727 2.338884 2.291372 43 1 0 3.112714 -1.438320 3.192796 44 1 0 -2.623615 4.572568 -1.117883 45 1 0 5.124531 -0.935560 2.290749 46 1 0 3.116987 -0.112076 -1.424277 47 1 0 7.255043 -0.211859 1.311667 48 1 0 5.267161 0.615207 -2.421802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463825 0.000000 3 F 8.794691 4.697042 0.000000 4 O 4.668652 4.289491 6.325463 0.000000 5 N 5.155655 3.660241 6.246025 2.952354 0.000000 6 N 2.575441 5.343472 8.759399 3.148493 4.814862 7 N 6.016610 4.798461 6.617039 2.801326 1.362676 8 N 7.243457 5.049721 6.482363 4.817482 2.198617 9 N 9.385264 12.879657 15.859236 9.579647 11.081996 10 C 3.912038 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743193 2.978669 6.412850 2.421378 1.458244 13 C 5.064397 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103216 6.412842 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267599 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694319 18 C 2.553012 6.278464 10.026637 4.437268 5.686005 19 C 6.570212 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043809 3.880713 6.165819 4.230475 1.347388 22 C 1.724365 6.036151 10.202297 5.190744 5.932502 23 C 7.535928 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657020 11.188020 5.226918 6.624416 25 C 7.160309 5.445780 6.711470 4.050451 2.100844 26 C 4.724800 8.747173 12.493591 6.596306 7.748698 27 C 4.999352 8.088980 11.135768 4.943801 6.700362 28 C 6.102536 10.023948 13.601479 7.517615 8.760596 29 C 6.319480 9.453186 12.360349 6.112332 7.844928 30 C 6.795676 10.348908 13.548195 7.315947 8.810268 31 C 8.223335 11.741037 14.810926 8.540896 10.043667 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341918 3.897981 7.469360 2.612435 2.077573 34 H 3.490574 2.316417 6.362786 3.368110 2.063723 35 H 4.398456 4.964133 6.967427 2.554004 5.232807 36 H 4.789699 3.913716 5.479508 3.127872 5.219422 37 H 3.803956 4.607048 7.098176 3.867519 5.975321 38 H 5.274533 4.630904 6.429510 0.978330 2.458612 39 H 6.525633 4.507063 4.507869 2.342911 3.883092 40 H 6.964484 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490168 42 H 5.950938 3.507535 6.178954 4.903519 2.135913 43 H 2.456338 6.849924 11.162561 6.238469 6.766765 44 H 8.093223 6.449543 7.221756 4.647962 3.142443 45 H 4.454132 8.719428 12.727624 7.093176 7.995661 46 H 4.932210 7.475981 10.218712 4.019411 6.054061 47 H 6.799630 10.878268 14.591819 8.554935 9.662109 48 H 7.142310 9.930973 12.481851 6.263168 8.147657 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674194 12.650132 0.000000 10 C 3.247225 3.008717 4.535006 10.416174 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586752 2.448054 3.626056 10.444367 1.555467 13 C 4.697322 3.474569 4.468205 11.870329 1.542534 14 C 3.052490 5.432120 7.084475 10.150871 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367732 4.759618 12.967191 2.584977 17 C 5.535667 3.760230 4.791145 12.277039 2.560811 18 C 1.384932 6.019298 7.781831 6.883250 4.474003 19 C 6.878145 5.297678 5.323387 14.271499 3.879441 20 C 6.873238 4.794413 5.348047 13.637165 3.858662 21 C 6.064824 2.209483 1.327574 12.258986 3.632192 22 C 2.321093 6.534614 8.004316 7.793688 4.859776 23 C 7.428949 5.449834 5.575275 14.552644 4.346410 24 C 2.463842 6.714883 8.607153 5.409099 5.579325 25 C 6.408354 1.327067 1.358938 11.695072 4.164699 26 C 3.757854 7.888486 9.665893 4.843251 6.870245 27 C 2.842629 6.515041 8.589604 4.844805 5.639247 28 C 4.895244 8.738329 10.580289 3.518583 7.969279 29 C 4.230824 7.516213 9.603031 3.519604 6.931617 30 C 5.091923 8.578057 10.557860 2.596063 8.003272 31 C 6.489617 9.704166 11.686754 1.164350 9.321732 32 H 3.335391 5.007077 6.147705 10.969637 2.149660 33 H 2.957920 2.747693 4.170651 9.466811 2.167434 34 H 4.075260 3.319155 3.931936 11.134892 2.198860 35 H 2.833049 5.338358 7.228896 9.375886 2.851616 36 H 4.089923 5.568706 7.053261 11.119659 2.787020 37 H 3.282594 6.432908 8.040892 10.195369 3.518846 38 H 3.801312 1.947134 4.085216 9.735269 1.947684 39 H 5.317696 3.599025 5.011926 11.585565 2.724557 40 H 7.604724 6.132478 5.880424 15.105300 4.740463 41 H 7.619024 5.367096 5.931105 14.054794 4.728656 42 H 6.418987 3.239036 2.154567 12.872200 4.037363 43 H 3.364248 7.402628 8.756323 7.762800 5.882146 44 H 7.112236 2.106055 2.154156 11.845694 5.001516 45 H 4.120753 8.301591 9.921011 5.643160 7.162989 46 H 2.462679 5.782272 7.942701 5.661711 4.860352 47 H 5.860903 9.682870 11.445845 3.501050 8.947074 48 H 4.858206 7.650103 9.798707 3.502963 7.255004 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837471 4.511114 17 C 3.593322 3.657461 1.400548 3.658442 4.951854 18 C 3.694515 4.480235 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859829 5.851423 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638764 6.242209 4.770083 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591961 7.085294 5.364140 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196919 6.730873 8.383481 6.644463 4.749358 27 C 5.242612 5.839962 7.099690 5.413428 4.136186 28 C 7.390582 7.856049 9.488041 7.724262 5.998894 29 C 6.607684 7.104797 8.370356 6.689995 5.524623 30 C 7.574717 8.026858 9.489833 7.751244 6.330706 31 C 8.951730 9.348240 10.790281 9.061111 7.743966 32 H 1.093170 2.830948 2.645478 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563855 1.090633 2.762534 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891319 2.134659 3.677836 4.985586 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968226 5.524532 7.246711 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384854 6.909187 8.651817 6.950465 4.881172 46 H 4.590377 5.244117 6.256772 4.654050 3.728597 47 H 8.329749 8.756556 10.470770 8.698817 6.895258 48 H 7.068124 7.532697 8.616764 7.017766 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855400 4.591491 5.043051 22 C 6.701231 7.351368 1.374866 8.053110 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952161 7.850348 1.474339 9.307499 9.221419 25 C 4.972002 4.410595 7.279358 5.656805 5.155041 26 C 9.167898 9.211537 2.517488 10.536948 10.579186 27 C 8.153771 7.632900 2.490905 9.461262 9.008454 28 C 10.364847 10.207636 3.789930 11.727268 11.589188 29 C 9.476030 8.802699 3.773090 10.767125 10.168901 30 C 10.511087 10.032134 4.287209 11.839919 11.410732 31 C 11.858169 11.251388 5.718907 13.173076 12.621006 32 H 2.750479 3.871105 4.322418 3.982834 4.839313 33 H 4.150611 4.513114 3.650918 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126414 35 H 4.571718 3.870863 4.128504 5.593717 5.021160 36 H 3.373487 3.036139 5.372131 4.159164 3.877711 37 H 4.551153 4.660703 4.313693 5.515866 5.606080 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978184 3.405497 1.083817 42 H 3.749001 4.831332 7.131287 4.441386 5.401918 43 H 7.622853 8.392991 2.219315 8.962918 9.643484 44 H 5.862602 4.970529 7.982504 6.447434 5.625539 45 H 9.291769 9.602757 2.749721 10.662291 10.943911 46 H 7.394404 6.676374 2.679860 8.657695 8.040711 47 H 11.294677 11.236340 4.664059 12.665502 12.616461 48 H 9.813408 8.882832 4.639856 11.050941 10.217104 21 22 23 24 25 21 C 0.000000 22 C 6.939883 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829234 2.544865 9.850676 0.000000 25 C 2.098493 7.726483 5.711972 7.948384 0.000000 26 C 8.877241 3.035534 11.155172 1.407115 9.067960 27 C 7.977287 3.786962 9.813481 1.406565 7.738724 28 C 9.904049 4.421827 12.262286 2.431996 9.878295 29 C 9.103158 4.971236 11.050355 2.432367 8.668791 30 C 10.013331 5.234325 12.222430 2.813037 9.702559 31 C 11.233128 6.642327 13.495419 4.244750 10.769624 32 H 4.989170 4.227658 4.857716 5.705385 6.083889 33 H 3.206483 3.878621 6.150667 4.666767 3.883867 34 H 2.655749 4.670655 5.116852 6.078342 4.152483 35 H 6.452473 4.889325 5.753959 4.937973 6.579965 36 H 6.207439 5.794683 4.346023 6.429294 6.650976 37 H 7.053862 4.629768 5.959651 5.384821 7.646226 38 H 3.704292 5.724644 5.156100 5.649563 3.172738 39 H 4.723208 7.343028 3.376873 7.483334 4.339573 40 H 5.104226 8.546829 2.165152 10.016716 6.404863 41 H 5.822755 9.490292 2.146821 9.898794 5.619304 42 H 1.080736 7.009636 5.209698 8.222025 3.157343 43 H 7.687298 1.079842 9.870391 2.952232 8.541923 44 H 3.143247 8.543550 6.314245 8.509134 1.081153 45 H 9.040907 2.737801 11.398060 2.167582 9.459014 46 H 7.373238 4.053386 8.911910 2.150086 7.028952 47 H 10.757192 5.080141 13.251020 3.414197 10.791333 48 H 9.418553 5.912396 11.202682 3.414756 8.755639 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751478 4.969791 6.850375 6.206398 7.053697 34 H 7.111175 6.530273 8.327112 7.835482 8.654845 35 H 6.278458 4.732884 7.223809 5.923438 7.078359 36 H 7.726428 6.404392 8.791215 7.649944 8.764962 37 H 6.548033 5.585615 7.652536 6.843527 7.788481 38 H 6.978022 5.294847 7.828816 6.367275 7.569183 39 H 8.874047 7.086646 9.762548 8.163959 9.453054 40 H 11.187062 10.279557 12.426388 11.612938 12.629381 41 H 11.281852 9.556408 12.219913 10.639963 11.934469 42 H 9.202265 8.531705 10.309951 9.714278 10.550332 43 H 2.925392 4.330668 4.264608 5.333167 5.312873 44 H 9.625816 8.149170 10.322764 8.955412 10.020514 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370982 3.258469 0.000000 34 H 10.015304 2.626676 1.778357 0.000000 35 H 8.323598 3.063800 4.285345 4.772423 0.000000 36 H 10.048726 2.501089 4.735473 4.551942 1.775492 37 H 9.102891 2.479090 4.868258 4.902487 1.773788 38 H 8.734723 4.050846 2.617917 3.475169 3.509057 39 H 10.603439 4.332201 4.555524 4.593097 3.573695 40 H 13.989380 4.506359 6.160430 4.656749 6.460750 41 H 13.082466 5.818783 6.625670 6.125802 5.584098 42 H 11.816736 4.953046 3.588875 2.556544 6.884706 43 H 6.650392 5.160838 4.728051 5.461437 5.941631 44 H 10.988747 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864840 5.947568 7.128868 6.743526 46 H 4.604688 5.593555 4.493709 6.030688 3.873561 47 H 2.681454 8.978767 7.732709 9.162568 8.243640 48 H 2.681888 8.068782 6.699068 8.357937 6.136627 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468420 7.229345 4.532606 5.381975 4.737902 43 H 6.825421 5.583463 6.725472 8.406026 9.388543 44 H 7.341775 8.396520 3.699605 4.735684 7.230593 45 H 8.036306 6.761467 7.502199 9.376753 11.223388 46 H 5.574445 4.970756 4.392831 6.073544 9.528880 47 H 9.776790 8.567529 8.855676 10.818042 13.326412 48 H 7.894987 7.254320 6.452340 8.137873 11.955047 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685643 0.000000 44 H 5.905001 4.173174 9.360459 0.000000 45 H 11.717501 9.243656 2.261385 10.099109 0.000000 46 H 8.541877 7.991197 4.803780 7.415813 4.302299 47 H 13.269030 11.115835 4.711872 11.241945 2.453860 48 H 10.584773 10.119015 6.354708 8.923299 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378145682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2537 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2840 2543. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000002684 -0.000001946 2 9 0.000000411 -0.000002373 -0.000000572 3 9 -0.000000038 0.000000572 -0.000000096 4 8 -0.000000242 0.000001252 0.000000508 5 7 -0.000000047 -0.000001105 0.000002472 6 7 0.000000262 -0.000000041 -0.000001289 7 7 -0.000000477 0.000000147 0.000003492 8 7 -0.000000403 -0.000001131 0.000004570 9 7 -0.000000370 0.000002914 -0.000000057 10 6 0.000000014 -0.000000043 0.000000115 11 6 0.000000220 -0.000000400 -0.000001500 12 6 -0.000000026 -0.000001228 0.000001168 13 6 0.000000032 0.000000095 0.000000054 14 6 0.000000188 0.000000871 -0.000002519 15 6 0.000000175 -0.000000911 -0.000001392 16 6 0.000000133 -0.000001055 -0.000000314 17 6 -0.000000268 0.000001430 0.000000276 18 6 0.000000352 -0.000000832 -0.000001224 19 6 0.000000144 -0.000000923 -0.000000397 20 6 -0.000000271 0.000001598 0.000000310 21 6 -0.000000141 -0.000001922 0.000003460 22 6 0.000000489 -0.000002204 -0.000001801 23 6 -0.000000032 0.000000427 -0.000000055 24 6 0.000000099 -0.000000026 -0.000001114 25 6 -0.000000628 -0.000000001 0.000004623 26 6 0.000000180 -0.000000694 -0.000001284 27 6 -0.000000114 0.000001391 -0.000000554 28 6 0.000000123 0.000000047 -0.000000947 29 6 -0.000000329 0.000002164 -0.000000388 30 6 -0.000000138 0.000001498 -0.000000542 31 6 -0.000000193 0.000002304 -0.000000303 32 1 0.000000401 -0.000001325 -0.000001847 33 1 0.000000012 -0.000001325 0.000001253 34 1 0.000000209 -0.000002344 0.000000831 35 1 0.000000040 0.000001811 -0.000002200 36 1 0.000000151 0.000001208 -0.000002570 37 1 0.000000373 0.000000577 -0.000003619 38 1 -0.000000361 0.000001311 0.000001557 39 1 -0.000000376 0.000002342 0.000000572 40 1 0.000000329 -0.000001846 -0.000000620 41 1 -0.000000402 0.000002644 0.000000511 42 1 -0.000000022 -0.000002972 0.000003188 43 1 0.000000606 -0.000003037 -0.000001919 44 1 -0.000000773 0.000000845 0.000005390 45 1 0.000000450 -0.000001780 -0.000001635 46 1 -0.000000184 0.000001922 -0.000000477 47 1 0.000000215 -0.000000448 -0.000001157 48 1 -0.000000425 0.000003280 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005390 RMS 0.000001476 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 0.000000028 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 117 Trust test= 0.00D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00116 0.00240 0.00337 0.00369 0.00533 Eigenvalues --- 0.00737 0.00973 0.01332 0.01463 0.01498 Eigenvalues --- 0.01745 0.01797 0.01905 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02216 0.02229 0.02235 0.02274 0.02399 Eigenvalues --- 0.02448 0.02565 0.02965 0.03769 0.04549 Eigenvalues --- 0.04800 0.04928 0.05387 0.05515 0.05622 Eigenvalues --- 0.05634 0.05842 0.05970 0.06593 0.07240 Eigenvalues --- 0.07980 0.08288 0.08347 0.09423 0.12642 Eigenvalues --- 0.13800 0.15027 0.15509 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16033 Eigenvalues --- 0.16072 0.16086 0.16114 0.16266 0.17084 Eigenvalues --- 0.18104 0.18813 0.19636 0.20315 0.21989 Eigenvalues --- 0.22428 0.22737 0.23118 0.23888 0.24062 Eigenvalues --- 0.24087 0.24408 0.24927 0.24958 0.25082 Eigenvalues --- 0.25177 0.25487 0.25769 0.25937 0.26305 Eigenvalues --- 0.26667 0.28502 0.28723 0.29499 0.30617 Eigenvalues --- 0.31524 0.31850 0.33034 0.34431 0.34504 Eigenvalues --- 0.34577 0.34704 0.34739 0.34841 0.35057 Eigenvalues --- 0.35264 0.35437 0.35501 0.35508 0.35537 Eigenvalues --- 0.35627 0.35678 0.35702 0.36045 0.36082 Eigenvalues --- 0.36256 0.40908 0.41494 0.41619 0.41910 Eigenvalues --- 0.41946 0.42907 0.44205 0.44781 0.45358 Eigenvalues --- 0.45718 0.46147 0.46487 0.46866 0.47166 Eigenvalues --- 0.47231 0.48224 0.49377 0.49487 0.50991 Eigenvalues --- 0.51263 0.52939 0.53791 0.55001 0.59425 Eigenvalues --- 0.61983 0.64117 1.25572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.17385685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16302771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02758 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 -0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 -0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 -0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07130 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71820 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00000 -0.00000 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 1.10063 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0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12105 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 -0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96328 -0.00000 0.00000 -0.00001 -0.00001 1.96327 D64 -1.21808 -0.00000 0.00000 -0.00001 -0.00001 -1.21808 D65 -2.13020 -0.00000 0.00000 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0.00000 3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D87 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D88 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D89 -3.07695 -0.00000 0.00000 -0.00006 -0.00006 -3.07701 D90 0.06529 -0.00000 0.00000 -0.00006 -0.00006 0.06523 D91 0.06718 -0.00000 0.00000 -0.00006 -0.00006 0.06712 D92 -3.07376 -0.00000 0.00000 -0.00006 -0.00006 -3.07382 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.085067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785103 2.573007 2 9 0 -3.575939 -1.125958 1.748580 3 9 0 -7.051388 -1.125026 -1.411080 4 8 0 -0.882152 0.266445 -1.285303 5 7 0 -2.115589 2.064144 0.705503 6 7 0 1.549897 -1.023393 0.242603 7 7 0 -1.794346 2.768371 -0.415992 8 7 0 -3.442156 3.817345 0.726065 9 7 0 8.661462 1.011299 -1.651981 10 6 0 -1.571930 -0.220245 -0.149371 11 6 0 -0.893977 -1.578996 0.258523 12 6 0 -1.436423 0.809746 1.008314 13 6 0 -3.058004 -0.467616 -0.480733 14 6 0 -0.817064 -2.549930 -0.934196 15 6 0 0.478253 -1.405637 0.870538 16 6 0 -3.986879 -0.904013 0.469163 17 6 0 -3.548269 -0.266480 -1.777159 18 6 0 2.663828 -0.995032 1.065033 19 6 0 -5.327196 -1.132324 0.191435 20 6 0 -4.886040 -0.481836 -2.108328 21 6 0 -3.098639 2.706278 1.366360 22 6 0 2.423528 -1.376952 2.363744 23 6 0 -5.753537 -0.911337 -1.112611 24 6 0 3.958285 -0.571922 0.500203 25 6 0 -2.620986 3.804830 -0.356633 26 6 0 5.141459 -0.594415 1.261496 27 6 0 4.024932 -0.131266 -0.833890 28 6 0 6.350346 -0.188738 0.714258 29 6 0 5.229259 0.276348 -1.392275 30 6 0 6.403537 0.251197 -0.620687 31 6 0 7.648667 0.670270 -1.189751 32 1 0 -1.535273 -2.019418 1.026499 33 1 0 -0.376971 1.023142 1.163577 34 1 0 -1.864322 0.423982 1.932568 35 1 0 -0.165978 -2.147798 -1.711277 36 1 0 -1.809386 -2.719928 -1.358787 37 1 0 -0.415358 -3.512137 -0.605515 38 1 0 -1.066914 1.224730 -1.353730 39 1 0 -2.850967 0.060759 -2.538579 40 1 0 -6.007415 -1.468689 0.964114 41 1 0 -5.253128 -0.322699 -3.115593 42 1 0 -3.519732 2.338866 2.291390 43 1 0 3.112709 -1.438325 3.192791 44 1 0 -2.623626 4.572577 -1.117849 45 1 0 5.124506 -0.935427 2.290792 46 1 0 3.117016 -0.112201 -1.424321 47 1 0 7.255021 -0.211742 1.311708 48 1 0 5.267193 0.615069 -2.421846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463816 0.000000 3 F 8.794686 4.697042 0.000000 4 O 4.668650 4.289490 6.325463 0.000000 5 N 5.155645 3.660243 6.246026 2.952354 0.000000 6 N 2.575441 5.343471 8.759401 3.148498 4.814867 7 N 6.016601 4.798463 6.617041 2.801326 1.362676 8 N 7.243448 5.049721 6.482359 4.817480 2.198617 9 N 9.385265 12.879661 15.859243 9.579657 11.082015 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101360 6.395887 2.406074 3.868410 12 C 3.743184 2.978670 6.412850 2.421378 1.458243 13 C 5.064392 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048641 4.335278 16 C 5.267593 1.361999 3.602135 3.753325 3.516751 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278461 10.026637 4.437271 5.686005 19 C 6.570205 2.343426 2.353921 4.888326 4.560273 20 C 7.450213 4.123955 2.364018 4.155528 4.698409 21 C 6.043799 3.880714 6.165816 4.230474 1.347388 22 C 1.724365 6.036144 10.202294 5.190743 5.932494 23 C 7.535924 3.602001 1.348764 5.014717 5.039215 24 C 3.998642 7.657019 11.188022 5.226923 6.624420 25 C 7.160300 5.445781 6.711468 4.050449 2.100844 26 C 4.724799 8.747160 12.493587 6.596299 7.748665 27 C 4.999352 8.088993 11.135779 4.943827 6.700415 28 C 6.102536 10.023939 13.601477 7.517611 8.760572 29 C 6.319481 9.453198 12.360360 6.112356 7.844978 30 C 6.795677 10.348910 13.548200 7.315957 8.810282 31 C 8.223336 11.741040 14.810932 8.540907 10.043684 32 H 2.778627 2.341792 6.096659 3.316047 4.137062 33 H 3.341910 3.897982 7.469360 2.612434 2.077573 34 H 3.490563 2.316419 6.362787 3.368111 2.063723 35 H 4.398460 4.964132 6.967428 2.554003 5.232806 36 H 4.789701 3.913717 5.479511 3.127872 5.219424 37 H 3.803963 4.607048 7.098178 3.867518 5.975321 38 H 5.274530 4.630904 6.429509 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342912 3.883091 40 H 6.964477 2.577776 2.617161 5.859939 5.262517 41 H 8.406660 5.207530 2.604387 4.775194 5.490167 42 H 5.950926 3.507535 6.178950 4.903518 2.135913 43 H 2.456337 6.849915 11.162556 6.238469 6.766757 44 H 8.093215 6.449544 7.221755 4.647961 3.142443 45 H 4.454133 8.719406 12.727615 7.093158 7.995595 46 H 4.932211 7.476005 10.218729 4.019458 6.054154 47 H 6.799630 10.878251 14.591813 8.554924 9.662064 48 H 7.142311 9.930993 12.481868 6.263204 8.147736 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674216 12.650161 0.000000 10 C 3.247228 3.008717 4.535005 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572324 12 C 3.586756 2.448053 3.626056 10.444380 1.555467 13 C 4.697324 3.474570 4.468203 11.870337 1.542534 14 C 3.052487 5.432121 7.084474 10.150863 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367735 4.759616 12.967197 2.584976 17 C 5.535671 3.760232 4.791140 12.277049 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474004 19 C 6.878146 5.297681 5.323385 14.271505 3.879441 20 C 6.873241 4.794415 5.348041 13.637174 3.858661 21 C 6.064829 2.209483 1.327574 12.259009 3.632191 22 C 2.321093 6.534607 8.004309 7.793690 4.859773 23 C 7.428951 5.449837 5.575271 14.552651 4.346410 24 C 2.463842 6.714888 8.607160 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695101 4.164698 26 C 3.757856 7.888452 9.665855 4.843252 6.870235 27 C 2.842627 6.515099 8.589668 4.844805 5.639268 28 C 4.895245 8.738304 10.580262 3.518584 7.969273 29 C 4.230822 7.516271 9.603097 3.519605 6.931637 30 C 5.091923 8.578074 10.557880 2.596063 8.003279 31 C 6.489617 9.704186 11.686779 1.164350 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957925 2.747692 4.170653 9.466825 2.167434 34 H 4.075263 3.319155 3.931936 11.134903 2.198861 35 H 2.833048 5.338357 7.228895 9.375879 2.851616 36 H 4.089922 5.568708 7.053261 11.119652 2.787021 37 H 3.282587 6.432908 8.040891 10.195353 3.518847 38 H 3.801320 1.947135 4.085215 9.735286 1.947685 39 H 5.317702 3.599025 5.011921 11.585577 2.724557 40 H 7.604724 6.132481 5.880423 15.105305 4.740463 41 H 7.619028 5.367097 5.931098 14.054804 4.728656 42 H 6.418991 3.239035 2.154568 12.872222 4.037362 43 H 3.364248 7.402621 8.756316 7.762804 5.882143 44 H 7.112242 2.106055 2.154156 11.845725 5.001515 45 H 4.120757 8.301524 9.920933 5.643160 7.162969 46 H 2.462675 5.782378 7.942810 5.661711 4.860389 47 H 5.860905 9.682823 11.445791 3.501050 8.947060 48 H 4.858203 7.650195 9.798811 3.502963 7.255033 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119692 1.398411 3.837471 4.511112 17 C 3.593323 3.657460 1.400549 3.658444 4.951854 18 C 3.694516 4.480235 5.950371 4.304791 2.232300 19 C 4.456170 4.424595 2.458227 4.859830 5.851421 20 C 4.768889 4.825090 2.447648 4.712978 6.205053 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638757 6.242206 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591964 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296532 6.631040 6.185483 26 C 6.196922 6.730847 8.383474 6.644479 4.749360 27 C 5.242609 5.840002 7.099707 5.413402 4.136185 28 C 7.390584 7.856031 9.488037 7.724273 5.998895 29 C 6.607682 7.104834 8.370372 6.689971 5.524622 30 C 7.574717 8.026868 9.489839 7.751238 6.330706 31 C 8.951730 9.348252 10.790288 9.061104 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591573 34 H 2.784945 1.089108 2.836168 4.261365 3.156433 35 H 2.175691 4.213938 3.563855 1.090633 2.762536 36 H 2.180685 4.266247 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722979 38 H 3.238849 2.426520 2.755105 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677839 4.985589 40 H 5.163068 5.107561 3.433475 5.631377 6.486649 41 H 5.653771 5.732039 3.432499 5.421965 7.064751 42 H 5.135833 2.885249 3.971675 6.450514 5.658975 43 H 4.968225 5.524525 7.246707 5.806101 3.512021 44 H 6.536660 4.482065 5.098838 7.350340 7.022419 45 H 6.384860 6.909137 8.651801 6.950497 4.881176 46 H 4.590372 5.244188 6.256800 4.654001 3.728595 47 H 8.329752 8.756523 10.470760 8.698837 6.895260 48 H 7.068120 7.532753 8.616788 7.017728 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824674 4.349847 6.855400 4.591490 5.043047 22 C 6.701226 7.351366 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694893 1.389653 1.388696 24 C 7.952162 7.850352 1.474339 9.307500 9.221423 25 C 4.972002 4.410591 7.279359 5.656805 5.155038 26 C 9.167889 9.211533 2.517488 10.536940 10.579183 27 C 8.153784 7.632916 2.490904 9.461274 9.008468 28 C 10.364840 10.207634 3.789930 11.727263 11.589188 29 C 9.476044 8.802716 3.773090 10.767137 10.168916 30 C 10.511091 10.032142 4.287210 11.839923 11.410739 31 C 11.858175 11.251397 5.718908 13.173081 12.621015 32 H 2.750477 3.871104 4.322418 3.982832 4.839312 33 H 4.150612 4.513113 3.650917 5.485966 5.770791 34 H 2.900064 4.132129 4.823936 4.176737 5.126414 35 H 4.571718 3.870865 4.128506 5.593718 5.021162 36 H 3.373488 3.036142 5.372132 4.159166 3.877714 37 H 4.551155 4.660706 4.313691 5.515868 5.606083 38 H 4.047306 2.925769 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168203 8.978187 3.405497 1.083817 42 H 3.749000 4.831328 7.131286 4.441384 5.401914 43 H 7.622847 8.392989 2.219315 8.962912 9.643481 44 H 5.862602 4.970525 7.982506 6.447434 5.625536 45 H 9.291752 9.602746 2.749722 10.662277 10.943903 46 H 7.394428 6.676400 2.679860 8.657715 8.040733 47 H 11.294665 11.236333 4.664060 12.665492 12.616456 48 H 9.813430 8.882856 4.639856 11.050960 10.217125 21 22 23 24 25 21 C 0.000000 22 C 6.939875 0.000000 23 C 5.126492 8.897541 0.000000 24 C 7.829240 2.544865 9.850679 0.000000 25 C 2.098493 7.726476 5.711971 7.948392 0.000000 26 C 8.877205 3.035533 11.155167 1.407115 9.067924 27 C 7.977344 3.786963 9.813493 1.406565 7.738789 28 C 9.904023 4.421827 12.262284 2.431996 9.878269 29 C 9.103214 4.971237 11.050368 2.432367 8.668857 30 C 10.013347 5.234326 12.222436 2.813037 9.702580 31 C 11.233148 6.642328 13.495426 4.244750 10.769649 32 H 4.989170 4.227658 4.857714 5.705385 6.083888 33 H 3.206484 3.878614 6.150667 4.666770 3.883868 34 H 2.655749 4.670646 5.116853 6.078343 4.152483 35 H 6.452472 4.889329 5.753960 4.937973 6.579963 36 H 6.207439 5.794685 4.346025 6.429292 6.650975 37 H 7.053862 4.629772 5.959653 5.384815 7.646225 38 H 3.704292 5.724643 5.156100 5.649571 3.172737 39 H 4.723204 7.343029 3.376873 7.483341 4.339568 40 H 5.104226 8.546823 2.165151 10.016715 6.404863 41 H 5.822750 9.490290 2.146821 9.898799 5.619300 42 H 1.080737 7.009627 5.209695 8.222029 3.157344 43 H 7.687290 1.079842 9.870387 2.952234 8.541917 44 H 3.143247 8.543543 6.314244 8.509142 1.081153 45 H 9.040835 2.737800 11.398050 2.167582 9.458939 46 H 7.373336 4.053388 8.911930 2.150086 7.029065 47 H 10.757142 5.080140 13.251013 3.414197 10.791280 48 H 9.418641 5.912398 11.202701 3.414756 8.755744 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101351 7.541877 8.419836 33 H 5.751447 4.969837 6.850353 6.206440 7.053707 34 H 7.111149 6.530306 8.327093 7.835513 8.654852 35 H 6.278476 4.732857 7.223823 5.923414 7.078354 36 H 7.726443 6.404369 8.791226 7.649922 8.764957 37 H 6.548057 5.585572 7.652551 6.843487 7.788469 38 H 6.978007 5.294889 7.828806 6.367315 7.569198 39 H 8.874045 7.086664 9.762548 8.163978 9.453064 40 H 11.187054 10.279567 12.426382 11.612948 12.629384 41 H 11.281851 9.556422 12.219914 10.639977 11.934477 42 H 9.202230 8.531757 10.309926 9.714330 10.550347 43 H 2.925390 4.330672 4.264609 5.333171 5.312876 44 H 9.625779 8.149238 10.322737 8.955484 10.020537 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370994 3.258471 0.000000 34 H 10.015313 2.626678 1.778357 0.000000 35 H 8.323591 3.063800 4.285343 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551945 1.775492 37 H 9.102877 2.479091 4.868256 4.902489 1.773788 38 H 8.734739 4.050846 2.617917 3.475171 3.509056 39 H 10.603450 4.332201 4.555523 4.593098 3.573698 40 H 13.989384 4.506356 6.160431 4.656750 6.460750 41 H 13.082476 5.818782 6.625669 6.125803 5.584101 42 H 11.816755 4.953046 3.588877 2.556543 6.884705 43 H 6.650396 5.160837 4.728044 5.461428 5.941635 44 H 10.988775 7.016918 4.780256 5.205038 7.180224 45 H 4.589535 6.864847 5.947508 7.128817 6.743561 46 H 4.604688 5.593549 4.493792 6.030748 3.873505 47 H 2.681454 8.978771 7.732670 9.162535 8.243663 48 H 2.681888 8.068777 6.699132 8.357987 6.136586 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839655 0.000000 39 H 3.195155 4.736508 2.437528 0.000000 40 H 4.958318 6.157152 6.085677 4.956938 0.000000 41 H 4.548893 6.314825 4.798238 2.500073 4.304213 42 H 6.468420 7.229345 4.532605 5.381971 4.737900 43 H 6.825422 5.583465 6.725472 8.406027 9.388535 44 H 7.341775 8.396519 3.699604 4.735679 7.230594 45 H 8.036337 6.761517 7.502166 9.376746 11.223373 46 H 5.574402 4.970681 4.392907 6.073574 9.528899 47 H 9.776810 8.567559 8.855654 10.818038 13.326401 48 H 7.894952 7.254260 6.452400 8.137899 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270889 0.000000 43 H 10.536961 7.685634 0.000000 44 H 5.904997 4.173174 9.360454 0.000000 45 H 11.717495 9.243583 2.261379 10.099033 0.000000 46 H 8.541897 7.991286 4.803785 7.415931 4.302299 47 H 13.269027 11.115785 4.711871 11.241891 2.453859 48 H 10.584793 10.119097 6.354713 8.923413 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691312 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376106401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2318 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1351 327. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000393 -0.000002557 -0.000001877 2 9 0.000000318 -0.000002354 -0.000000687 3 9 -0.000000204 0.000000548 -0.000000136 4 8 -0.000000157 0.000001233 0.000000437 5 7 -0.000000523 -0.000000820 0.000003093 6 7 -0.000000132 -0.000000001 -0.000000978 7 7 -0.000000376 0.000000186 0.000002654 8 7 -0.000000255 -0.000001620 0.000004856 9 7 -0.000000539 0.000002864 0.000000046 10 6 -0.000000019 -0.000000162 0.000000192 11 6 0.000000208 -0.000000311 -0.000001381 12 6 0.000000232 -0.000001400 0.000001154 13 6 -0.000000178 0.000000142 -0.000000218 14 6 0.000000221 0.000000838 -0.000002631 15 6 0.000000773 -0.000000998 -0.000001719 16 6 0.000000262 -0.000001061 -0.000000124 17 6 -0.000000172 0.000001425 0.000000405 18 6 0.000000042 -0.000000781 -0.000001629 19 6 0.000000169 -0.000000929 -0.000000280 20 6 -0.000000254 0.000001607 0.000000259 21 6 -0.000000329 -0.000001959 0.000003487 22 6 0.000000529 -0.000002404 -0.000001537 23 6 0.000000080 0.000000458 -0.000000097 24 6 0.000000243 -0.000000015 -0.000001034 25 6 -0.000000491 0.000000220 0.000004704 26 6 0.000000486 -0.000000647 -0.000001272 27 6 -0.000000157 0.000001491 -0.000000840 28 6 -0.000000035 0.000000016 -0.000001001 29 6 -0.000000139 0.000002173 -0.000000235 30 6 -0.000000153 0.000001502 -0.000000537 31 6 -0.000000147 0.000002319 -0.000000391 32 1 0.000000460 -0.000001317 -0.000001847 33 1 0.000000029 -0.000001263 0.000001286 34 1 0.000000166 -0.000002375 0.000000784 35 1 -0.000000002 0.000001815 -0.000002127 36 1 0.000000151 0.000001221 -0.000002560 37 1 0.000000333 0.000000606 -0.000003606 38 1 -0.000000339 0.000001337 0.000001642 39 1 -0.000000355 0.000002316 0.000000622 40 1 0.000000321 -0.000001857 -0.000000602 41 1 -0.000000453 0.000002638 0.000000488 42 1 0.000000048 -0.000002861 0.000002952 43 1 0.000000753 -0.000003018 -0.000001855 44 1 -0.000000761 0.000000825 0.000005377 45 1 0.000000408 -0.000001835 -0.000001625 46 1 -0.000000207 0.000001936 -0.000000443 47 1 0.000000216 -0.000000474 -0.000001163 48 1 -0.000000462 0.000003303 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005377 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000072 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 DE= -5.46D-12 DEPred=-1.09D-11 R= 5.03D-01 Trust test= 5.03D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00128 0.00241 0.00335 0.00392 0.00530 Eigenvalues --- 0.00742 0.00973 0.01330 0.01459 0.01492 Eigenvalues --- 0.01746 0.01799 0.01897 0.02003 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02213 0.02228 0.02235 0.02273 0.02399 Eigenvalues --- 0.02448 0.02566 0.02965 0.03769 0.04621 Eigenvalues --- 0.04793 0.04922 0.05397 0.05515 0.05622 Eigenvalues --- 0.05694 0.05840 0.05976 0.06593 0.07249 Eigenvalues --- 0.07961 0.08274 0.08350 0.09420 0.12647 Eigenvalues --- 0.13840 0.15027 0.15521 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16033 Eigenvalues --- 0.16070 0.16086 0.16114 0.16273 0.17079 Eigenvalues --- 0.18101 0.18832 0.19655 0.20354 0.21994 Eigenvalues --- 0.22427 0.22740 0.23108 0.23891 0.24067 Eigenvalues --- 0.24099 0.24405 0.24921 0.24955 0.25054 Eigenvalues --- 0.25190 0.25488 0.25767 0.25936 0.26260 Eigenvalues --- 0.26666 0.28506 0.28682 0.29388 0.30626 Eigenvalues --- 0.31574 0.31844 0.33022 0.34431 0.34521 Eigenvalues --- 0.34584 0.34717 0.34737 0.34864 0.35083 Eigenvalues --- 0.35266 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35624 0.35673 0.35704 0.36040 0.36093 Eigenvalues --- 0.36246 0.40918 0.41442 0.41672 0.41901 Eigenvalues --- 0.41947 0.42838 0.44216 0.44744 0.45339 Eigenvalues --- 0.45725 0.46148 0.46492 0.46856 0.47164 Eigenvalues --- 0.47233 0.48215 0.49420 0.49545 0.51089 Eigenvalues --- 0.51510 0.52948 0.53765 0.55042 0.59478 Eigenvalues --- 0.62174 0.64073 1.25619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-5.05256124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28185029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -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 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.458233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785101 2.573017 2 9 0 -3.575944 -1.125943 1.748586 3 9 0 -7.051387 -1.125030 -1.411081 4 8 0 -0.882149 0.266432 -1.285304 5 7 0 -2.115588 2.064146 0.705487 6 7 0 1.549895 -1.023392 0.242610 7 7 0 -1.794344 2.768364 -0.416014 8 7 0 -3.442147 3.817352 0.726040 9 7 0 8.661453 1.011322 -1.651978 10 6 0 -1.571929 -0.220249 -0.149369 11 6 0 -0.893978 -1.578998 0.258535 12 6 0 -1.436423 0.809750 1.008308 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817068 -2.549942 -0.934175 15 6 0 0.478253 -1.405637 0.870547 16 6 0 -3.986881 -0.904007 0.469166 17 6 0 -3.548265 -0.266494 -1.777161 18 6 0 2.663828 -0.995033 1.065037 19 6 0 -5.327198 -1.132318 0.191437 20 6 0 -4.886036 -0.481851 -2.108331 21 6 0 -3.098634 2.706287 1.366341 22 6 0 2.423531 -1.376953 2.363749 23 6 0 -5.753536 -0.911341 -1.112611 24 6 0 3.958284 -0.571921 0.500205 25 6 0 -2.620979 3.804827 -0.356659 26 6 0 5.141471 -0.594481 1.261475 27 6 0 4.024915 -0.131196 -0.833866 28 6 0 6.350356 -0.188798 0.714237 29 6 0 5.229240 0.276424 -1.392250 30 6 0 6.403532 0.251209 -0.620685 31 6 0 7.648660 0.670287 -1.189749 32 1 0 -1.535275 -2.019413 1.026516 33 1 0 -0.376970 1.023147 1.163572 34 1 0 -1.864324 0.423992 1.932563 35 1 0 -0.165980 -2.147818 -1.711259 36 1 0 -1.809390 -2.719939 -1.358766 37 1 0 -0.415366 -3.512148 -0.605487 38 1 0 -1.066908 1.224717 -1.353737 39 1 0 -2.850960 0.060736 -2.538581 40 1 0 -6.007418 -1.468675 0.964118 41 1 0 -5.253122 -0.322722 -3.115597 42 1 0 -3.519727 2.338883 2.291374 43 1 0 3.112715 -1.438321 3.192795 44 1 0 -2.623617 4.572569 -1.117880 45 1 0 5.124530 -0.935555 2.290750 46 1 0 3.116988 -0.112081 -1.424279 47 1 0 7.255042 -0.211854 1.311668 48 1 0 5.267162 0.615201 -2.421804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463826 0.000000 3 F 8.794691 4.697042 0.000000 4 O 4.668652 4.289491 6.325463 0.000000 5 N 5.155655 3.660240 6.246024 2.952355 0.000000 6 N 2.575441 5.343472 8.759399 3.148492 4.814863 7 N 6.016610 4.798460 6.617037 2.801326 1.362676 8 N 7.243456 5.049720 6.482363 4.817482 2.198617 9 N 9.385264 12.879659 15.859236 9.579647 11.081998 10 C 3.912038 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743193 2.978669 6.412849 2.421378 1.458244 13 C 5.064397 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103215 6.412842 2.838924 5.066009 15 C 1.767061 4.157606 7.872740 3.048639 4.335279 16 C 5.267600 1.361998 3.602135 3.753326 3.516748 17 C 6.308918 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278465 10.026637 4.437268 5.686006 19 C 6.570212 2.343426 2.353921 4.888326 4.560270 20 C 7.450216 4.123955 2.364019 4.155527 4.698409 21 C 6.043808 3.880712 6.165819 4.230476 1.347388 22 C 1.724365 6.036152 10.202298 5.190744 5.932503 23 C 7.535929 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188020 5.226917 6.624417 25 C 7.160308 5.445779 6.711469 4.050451 2.100844 26 C 4.724799 8.747173 12.493591 6.596306 7.748698 27 C 4.999352 8.088982 11.135768 4.943802 6.700366 28 C 6.102536 10.023949 13.601479 7.517615 8.760596 29 C 6.319481 9.453187 12.360349 6.112333 7.844931 30 C 6.795676 10.348909 13.548195 7.315948 8.810271 31 C 8.223335 11.741038 14.810926 8.540897 10.043669 32 H 2.778626 2.341795 6.096662 3.316048 4.137061 33 H 3.341918 3.897981 7.469360 2.612435 2.077573 34 H 3.490573 2.316417 6.362786 3.368110 2.063723 35 H 4.398455 4.964133 6.967427 2.554004 5.232807 36 H 4.789699 3.913716 5.479508 3.127872 5.219422 37 H 3.803957 4.607047 7.098175 3.867519 5.975321 38 H 5.274532 4.630904 6.429509 0.978330 2.458612 39 H 6.525632 4.507063 4.507870 2.342911 3.883092 40 H 6.964485 2.577775 2.617161 5.859939 5.262514 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950937 3.507534 6.178955 4.903519 2.135913 43 H 2.456338 6.849925 11.162562 6.238469 6.766766 44 H 8.093223 6.449542 7.221755 4.647963 3.142443 45 H 4.454132 8.719428 12.727623 7.093174 7.995659 46 H 4.932210 7.475983 10.218713 4.019413 6.054066 47 H 6.799630 10.878268 14.591819 8.554935 9.662109 48 H 7.142310 9.930975 12.481852 6.263170 8.147662 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674197 12.650135 0.000000 10 C 3.247224 3.008716 4.535007 10.416175 0.000000 11 C 2.506285 4.490571 5.986010 10.082960 1.572323 12 C 3.586752 2.448054 3.626055 10.444369 1.555466 13 C 4.697321 3.474568 4.468205 11.870330 1.542534 14 C 3.052489 5.432120 7.084475 10.150872 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542694 4.367731 4.759617 12.967192 2.584977 17 C 5.535667 3.760229 4.791146 12.277039 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474003 19 C 6.878145 5.297676 5.323387 14.271500 3.879441 20 C 6.873237 4.794412 5.348048 13.637165 3.858662 21 C 6.064824 2.209484 1.327574 12.258988 3.632192 22 C 2.321093 6.534616 8.004316 7.793688 4.859776 23 C 7.428949 5.449832 5.575275 14.552644 4.346410 24 C 2.463842 6.714885 8.607154 5.409099 5.579325 25 C 6.408355 1.327067 1.358938 11.695075 4.164699 26 C 3.757854 7.888486 9.665892 4.843251 6.870245 27 C 2.842629 6.515045 8.589607 4.844805 5.639248 28 C 4.895244 8.738330 10.580289 3.518583 7.969279 29 C 4.230824 7.516217 9.603035 3.519605 6.931618 30 C 5.091923 8.578060 10.557862 2.596063 8.003273 31 C 6.489618 9.704169 11.686756 1.164349 9.321732 32 H 3.335391 5.007076 6.147705 10.969637 2.149660 33 H 2.957921 2.747694 4.170651 9.466813 2.167435 34 H 4.075260 3.319155 3.931936 11.134894 2.198860 35 H 2.833049 5.338358 7.228897 9.375886 2.851616 36 H 4.089923 5.568705 7.053261 11.119659 2.787020 37 H 3.282594 6.432908 8.040892 10.195369 3.518846 38 H 3.801312 1.947134 4.085216 9.735270 1.947684 39 H 5.317695 3.599024 5.011928 11.585565 2.724556 40 H 7.604724 6.132476 5.880423 15.105301 4.740463 41 H 7.619024 5.367094 5.931106 14.054794 4.728656 42 H 6.418987 3.239036 2.154567 12.872202 4.037364 43 H 3.364248 7.402630 8.756324 7.762800 5.882147 44 H 7.112237 2.106055 2.154156 11.845697 5.001516 45 H 4.120753 8.301590 9.921008 5.643160 7.162988 46 H 2.462679 5.782278 7.942706 5.661711 4.860353 47 H 5.860903 9.682870 11.445844 3.501050 8.947073 48 H 4.858206 7.650109 9.798713 3.502963 7.255005 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511115 17 C 3.593322 3.657460 1.400548 3.658442 4.951853 18 C 3.694515 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859829 5.851423 20 C 4.768889 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638764 6.242210 4.770083 2.452464 23 C 5.093241 5.108612 2.803935 5.204380 6.558387 24 C 4.961558 5.591962 7.085294 5.364140 3.597617 25 C 5.687404 3.498113 4.296533 6.631042 6.185484 26 C 6.196919 6.730872 8.383481 6.644463 4.749358 27 C 5.242612 5.839965 7.099691 5.413427 4.136186 28 C 7.390582 7.856049 9.488041 7.724263 5.998894 29 C 6.607684 7.104799 8.370357 6.689994 5.524623 30 C 7.574717 8.026859 9.489834 7.751244 6.330706 31 C 8.951730 9.348242 10.790281 9.061111 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591575 34 H 2.784943 1.089108 2.836166 4.261363 3.156435 35 H 2.175690 4.213938 3.563854 1.090633 2.762534 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787131 3.891318 2.134659 3.677835 4.985585 40 H 5.163070 5.107560 3.433475 5.631376 6.486653 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135833 2.885250 3.971678 6.450515 5.658977 43 H 4.968226 5.524533 7.246712 5.806099 3.512021 44 H 6.536661 4.482065 5.098839 7.350342 7.022420 45 H 6.384854 6.909185 8.651816 6.950466 4.881172 46 H 4.590377 5.244121 6.256773 4.654048 3.728597 47 H 8.329749 8.756556 10.470770 8.698818 6.895258 48 H 7.068124 7.532700 8.616765 7.017765 6.152806 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824674 4.349851 6.855401 4.591490 5.043052 22 C 6.701231 7.351368 1.374866 8.053110 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850348 1.474339 9.307500 9.221418 25 C 4.972002 4.410595 7.279359 5.656804 5.155041 26 C 9.167898 9.211536 2.517488 10.536948 10.579185 27 C 8.153772 7.632900 2.490905 9.461263 9.008454 28 C 10.364847 10.207635 3.789930 11.727268 11.589188 29 C 9.476031 8.802699 3.773090 10.767126 10.168901 30 C 10.511088 10.032134 4.287209 11.839920 11.410731 31 C 11.858170 11.251388 5.718908 13.173076 12.621006 32 H 2.750480 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571718 3.870862 4.128504 5.593717 5.021159 36 H 3.373486 3.036138 5.372131 4.159164 3.877710 37 H 4.551153 4.660702 4.313693 5.515866 5.606080 38 H 4.047306 2.925771 4.969521 5.108155 4.250591 39 H 3.356723 1.083086 6.671851 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978184 3.405497 1.083817 42 H 3.749001 4.831333 7.131287 4.441387 5.401919 43 H 7.622854 8.392991 2.219315 8.962919 9.643484 44 H 5.862601 4.970529 7.982505 6.447433 5.625538 45 H 9.291768 9.602756 2.749721 10.662290 10.943910 46 H 7.394405 6.676374 2.679861 8.657696 8.040712 47 H 11.294676 11.236339 4.664059 12.665502 12.616460 48 H 9.813410 8.882833 4.639856 11.050942 10.217104 21 22 23 24 25 21 C 0.000000 22 C 6.939883 0.000000 23 C 5.126494 8.897545 0.000000 24 C 7.829235 2.544865 9.850676 0.000000 25 C 2.098493 7.726484 5.711971 7.948386 0.000000 26 C 8.877240 3.035534 11.155172 1.407115 9.067960 27 C 7.977290 3.786962 9.813481 1.406565 7.738728 28 C 9.904048 4.421827 12.262286 2.431996 9.878296 29 C 9.103161 4.971236 11.050355 2.432367 8.668795 30 C 10.013333 5.234325 12.222430 2.813037 9.702562 31 C 11.233130 6.642327 13.495419 4.244750 10.769627 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206482 3.878623 6.150667 4.666768 3.883867 34 H 2.655749 4.670656 5.116851 6.078343 4.152483 35 H 6.452474 4.889324 5.753959 4.937973 6.579966 36 H 6.207438 5.794683 4.346022 6.429293 6.650976 37 H 7.053862 4.629768 5.959651 5.384821 7.646226 38 H 3.704293 5.724644 5.156100 5.649562 3.172739 39 H 4.723209 7.343027 3.376873 7.483333 4.339574 40 H 5.104226 8.546829 2.165152 10.016716 6.404861 41 H 5.822756 9.490292 2.146821 9.898793 5.619304 42 H 1.080736 7.009636 5.209699 8.222026 3.157343 43 H 7.687299 1.079842 9.870392 2.952232 8.541925 44 H 3.143247 8.543551 6.314244 8.509136 1.081153 45 H 9.040905 2.737801 11.398060 2.167582 9.459012 46 H 7.373243 4.053386 8.911910 2.150086 7.028958 47 H 10.757191 5.080141 13.251020 3.414197 10.791332 48 H 9.418558 5.912396 11.202683 3.414756 8.755645 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751478 4.969794 6.850375 6.206401 7.053699 34 H 7.111175 6.530275 8.327112 7.835484 8.654846 35 H 6.278458 4.732883 7.223810 5.923438 7.078358 36 H 7.726429 6.404391 8.791216 7.649943 8.764962 37 H 6.548034 5.585614 7.652537 6.843526 7.788481 38 H 6.978021 5.294848 7.828815 6.367277 7.569184 39 H 8.874045 7.086645 9.762546 8.163959 9.453053 40 H 11.187063 10.279558 12.426388 11.612938 12.629382 41 H 11.281851 9.556408 12.219913 10.639963 11.934469 42 H 9.202264 8.531708 10.309951 9.714281 10.550334 43 H 2.925391 4.330668 4.264608 5.333167 5.312872 44 H 9.625816 8.149174 10.322765 8.955417 10.020517 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370983 3.258469 0.000000 34 H 10.015306 2.626675 1.778357 0.000000 35 H 8.323598 3.063800 4.285346 4.772423 0.000000 36 H 10.048726 2.501089 4.735473 4.551941 1.775492 37 H 9.102891 2.479090 4.868258 4.902486 1.773788 38 H 8.734723 4.050845 2.617916 3.475169 3.509057 39 H 10.603438 4.332201 4.555524 4.593097 3.573694 40 H 13.989381 4.506360 6.160430 4.656748 6.460750 41 H 13.082466 5.818784 6.625670 6.125802 5.584098 42 H 11.816738 4.953046 3.588875 2.556543 6.884706 43 H 6.650392 5.160837 4.728052 5.461439 5.941631 44 H 10.988750 7.016918 4.780255 5.205038 7.180228 45 H 4.589536 6.864840 5.947566 7.128867 6.743526 46 H 4.604688 5.593555 4.493713 6.030691 3.873559 47 H 2.681454 8.978767 7.732708 9.162568 8.243641 48 H 2.681888 8.068782 6.699073 8.357941 6.136626 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195151 4.736504 2.437530 0.000000 40 H 4.958316 6.157150 6.085676 4.956938 0.000000 41 H 4.548889 6.314822 4.798240 2.500074 4.304213 42 H 6.468420 7.229345 4.532606 5.381976 4.737901 43 H 6.825421 5.583463 6.725472 8.406026 9.388544 44 H 7.341775 8.396521 3.699606 4.735685 7.230591 45 H 8.036307 6.761469 7.502197 9.376751 11.223388 46 H 5.574443 4.970754 4.392834 6.073544 9.528882 47 H 9.776791 8.567531 8.855675 10.818041 13.326412 48 H 7.894986 7.254319 6.452342 8.137873 11.955048 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685644 0.000000 44 H 5.905001 4.173174 9.360461 0.000000 45 H 11.717500 9.243653 2.261384 10.099107 0.000000 46 H 8.541877 7.991201 4.803780 7.415819 4.302299 47 H 13.269029 11.115833 4.711872 11.241945 2.453860 48 H 10.584773 10.119020 6.354708 8.923305 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377843094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3541. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1653 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3541. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3337 2908. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000663 -0.000002754 -0.000001984 2 9 0.000000422 -0.000002372 -0.000000553 3 9 0.000000004 0.000000583 -0.000000086 4 8 -0.000000211 0.000001264 0.000000531 5 7 -0.000000036 -0.000001224 0.000002506 6 7 0.000000319 -0.000000064 -0.000001272 7 7 -0.000000457 0.000000236 0.000003581 8 7 -0.000000457 -0.000001092 0.000004638 9 7 -0.000000293 0.000002933 -0.000000101 10 6 -0.000000018 -0.000000027 0.000000057 11 6 0.000000238 -0.000000416 -0.000001529 12 6 -0.000000027 -0.000001278 0.000001183 13 6 0.000000053 0.000000080 0.000000135 14 6 0.000000192 0.000000891 -0.000002505 15 6 0.000000079 -0.000000873 -0.000001359 16 6 0.000000102 -0.000001058 -0.000000354 17 6 -0.000000273 0.000001439 0.000000259 18 6 0.000000443 -0.000000863 -0.000001257 19 6 0.000000148 -0.000000919 -0.000000416 20 6 -0.000000290 0.000001595 0.000000299 21 6 -0.000000110 -0.000001821 0.000003364 22 6 0.000000510 -0.000002117 -0.000001814 23 6 -0.000000068 0.000000405 -0.000000027 24 6 0.000000093 -0.000000034 -0.000001100 25 6 -0.000000637 -0.000000045 0.000004524 26 6 0.000000088 -0.000000705 -0.000001287 27 6 -0.000000100 0.000001369 -0.000000482 28 6 0.000000155 0.000000073 -0.000000973 29 6 -0.000000303 0.000002163 -0.000000392 30 6 -0.000000107 0.000001524 -0.000000604 31 6 -0.000000350 0.000002254 -0.000000211 32 1 0.000000379 -0.000001322 -0.000001841 33 1 0.000000023 -0.000001334 0.000001245 34 1 0.000000215 -0.000002334 0.000000847 35 1 0.000000034 0.000001801 -0.000002200 36 1 0.000000159 0.000001204 -0.000002567 37 1 0.000000379 0.000000574 -0.000003623 38 1 -0.000000370 0.000001299 0.000001536 39 1 -0.000000384 0.000002349 0.000000554 40 1 0.000000331 -0.000001842 -0.000000632 41 1 -0.000000395 0.000002643 0.000000514 42 1 -0.000000017 -0.000002990 0.000003205 43 1 0.000000577 -0.000003029 -0.000001926 44 1 -0.000000784 0.000000856 0.000005395 45 1 0.000000468 -0.000001776 -0.000001650 46 1 -0.000000183 0.000001928 -0.000000479 47 1 0.000000223 -0.000000457 -0.000001153 48 1 -0.000000427 0.000003283 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005395 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000038 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 DE= -7.73D-12 DEPred=-1.46D-11 R= 5.30D-01 Trust test= 5.30D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.82364041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 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-3.13827 D102 0.00816 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13408 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.444552D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785102 2.573008 2 9 0 -3.575939 -1.125955 1.748582 3 9 0 -7.051389 -1.125027 -1.411078 4 8 0 -0.882152 0.266442 -1.285304 5 7 0 -2.115589 2.064144 0.705499 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794346 2.768370 -0.415997 8 7 0 -3.442155 3.817346 0.726061 9 7 0 8.661461 1.011302 -1.651979 10 6 0 -1.571930 -0.220246 -0.149371 11 6 0 -0.893977 -1.578996 0.258524 12 6 0 -1.436423 0.809747 1.008312 13 6 0 -3.058004 -0.467617 -0.480733 14 6 0 -0.817064 -2.549932 -0.934193 15 6 0 0.478253 -1.405637 0.870539 16 6 0 -3.986879 -0.904012 0.469164 17 6 0 -3.548269 -0.266483 -1.777160 18 6 0 2.663828 -0.995032 1.065033 19 6 0 -5.327197 -1.132322 0.191436 20 6 0 -4.886040 -0.481839 -2.108328 21 6 0 -3.098638 2.706279 1.366356 22 6 0 2.423528 -1.376951 2.363745 23 6 0 -5.753538 -0.911337 -1.112609 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620986 3.804830 -0.356638 26 6 0 5.141461 -0.594428 1.261492 27 6 0 4.024929 -0.131252 -0.833885 28 6 0 6.350348 -0.188750 0.714255 29 6 0 5.229256 0.276363 -1.392269 30 6 0 6.403537 0.251199 -0.620686 31 6 0 7.648667 0.670272 -1.189750 32 1 0 -1.535273 -2.019418 1.026502 33 1 0 -0.376970 1.023143 1.163575 34 1 0 -1.864322 0.423984 1.932566 35 1 0 -0.165977 -2.147801 -1.711275 36 1 0 -1.809386 -2.719930 -1.358784 37 1 0 -0.415359 -3.512139 -0.605511 38 1 0 -1.066912 1.224728 -1.353732 39 1 0 -2.850966 0.060754 -2.538579 40 1 0 -6.007415 -1.468686 0.964116 41 1 0 -5.253128 -0.322704 -3.115592 42 1 0 -3.519731 2.338868 2.291386 43 1 0 3.112710 -1.438322 3.192792 44 1 0 -2.623626 4.572575 -1.117855 45 1 0 5.124510 -0.935453 2.290784 46 1 0 3.117011 -0.112177 -1.424312 47 1 0 7.255026 -0.211765 1.311701 48 1 0 5.267188 0.615095 -2.421837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463817 0.000000 3 F 8.794686 4.697042 0.000000 4 O 4.668650 4.289490 6.325464 0.000000 5 N 5.155646 3.660242 6.246025 2.952354 0.000000 6 N 2.575441 5.343471 8.759401 3.148498 4.814866 7 N 6.016602 4.798462 6.617040 2.801327 1.362676 8 N 7.243448 5.049720 6.482359 4.817481 2.198617 9 N 9.385265 12.879660 15.859243 9.579657 11.082012 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743185 2.978669 6.412849 2.421378 1.458243 13 C 5.064392 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103216 6.412845 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048641 4.335278 16 C 5.267593 1.361999 3.602135 3.753326 3.516750 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278461 10.026637 4.437271 5.686005 19 C 6.570206 2.343426 2.353921 4.888326 4.560272 20 C 7.450213 4.123955 2.364018 4.155528 4.698409 21 C 6.043800 3.880713 6.165816 4.230474 1.347388 22 C 1.724365 6.036144 10.202294 5.190744 5.932495 23 C 7.535924 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657019 11.188022 5.226923 6.624420 25 C 7.160301 5.445780 6.711468 4.050450 2.100845 26 C 4.724799 8.747162 12.493589 6.596301 7.748672 27 C 4.999352 8.088990 11.135778 4.943823 6.700405 28 C 6.102536 10.023940 13.601478 7.517613 8.760577 29 C 6.319481 9.453196 12.360360 6.112352 7.844970 30 C 6.795677 10.348909 13.548201 7.315956 8.810281 31 C 8.223336 11.741039 14.810932 8.540906 10.043682 32 H 2.778626 2.341792 6.096660 3.316047 4.137062 33 H 3.341911 3.897981 7.469360 2.612435 2.077573 34 H 3.490563 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964133 6.967430 2.554003 5.232807 36 H 4.789701 3.913718 5.479511 3.127872 5.219424 37 H 3.803962 4.607048 7.098178 3.867518 5.975321 38 H 5.274530 4.630904 6.429509 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342912 3.883091 40 H 6.964477 2.577775 2.617161 5.859939 5.262516 41 H 8.406661 5.207530 2.604387 4.775194 5.490167 42 H 5.950927 3.507534 6.178950 4.903518 2.135913 43 H 2.456337 6.849916 11.162557 6.238469 6.766758 44 H 8.093216 6.449543 7.221754 4.647962 3.142443 45 H 4.454132 8.719409 12.727617 7.093162 7.995608 46 H 4.932211 7.476001 10.218728 4.019450 6.054137 47 H 6.799630 10.878254 14.591815 8.554927 9.662074 48 H 7.142311 9.930990 12.481867 6.263198 8.147722 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674214 12.650158 0.000000 10 C 3.247228 3.008717 4.535005 10.416181 0.000000 11 C 2.506286 4.490572 5.986010 10.082959 1.572324 12 C 3.586755 2.448054 3.626056 10.444378 1.555467 13 C 4.697324 3.474570 4.468203 11.870337 1.542534 14 C 3.052487 5.432121 7.084474 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367734 4.759616 12.967197 2.584976 17 C 5.535671 3.760231 4.791141 12.277049 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474004 19 C 6.878146 5.297680 5.323385 14.271505 3.879441 20 C 6.873241 4.794415 5.348042 13.637174 3.858662 21 C 6.064828 2.209483 1.327574 12.259006 3.632191 22 C 2.321093 6.534608 8.004309 7.793690 4.859774 23 C 7.428951 5.449836 5.575271 14.552651 4.346410 24 C 2.463842 6.714888 8.607159 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695098 4.164698 26 C 3.757856 7.888459 9.665863 4.843252 6.870237 27 C 2.842627 6.515089 8.589656 4.844805 5.639265 28 C 4.895245 8.738310 10.580268 3.518584 7.969274 29 C 4.230823 7.516261 9.603086 3.519605 6.931634 30 C 5.091923 8.578072 10.557878 2.596063 8.003278 31 C 6.489618 9.704184 11.686776 1.164350 9.321738 32 H 3.335391 5.007078 6.147705 10.969636 2.149660 33 H 2.957924 2.747693 4.170653 9.466823 2.167434 34 H 4.075262 3.319155 3.931936 11.134901 2.198861 35 H 2.833048 5.338358 7.228895 9.375880 2.851616 36 H 4.089922 5.568707 7.053261 11.119653 2.787021 37 H 3.282589 6.432908 8.040891 10.195356 3.518847 38 H 3.801319 1.947135 4.085215 9.735284 1.947685 39 H 5.317702 3.599025 5.011922 11.585577 2.724557 40 H 7.604724 6.132480 5.880422 15.105305 4.740463 41 H 7.619028 5.367096 5.931099 14.054805 4.728656 42 H 6.418990 3.239035 2.154567 12.872218 4.037362 43 H 3.364248 7.402622 8.756316 7.762803 5.882144 44 H 7.112242 2.106055 2.154156 11.845722 5.001515 45 H 4.120757 8.301538 9.920948 5.643160 7.162973 46 H 2.462676 5.782359 7.942790 5.661711 4.860383 47 H 5.860905 9.682833 11.445802 3.501050 8.947063 48 H 4.858204 7.650180 9.798792 3.502963 7.255028 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837472 4.511112 17 C 3.593323 3.657460 1.400549 3.658444 4.951854 18 C 3.694516 4.480234 5.950372 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859830 5.851421 20 C 4.768890 4.825090 2.447648 4.712979 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934288 4.638757 6.242206 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591963 7.085297 5.364139 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185483 26 C 6.196921 6.730852 8.383476 6.644476 4.749359 27 C 5.242610 5.839994 7.099704 5.413407 4.136185 28 C 7.390584 7.856034 9.488038 7.724271 5.998895 29 C 6.607682 7.104827 8.370370 6.689975 5.524623 30 C 7.574717 8.026866 9.489839 7.751239 6.330706 31 C 8.951730 9.348250 10.790287 9.061105 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261365 3.156433 35 H 2.175691 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426520 2.755105 3.806113 3.775412 39 H 3.787133 3.891318 2.134660 3.677839 4.985588 40 H 5.163069 5.107561 3.433475 5.631377 6.486650 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658975 43 H 4.968225 5.524525 7.246708 5.806101 3.512021 44 H 6.536661 4.482066 5.098838 7.350340 7.022420 45 H 6.384858 6.909146 8.651804 6.950491 4.881175 46 H 4.590373 5.244174 6.256796 4.654011 3.728595 47 H 8.329751 8.756530 10.470762 8.698833 6.895259 48 H 7.068121 7.532743 8.616785 7.017736 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824673 4.349847 6.855400 4.591489 5.043048 22 C 6.701226 7.351367 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694893 1.389653 1.388696 24 C 7.952162 7.850353 1.474339 9.307500 9.221423 25 C 4.972002 4.410592 7.279359 5.656804 5.155038 26 C 9.167891 9.211535 2.517488 10.536942 10.579184 27 C 8.153782 7.632915 2.490904 9.461273 9.008467 28 C 10.364842 10.207635 3.789930 11.727264 11.589189 29 C 9.476042 8.802714 3.773090 10.767136 10.168915 30 C 10.511091 10.032142 4.287210 11.839923 11.410739 31 C 11.858174 11.251397 5.718908 13.173081 12.621015 32 H 2.750477 3.871104 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650917 5.485966 5.770791 34 H 2.900063 4.132129 4.823936 4.176736 5.126414 35 H 4.571719 3.870866 4.128506 5.593719 5.021163 36 H 3.373489 3.036142 5.372132 4.159167 3.877714 37 H 4.551155 4.660705 4.313692 5.515868 5.606083 38 H 4.047306 2.925770 4.969525 5.108155 4.250591 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168203 8.978187 3.405497 1.083817 42 H 3.748999 4.831328 7.131285 4.441384 5.401914 43 H 7.622847 8.392990 2.219315 8.962912 9.643482 44 H 5.862601 4.970526 7.982507 6.447433 5.625536 45 H 9.291754 9.602749 2.749722 10.662279 10.943905 46 H 7.394424 6.676397 2.679860 8.657712 8.040731 47 H 11.294667 11.236336 4.664060 12.665494 12.616458 48 H 9.813426 8.882853 4.639856 11.050957 10.217123 21 22 23 24 25 21 C 0.000000 22 C 6.939875 0.000000 23 C 5.126491 8.897541 0.000000 24 C 7.829239 2.544865 9.850679 0.000000 25 C 2.098493 7.726477 5.711970 7.948391 0.000000 26 C 8.877212 3.035533 11.155169 1.407115 9.067932 27 C 7.977333 3.786963 9.813492 1.406565 7.738778 28 C 9.904028 4.421827 12.262285 2.431996 9.878275 29 C 9.103204 4.971237 11.050367 2.432367 8.668847 30 C 10.013345 5.234326 12.222436 2.813037 9.702578 31 C 11.233145 6.642328 13.495426 4.244750 10.769646 32 H 4.989170 4.227658 4.857715 5.705385 6.083889 33 H 3.206484 3.878615 6.150667 4.666769 3.883868 34 H 2.655749 4.670646 5.116852 6.078342 4.152483 35 H 6.452473 4.889328 5.753961 4.937973 6.579964 36 H 6.207439 5.794685 4.346026 6.429293 6.650975 37 H 7.053862 4.629772 5.959654 5.384816 7.646225 38 H 3.704292 5.724643 5.156100 5.649569 3.172738 39 H 4.723205 7.343029 3.376873 7.483341 4.339569 40 H 5.104225 8.546823 2.165152 10.016715 6.404862 41 H 5.822751 9.490291 2.146821 9.898799 5.619300 42 H 1.080737 7.009627 5.209695 8.222028 3.157344 43 H 7.687290 1.079842 9.870387 2.952233 8.541918 44 H 3.143247 8.543545 6.314244 8.509142 1.081153 45 H 9.040848 2.737800 11.398052 2.167582 9.458954 46 H 7.373318 4.053387 8.911927 2.150086 7.029045 47 H 10.757152 5.080140 13.251015 3.414197 10.791292 48 H 9.418625 5.912397 11.202699 3.414756 8.755726 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751453 4.969828 6.850357 6.206432 7.053706 34 H 7.111153 6.530300 8.327096 7.835507 8.654851 35 H 6.278472 4.732862 7.223820 5.923418 7.078355 36 H 7.726440 6.404374 8.791224 7.649926 8.764958 37 H 6.548052 5.585581 7.652548 6.843495 7.788471 38 H 6.978010 5.294881 7.828809 6.367309 7.569196 39 H 8.874047 7.086662 9.762550 8.163976 9.453064 40 H 11.187055 10.279565 12.426383 11.612947 12.629384 41 H 11.281852 9.556421 12.219916 10.639977 11.934478 42 H 9.202236 8.531747 10.309930 9.714320 10.550344 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625787 8.149227 10.322745 8.955473 10.020535 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370992 3.258471 0.000000 34 H 10.015312 2.626678 1.778357 0.000000 35 H 8.323592 3.063800 4.285343 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551944 1.775492 37 H 9.102879 2.479090 4.868257 4.902488 1.773788 38 H 8.734737 4.050846 2.617917 3.475170 3.509056 39 H 10.603450 4.332201 4.555524 4.593098 3.573698 40 H 13.989384 4.506357 6.160431 4.656749 6.460751 41 H 13.082476 5.818782 6.625669 6.125802 5.584102 42 H 11.816752 4.953046 3.588876 2.556543 6.884705 43 H 6.650395 5.160837 4.728045 5.461428 5.941635 44 H 10.988773 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864845 5.947519 7.128826 6.743554 46 H 4.604688 5.593550 4.493776 6.030736 3.873516 47 H 2.681454 8.978770 7.732678 9.162541 8.243658 48 H 2.681888 8.068778 6.699120 8.357978 6.136594 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736508 2.437529 0.000000 40 H 4.958319 6.157152 6.085677 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381972 4.737899 43 H 6.825422 5.583466 6.725471 8.406027 9.388535 44 H 7.341775 8.396520 3.699605 4.735680 7.230593 45 H 8.036331 6.761507 7.502172 9.376748 11.223375 46 H 5.574411 4.970696 4.392893 6.073570 9.528896 47 H 9.776806 8.567553 8.855659 10.818040 13.326402 48 H 7.894959 7.254271 6.452390 8.137896 11.955062 41 42 43 44 45 41 H 0.000000 42 H 6.270889 0.000000 43 H 10.536962 7.685634 0.000000 44 H 5.904997 4.173174 9.360455 0.000000 45 H 11.717497 9.243596 2.261380 10.099049 0.000000 46 H 8.541895 7.991269 4.803784 7.415910 4.302299 47 H 13.269029 11.115795 4.711871 11.241904 2.453859 48 H 10.584792 10.119082 6.354712 8.923394 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691312 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376354409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3320 2889. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000497 -0.000002557 -0.000001860 2 9 0.000000348 -0.000002365 -0.000000647 3 9 -0.000000138 0.000000556 -0.000000117 4 8 -0.000000203 0.000001250 0.000000474 5 7 -0.000000278 -0.000000900 0.000002820 6 7 -0.000000017 -0.000000007 -0.000001127 7 7 -0.000000478 0.000000099 0.000002956 8 7 -0.000000342 -0.000001380 0.000004729 9 7 -0.000000459 0.000002892 0.000000003 10 6 0.000000010 -0.000000085 0.000000190 11 6 0.000000201 -0.000000362 -0.000001393 12 6 0.000000126 -0.000001278 0.000001174 13 6 -0.000000100 0.000000122 -0.000000136 14 6 0.000000202 0.000000859 -0.000002577 15 6 0.000000601 -0.000000987 -0.000001645 16 6 0.000000227 -0.000001057 -0.000000204 17 6 -0.000000216 0.000001413 0.000000363 18 6 0.000000050 -0.000000777 -0.000001473 19 6 0.000000182 -0.000000930 -0.000000291 20 6 -0.000000220 0.000001610 0.000000284 21 6 -0.000000262 -0.000002000 0.000003461 22 6 0.000000521 -0.000002390 -0.000001612 23 6 0.000000013 0.000000454 -0.000000129 24 6 0.000000181 -0.000000016 -0.000001075 25 6 -0.000000479 0.000000128 0.000004719 26 6 0.000000488 -0.000000663 -0.000001251 27 6 -0.000000136 0.000001485 -0.000000807 28 6 0.000000061 0.000000044 -0.000001044 29 6 -0.000000169 0.000002179 -0.000000277 30 6 -0.000000143 0.000001483 -0.000000486 31 6 -0.000000241 0.000002288 -0.000000329 32 1 0.000000440 -0.000001314 -0.000001866 33 1 0.000000004 -0.000001294 0.000001270 34 1 0.000000200 -0.000002353 0.000000787 35 1 0.000000023 0.000001816 -0.000002169 36 1 0.000000142 0.000001217 -0.000002566 37 1 0.000000349 0.000000591 -0.000003607 38 1 -0.000000354 0.000001310 0.000001616 39 1 -0.000000375 0.000002322 0.000000609 40 1 0.000000312 -0.000001855 -0.000000605 41 1 -0.000000437 0.000002639 0.000000500 42 1 0.000000006 -0.000002909 0.000003064 43 1 0.000000699 -0.000003035 -0.000001873 44 1 -0.000000763 0.000000818 0.000005393 45 1 0.000000414 -0.000001821 -0.000001627 46 1 -0.000000207 0.000001932 -0.000000444 47 1 0.000000178 -0.000000467 -0.000001181 48 1 -0.000000457 0.000003297 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005393 RMS 0.000001479 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 0.000000045 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= -7.28D-12 DEPred=-8.44D-12 R= 8.62D-01 Trust test= 8.62D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.70835289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 -0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00001 0.00001 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 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-0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.319505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785102 2.573018 2 9 0 -3.575946 -1.125944 1.748585 3 9 0 -7.051386 -1.125029 -1.411085 4 8 0 -0.882147 0.266431 -1.285302 5 7 0 -2.115588 2.064145 0.705488 6 7 0 1.549894 -1.023392 0.242611 7 7 0 -1.794342 2.768362 -0.416014 8 7 0 -3.442145 3.817354 0.726041 9 7 0 8.661450 1.011324 -1.651981 10 6 0 -1.571928 -0.220250 -0.149368 11 6 0 -0.893979 -1.578999 0.258537 12 6 0 -1.436424 0.809749 1.008309 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817069 -2.549943 -0.934173 15 6 0 0.478253 -1.405638 0.870549 16 6 0 -3.986881 -0.904008 0.469165 17 6 0 -3.548263 -0.266494 -1.777162 18 6 0 2.663828 -0.995034 1.065037 19 6 0 -5.327198 -1.132317 0.191435 20 6 0 -4.886034 -0.481850 -2.108333 21 6 0 -3.098633 2.706288 1.366341 22 6 0 2.423532 -1.376954 2.363749 23 6 0 -5.753535 -0.911340 -1.112614 24 6 0 3.958283 -0.571921 0.500205 25 6 0 -2.620976 3.804828 -0.356658 26 6 0 5.141471 -0.594480 1.261474 27 6 0 4.024913 -0.131196 -0.833867 28 6 0 6.350356 -0.188797 0.714236 29 6 0 5.229238 0.276425 -1.392251 30 6 0 6.403530 0.251210 -0.620687 31 6 0 7.648657 0.670289 -1.189752 32 1 0 -1.535275 -2.019413 1.026519 33 1 0 -0.376971 1.023146 1.163575 34 1 0 -1.864326 0.423991 1.932564 35 1 0 -0.165981 -2.147820 -1.711257 36 1 0 -1.809391 -2.719940 -1.358763 37 1 0 -0.415368 -3.512149 -0.605484 38 1 0 -1.066905 1.224717 -1.353734 39 1 0 -2.850957 0.060736 -2.538581 40 1 0 -6.007420 -1.468674 0.964115 41 1 0 -5.253118 -0.322721 -3.115599 42 1 0 -3.519728 2.338884 2.291374 43 1 0 3.112717 -1.438323 3.192795 44 1 0 -2.623613 4.572569 -1.117880 45 1 0 5.124530 -0.935553 2.290749 46 1 0 3.116987 -0.112083 -1.424279 47 1 0 7.255042 -0.211852 1.311666 48 1 0 5.267160 0.615200 -2.421805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463829 0.000000 3 F 8.794694 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155656 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759398 3.148490 4.814862 7 N 6.016610 4.798460 6.617036 2.801325 1.362676 8 N 7.243458 5.049722 6.482366 4.817482 2.198617 9 N 9.385264 12.879659 15.859232 9.579644 11.081996 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395888 2.406074 3.868409 12 C 3.743194 2.978669 6.412849 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157608 7.872741 3.048638 4.335279 16 C 5.267602 1.361998 3.602135 3.753326 3.516748 17 C 6.308919 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278467 10.026637 4.437266 5.686006 19 C 6.570215 2.343426 2.353921 4.888326 4.560270 20 C 7.450218 4.123955 2.364019 4.155528 4.698409 21 C 6.043810 3.880713 6.165820 4.230476 1.347388 22 C 1.724365 6.036155 10.202299 5.190742 5.932504 23 C 7.535931 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188019 5.226915 6.624417 25 C 7.160309 5.445780 6.711470 4.050451 2.100844 26 C 4.724800 8.747176 12.493591 6.596303 7.748697 27 C 4.999352 8.088983 11.135766 4.943798 6.700365 28 C 6.102536 10.023951 13.601478 7.517611 8.760595 29 C 6.319481 9.453188 12.360346 6.112329 7.844930 30 C 6.795676 10.348910 13.548193 7.315944 8.810269 31 C 8.223335 11.741039 14.810923 8.540893 10.043667 32 H 2.778626 2.341795 6.096664 3.316048 4.137060 33 H 3.341918 3.897981 7.469360 2.612436 2.077573 34 H 3.490576 2.316417 6.362785 3.368110 2.063723 35 H 4.398455 4.964132 6.967425 2.554004 5.232807 36 H 4.789699 3.913713 5.479506 3.127873 5.219421 37 H 3.803956 4.607046 7.098174 3.867519 5.975320 38 H 5.274531 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507870 2.342911 3.883091 40 H 6.964488 2.577775 2.617161 5.859939 5.262515 41 H 8.406664 5.207530 2.604387 4.775194 5.490167 42 H 5.950939 3.507537 6.178956 4.903520 2.135913 43 H 2.456338 6.849929 11.162564 6.238467 6.766768 44 H 8.093223 6.449543 7.221756 4.647963 3.142443 45 H 4.454132 8.719431 12.727624 7.093172 7.995658 46 H 4.932210 7.475983 10.218710 4.019410 6.054066 47 H 6.799630 10.878270 14.591818 8.554931 9.662107 48 H 7.142310 9.930975 12.481848 6.263167 8.147660 6 7 8 9 10 6 N 0.000000 7 N 5.098540 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674193 12.650130 0.000000 10 C 3.247224 3.008716 4.535007 10.416173 0.000000 11 C 2.506285 4.490570 5.986011 10.082960 1.572323 12 C 3.586753 2.448054 3.626055 10.444368 1.555466 13 C 4.697321 3.474567 4.468207 11.870328 1.542534 14 C 3.052490 5.432120 7.084476 10.150872 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542694 4.367731 4.759619 12.967191 2.584977 17 C 5.535665 3.760229 4.791148 12.277035 2.560811 18 C 1.384932 6.019298 7.781831 6.883250 4.474003 19 C 6.878145 5.297676 5.323389 14.271498 3.879441 20 C 6.873236 4.794411 5.348050 13.637160 3.858662 21 C 6.064824 2.209484 1.327574 12.258986 3.632193 22 C 2.321093 6.534615 8.004317 7.793689 4.859776 23 C 7.428948 5.449832 5.575277 14.552641 4.346410 24 C 2.463842 6.714883 8.607152 5.409099 5.579324 25 C 6.408353 1.327067 1.358938 11.695070 4.164699 26 C 3.757854 7.888484 9.665890 4.843251 6.870244 27 C 2.842629 6.515042 8.589605 4.844805 5.639247 28 C 4.895244 8.738327 10.580286 3.518583 7.969278 29 C 4.230824 7.516214 9.603032 3.519604 6.931617 30 C 5.091923 8.578057 10.557858 2.596063 8.003271 31 C 6.489618 9.704165 11.686752 1.164349 9.321731 32 H 3.335391 5.007076 6.147705 10.969637 2.149660 33 H 2.957922 2.747694 4.170650 9.466814 2.167435 34 H 4.075262 3.319155 3.931936 11.134895 2.198860 35 H 2.833049 5.338358 7.228898 9.375886 2.851616 36 H 4.089923 5.568704 7.053261 11.119660 2.787019 37 H 3.282595 6.432907 8.040892 10.195371 3.518846 38 H 3.801309 1.947133 4.085216 9.735265 1.947684 39 H 5.317693 3.599023 5.011929 11.585560 2.724556 40 H 7.604725 6.132476 5.880426 15.105300 4.740463 41 H 7.619022 5.367094 5.931108 14.054788 4.728656 42 H 6.418987 3.239036 2.154567 12.872201 4.037364 43 H 3.364248 7.402630 8.756324 7.762800 5.882147 44 H 7.112234 2.106055 2.154156 11.845690 5.001516 45 H 4.120753 8.301587 9.921006 5.643160 7.162987 46 H 2.462679 5.782276 7.942704 5.661711 4.860352 47 H 5.860904 9.682867 11.445840 3.501049 8.947072 48 H 4.858206 7.650106 9.798709 3.502963 7.255004 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172700 3.119691 1.398411 3.837469 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480237 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859827 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638766 6.242210 4.770083 2.452465 23 C 5.093241 5.108612 2.803935 5.204378 6.558387 24 C 4.961558 5.591963 7.085294 5.364141 3.597617 25 C 5.687404 3.498113 4.296534 6.631042 6.185483 26 C 6.196919 6.730873 8.383480 6.644464 4.749358 27 C 5.242612 5.839965 7.099689 5.413427 4.136186 28 C 7.390582 7.856049 9.488040 7.724264 5.998894 29 C 6.607684 7.104800 8.370355 6.689995 5.524623 30 C 7.574717 8.026859 9.489832 7.751244 6.330706 31 C 8.951730 9.348242 10.790279 9.061112 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784943 1.089108 2.836166 4.261363 3.156437 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426518 2.755106 3.806114 3.775409 39 H 3.787131 3.891318 2.134659 3.677835 4.985585 40 H 5.163070 5.107561 3.433475 5.631374 6.486654 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135834 2.885250 3.971679 6.450515 5.658979 43 H 4.968226 5.524534 7.246713 5.806099 3.512022 44 H 6.536661 4.482065 5.098840 7.350342 7.022419 45 H 6.384854 6.909186 8.651816 6.950467 4.881172 46 H 4.590377 5.244121 6.256771 4.654048 3.728597 47 H 8.329749 8.756556 10.470769 8.698819 6.895258 48 H 7.068124 7.532700 8.616763 7.017765 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870148 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824676 4.349852 6.855401 4.591492 5.043053 22 C 6.701233 7.351368 1.374866 8.053113 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850346 1.474339 9.307500 9.221416 25 C 4.972003 4.410596 7.279357 5.656805 5.155042 26 C 9.167899 9.211534 2.517488 10.536949 10.579184 27 C 8.153771 7.632897 2.490905 9.461262 9.008451 28 C 10.364847 10.207632 3.789930 11.727268 11.589185 29 C 9.476030 8.802696 3.773090 10.767124 10.168897 30 C 10.511087 10.032131 4.287209 11.839919 11.410728 31 C 11.858169 11.251384 5.718908 13.173075 12.621002 32 H 2.750481 3.871107 4.322418 3.982836 4.839315 33 H 4.150611 4.513114 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823942 4.176734 5.126413 35 H 4.571716 3.870861 4.128503 5.593715 5.021157 36 H 3.373484 3.036137 5.372131 4.159161 3.877709 37 H 4.551152 4.660702 4.313694 5.515864 5.606079 38 H 4.047306 2.925771 4.969519 5.108155 4.250591 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749003 4.831335 7.131288 4.441389 5.401921 43 H 7.622857 8.392991 2.219315 8.962922 9.643485 44 H 5.862602 4.970530 7.982503 6.447434 5.625540 45 H 9.291770 9.602754 2.749721 10.662292 10.943910 46 H 7.394404 6.676371 2.679861 8.657694 8.040708 47 H 11.294677 11.236336 4.664060 12.665502 12.616458 48 H 9.813408 8.882828 4.639856 11.050940 10.217099 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126495 8.897546 0.000000 24 C 7.829235 2.544865 9.850675 0.000000 25 C 2.098493 7.726483 5.711973 7.948383 0.000000 26 C 8.877239 3.035534 11.155171 1.407115 9.067957 27 C 7.977289 3.786962 9.813479 1.406565 7.738724 28 C 9.904047 4.421827 12.262284 2.431996 9.878291 29 C 9.103160 4.971236 11.050352 2.432367 8.668791 30 C 10.013331 5.234325 12.222428 2.813037 9.702557 31 C 11.233128 6.642327 13.495416 4.244750 10.769621 32 H 4.989170 4.227658 4.857719 5.705385 6.083889 33 H 3.206482 3.878623 6.150667 4.666769 3.883867 34 H 2.655749 4.670659 5.116851 6.078345 4.152483 35 H 6.452474 4.889324 5.753957 4.937973 6.579966 36 H 6.207438 5.794683 4.346020 6.429294 6.650976 37 H 7.053862 4.629768 5.959649 5.384822 7.646226 38 H 3.704293 5.724642 5.156100 5.649559 3.172739 39 H 4.723209 7.343026 3.376873 7.483330 4.339574 40 H 5.104227 8.546832 2.165152 10.016717 6.404863 41 H 5.822757 9.490291 2.146821 9.898791 5.619305 42 H 1.080736 7.009639 5.209701 8.222027 3.157343 43 H 7.687301 1.079842 9.870394 2.952232 8.541924 44 H 3.143247 8.543549 6.314246 8.509132 1.081153 45 H 9.040905 2.737801 11.398060 2.167582 9.459009 46 H 7.373243 4.053386 8.911908 2.150086 7.028955 47 H 10.757189 5.080141 13.251019 3.414197 10.791327 48 H 9.418556 5.912396 11.202679 3.414756 8.755641 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751478 4.969796 6.850375 6.206402 7.053699 34 H 7.111177 6.530277 8.327115 7.835486 8.654848 35 H 6.278458 4.732883 7.223810 5.923438 7.078359 36 H 7.726429 6.404391 8.791216 7.649943 8.764963 37 H 6.548036 5.585615 7.652539 6.843528 7.788483 38 H 6.978017 5.294844 7.828811 6.367273 7.569180 39 H 8.874042 7.086641 9.762543 8.163954 9.453049 40 H 11.187064 10.279557 12.426389 11.612938 12.629382 41 H 11.281849 9.556404 12.219909 10.639958 11.934464 42 H 9.202265 8.531708 10.309951 9.714280 10.550333 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625811 8.149170 10.322759 8.955412 10.020511 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370984 3.258468 0.000000 34 H 10.015307 2.626674 1.778357 0.000000 35 H 8.323598 3.063800 4.285347 4.772423 0.000000 36 H 10.048727 2.501089 4.735473 4.551940 1.775492 37 H 9.102893 2.479090 4.868259 4.902486 1.773788 38 H 8.734719 4.050845 2.617916 3.475169 3.509058 39 H 10.603433 4.332202 4.555524 4.593096 3.573693 40 H 13.989380 4.506361 6.160430 4.656748 6.460748 41 H 13.082461 5.818785 6.625670 6.125802 5.584096 42 H 11.816737 4.953046 3.588874 2.556543 6.884707 43 H 6.650392 5.160838 4.728052 5.461442 5.941630 44 H 10.988744 7.016919 4.780255 5.205038 7.180228 45 H 4.589536 6.864841 5.947566 7.128869 6.743527 46 H 4.604688 5.593555 4.493715 6.030693 3.873559 47 H 2.681454 8.978767 7.732708 9.162570 8.243641 48 H 2.681888 8.068782 6.699074 8.357942 6.136626 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195151 4.736504 2.437530 0.000000 40 H 4.958313 6.157148 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468420 7.229345 4.532606 5.381977 4.737904 43 H 6.825421 5.583463 6.725470 8.406024 9.388548 44 H 7.341776 8.396521 3.699606 4.735685 7.230593 45 H 8.036308 6.761470 7.502193 9.376749 11.223390 46 H 5.574443 4.970755 4.392831 6.073540 9.528880 47 H 9.776792 8.567533 8.855670 10.818037 13.326413 48 H 7.894986 7.254320 6.452338 8.137868 11.955047 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685647 0.000000 44 H 5.905002 4.173174 9.360460 0.000000 45 H 11.717498 9.243654 2.261384 10.099103 0.000000 46 H 8.541873 7.991201 4.803780 7.415816 4.302299 47 H 13.269026 11.115833 4.711872 11.241939 2.453860 48 H 10.584768 10.119019 6.354708 8.923300 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691307 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377803476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2243. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2467 955. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000658 -0.000002813 -0.000001981 2 9 0.000000428 -0.000002368 -0.000000577 3 9 0.000000001 0.000000580 -0.000000091 4 8 -0.000000257 0.000001257 0.000000546 5 7 -0.000000178 -0.000001168 0.000002496 6 7 0.000000319 -0.000000150 -0.000001275 7 7 -0.000000352 0.000000327 0.000003634 8 7 -0.000000485 -0.000001190 0.000004739 9 7 -0.000000302 0.000002929 -0.000000105 10 6 -0.000000016 -0.000000043 -0.000000033 11 6 0.000000278 -0.000000470 -0.000001536 12 6 -0.000000055 -0.000001331 0.000001175 13 6 0.000000049 0.000000079 0.000000215 14 6 0.000000186 0.000000910 -0.000002477 15 6 0.000000042 -0.000000765 -0.000001352 16 6 0.000000143 -0.000001032 -0.000000384 17 6 -0.000000223 0.000001442 0.000000291 18 6 0.000000485 -0.000000819 -0.000001304 19 6 0.000000163 -0.000000922 -0.000000412 20 6 -0.000000272 0.000001609 0.000000261 21 6 -0.000000103 -0.000001773 0.000003460 22 6 0.000000506 -0.000002081 -0.000001833 23 6 -0.000000120 0.000000384 0.000000025 24 6 0.000000106 -0.000000039 -0.000001068 25 6 -0.000000628 -0.000000091 0.000004388 26 6 -0.000000010 -0.000000721 -0.000001299 27 6 -0.000000091 0.000001345 -0.000000420 28 6 0.000000164 0.000000069 -0.000000969 29 6 -0.000000319 0.000002177 -0.000000427 30 6 -0.000000124 0.000001528 -0.000000622 31 6 -0.000000295 0.000002271 -0.000000215 32 1 0.000000367 -0.000001328 -0.000001842 33 1 0.000000039 -0.000001332 0.000001240 34 1 0.000000217 -0.000002327 0.000000858 35 1 0.000000032 0.000001791 -0.000002199 36 1 0.000000172 0.000001199 -0.000002566 37 1 0.000000385 0.000000579 -0.000003631 38 1 -0.000000381 0.000001287 0.000001534 39 1 -0.000000386 0.000002356 0.000000534 40 1 0.000000331 -0.000001839 -0.000000638 41 1 -0.000000393 0.000002645 0.000000503 42 1 0.000000026 -0.000002967 0.000003136 43 1 0.000000587 -0.000003038 -0.000001897 44 1 -0.000000788 0.000000869 0.000005389 45 1 0.000000468 -0.000001777 -0.000001656 46 1 -0.000000192 0.000001930 -0.000000487 47 1 0.000000240 -0.000000460 -0.000001145 48 1 -0.000000421 0.000003281 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001478 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 0.000000043 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= -4.55D-13 DEPred=-9.32D-12 R= 4.88D-02 Trust test= 4.88D-02 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.60340915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 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 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.948902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785100 2.573009 2 9 0 -3.575938 -1.125955 1.748582 3 9 0 -7.051389 -1.125028 -1.411078 4 8 0 -0.882152 0.266444 -1.285305 5 7 0 -2.115591 2.064144 0.705499 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794348 2.768370 -0.415997 8 7 0 -3.442158 3.817345 0.726061 9 7 0 8.661463 1.011298 -1.651979 10 6 0 -1.571930 -0.220245 -0.149372 11 6 0 -0.893977 -1.578995 0.258524 12 6 0 -1.436423 0.809748 1.008311 13 6 0 -3.058004 -0.467617 -0.480733 14 6 0 -0.817064 -2.549931 -0.934193 15 6 0 0.478253 -1.405635 0.870539 16 6 0 -3.986879 -0.904012 0.469164 17 6 0 -3.548269 -0.266483 -1.777160 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327196 -1.132323 0.191437 20 6 0 -4.886040 -0.481840 -2.108328 21 6 0 -3.098640 2.706278 1.366356 22 6 0 2.423528 -1.376949 2.363745 23 6 0 -5.753537 -0.911338 -1.112609 24 6 0 3.958286 -0.571921 0.500204 25 6 0 -2.620989 3.804830 -0.356638 26 6 0 5.141462 -0.594430 1.261492 27 6 0 4.024930 -0.131250 -0.833885 28 6 0 6.350349 -0.188753 0.714254 29 6 0 5.229257 0.276364 -1.392269 30 6 0 6.403538 0.251197 -0.620686 31 6 0 7.648668 0.670270 -1.189750 32 1 0 -1.535273 -2.019417 1.026501 33 1 0 -0.376971 1.023145 1.163574 34 1 0 -1.864322 0.423984 1.932566 35 1 0 -0.165977 -2.147800 -1.711275 36 1 0 -1.809385 -2.719929 -1.358784 37 1 0 -0.415358 -3.512138 -0.605511 38 1 0 -1.066913 1.224729 -1.353732 39 1 0 -2.850967 0.060754 -2.538580 40 1 0 -6.007414 -1.468686 0.964117 41 1 0 -5.253128 -0.322705 -3.115592 42 1 0 -3.519732 2.338867 2.291387 43 1 0 3.112710 -1.438320 3.192793 44 1 0 -2.623630 4.572575 -1.117855 45 1 0 5.124511 -0.935456 2.290783 46 1 0 3.117011 -0.112174 -1.424312 47 1 0 7.255027 -0.211770 1.311700 48 1 0 5.267189 0.615097 -2.421836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463816 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668650 4.289490 6.325464 0.000000 5 N 5.155645 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148499 4.814868 7 N 6.016602 4.798462 6.617040 2.801327 1.362676 8 N 7.243447 5.049719 6.482358 4.817481 2.198617 9 N 9.385265 12.879661 15.859244 9.579658 11.082016 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395887 2.406074 3.868410 12 C 3.743184 2.978669 6.412849 2.421378 1.458244 13 C 5.064392 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103216 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048641 4.335278 16 C 5.267592 1.361999 3.602135 3.753326 3.516749 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278460 10.026637 4.437272 5.686006 19 C 6.570205 2.343426 2.353921 4.888326 4.560271 20 C 7.450212 4.123955 2.364018 4.155528 4.698409 21 C 6.043798 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036143 10.202294 5.190744 5.932495 23 C 7.535923 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657018 11.188023 5.226924 6.624421 25 C 7.160301 5.445779 6.711467 4.050451 2.100844 26 C 4.724799 8.747162 12.493589 6.596302 7.748674 27 C 4.999352 8.088990 11.135779 4.943824 6.700407 28 C 6.102536 10.023940 13.601479 7.517614 8.760580 29 C 6.319481 9.453196 12.360360 6.112353 7.844972 30 C 6.795677 10.348909 13.548201 7.315957 8.810284 31 C 8.223336 11.741040 14.810933 8.540908 10.043685 32 H 2.778626 2.341792 6.096659 3.316047 4.137062 33 H 3.341911 3.897981 7.469359 2.612434 2.077573 34 H 3.490562 2.316418 6.362787 3.368110 2.063723 35 H 4.398460 4.964133 6.967430 2.554003 5.232807 36 H 4.789701 3.913718 5.479511 3.127872 5.219424 37 H 3.803963 4.607048 7.098178 3.867518 5.975321 38 H 5.274530 4.630904 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964476 2.577775 2.617161 5.859939 5.262515 41 H 8.406660 5.207530 2.604387 4.775194 5.490167 42 H 5.950925 3.507533 6.178949 4.903518 2.135913 43 H 2.456337 6.849915 11.162556 6.238469 6.766758 44 H 8.093216 6.449542 7.221753 4.647962 3.142443 45 H 4.454132 8.719409 12.727617 7.093163 7.995611 46 H 4.932211 7.476000 10.218728 4.019451 6.054138 47 H 6.799630 10.878254 14.591816 8.554929 9.662077 48 H 7.142311 9.930990 12.481868 6.263199 8.147724 6 7 8 9 10 6 N 0.000000 7 N 5.098548 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674218 12.650163 0.000000 10 C 3.247228 3.008717 4.535005 10.416182 0.000000 11 C 2.506286 4.490572 5.986010 10.082960 1.572324 12 C 3.586756 2.448054 3.626056 10.444380 1.555467 13 C 4.697324 3.474569 4.468202 11.870338 1.542534 14 C 3.052487 5.432121 7.084474 10.150864 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759614 12.967198 2.584976 17 C 5.535671 3.760231 4.791140 12.277050 2.560811 18 C 1.384932 6.019300 7.781833 6.883251 4.474004 19 C 6.878146 5.297679 5.323383 14.271506 3.879441 20 C 6.873241 4.794414 5.348041 13.637176 3.858662 21 C 6.064829 2.209483 1.327574 12.259010 3.632191 22 C 2.321093 6.534609 8.004309 7.793689 4.859774 23 C 7.428951 5.449835 5.575270 14.552652 4.346410 24 C 2.463842 6.714891 8.607162 5.409099 5.579328 25 C 6.408362 1.327067 1.358938 11.695104 4.164698 26 C 3.757855 7.888463 9.665866 4.843252 6.870238 27 C 2.842627 6.515092 8.589659 4.844805 5.639265 28 C 4.895245 8.738315 10.580273 3.518584 7.969275 29 C 4.230823 7.516264 9.603089 3.519605 6.931634 30 C 5.091923 8.578076 10.557882 2.596063 8.003279 31 C 6.489618 9.704189 11.686781 1.164350 9.321740 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957925 2.747693 4.170653 9.466825 2.167434 34 H 4.075262 3.319155 3.931936 11.134902 2.198861 35 H 2.833048 5.338358 7.228896 9.375879 2.851616 36 H 4.089922 5.568707 7.053260 11.119653 2.787021 37 H 3.282588 6.432909 8.040891 10.195355 3.518847 38 H 3.801320 1.947136 4.085216 9.735287 1.947685 39 H 5.317702 3.599026 5.011922 11.585579 2.724557 40 H 7.604724 6.132479 5.880420 15.105305 4.740463 41 H 7.619029 5.367096 5.931099 14.054806 4.728656 42 H 6.418990 3.239036 2.154567 12.872221 4.037362 43 H 3.364248 7.402623 8.756316 7.762803 5.882144 44 H 7.112244 2.106055 2.154156 11.845729 5.001515 45 H 4.120756 8.301542 9.920952 5.643160 7.162974 46 H 2.462676 5.782360 7.942791 5.661711 4.860383 47 H 5.860905 9.682838 11.445807 3.501050 8.947065 48 H 4.858204 7.650182 9.798795 3.502963 7.255029 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837472 4.511112 17 C 3.593323 3.657460 1.400549 3.658444 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859830 5.851421 20 C 4.768889 4.825090 2.447648 4.712978 6.205053 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638757 6.242206 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591964 7.085297 5.364138 3.597617 25 C 5.687404 3.498113 4.296532 6.631041 6.185484 26 C 6.196921 6.730853 8.383476 6.644475 4.749359 27 C 5.242610 5.839995 7.099705 5.413407 4.136185 28 C 7.390584 7.856036 9.488039 7.724270 5.998895 29 C 6.607682 7.104828 8.370371 6.689975 5.524623 30 C 7.574717 8.026868 9.489840 7.751238 6.330706 31 C 8.951730 9.348252 10.790288 9.061105 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175690 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677838 4.985588 40 H 5.163068 5.107561 3.433475 5.631377 6.486649 41 H 5.653771 5.732039 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658975 43 H 4.968225 5.524525 7.246707 5.806101 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022420 45 H 6.384858 6.909148 8.651805 6.950490 4.881175 46 H 4.590373 5.244174 6.256796 4.654012 3.728596 47 H 8.329751 8.756532 10.470763 8.698832 6.895259 48 H 7.068121 7.532744 8.616786 7.017736 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349847 6.855401 4.591488 5.043047 22 C 6.701225 7.351367 1.374866 8.053104 8.615709 23 C 2.371317 2.391793 8.694893 1.389653 1.388696 24 C 7.952162 7.850353 1.474339 9.307500 9.221423 25 C 4.972001 4.410592 7.279361 5.656803 5.155037 26 C 9.167891 9.211535 2.517488 10.536942 10.579185 27 C 8.153782 7.632915 2.490904 9.461273 9.008468 28 C 10.364842 10.207637 3.789930 11.727265 11.589190 29 C 9.476042 8.802715 3.773090 10.767136 10.168916 30 C 10.511091 10.032143 4.287209 11.839924 11.410740 31 C 11.858175 11.251399 5.718908 13.173081 12.621016 32 H 2.750477 3.871104 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650918 5.485966 5.770791 34 H 2.900063 4.132129 4.823936 4.176736 5.126414 35 H 4.571719 3.870866 4.128506 5.593719 5.021163 36 H 3.373489 3.036141 5.372132 4.159167 3.877714 37 H 4.551155 4.660705 4.313691 5.515868 5.606083 38 H 4.047306 2.925770 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748998 4.831329 7.131285 4.441383 5.401914 43 H 7.622847 8.392990 2.219315 8.962912 9.643481 44 H 5.862600 4.970526 7.982509 6.447432 5.625535 45 H 9.291754 9.602750 2.749722 10.662279 10.943906 46 H 7.394425 6.676397 2.679860 8.657713 8.040732 47 H 11.294667 11.236337 4.664059 12.665494 12.616459 48 H 9.813427 8.882855 4.639856 11.050958 10.217124 21 22 23 24 25 21 C 0.000000 22 C 6.939875 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829240 2.544865 9.850679 0.000000 25 C 2.098493 7.726478 5.711969 7.948394 0.000000 26 C 8.877215 3.035533 11.155169 1.407115 9.067936 27 C 7.977335 3.786963 9.813493 1.406565 7.738780 28 C 9.904032 4.421827 12.262285 2.431996 9.878280 29 C 9.103206 4.971237 11.050367 2.432367 8.668850 30 C 10.013348 5.234326 12.222437 2.813037 9.702582 31 C 11.233149 6.642328 13.495427 4.244750 10.769652 32 H 4.989169 4.227658 4.857714 5.705385 6.083888 33 H 3.206484 3.878615 6.150667 4.666770 3.883868 34 H 2.655749 4.670646 5.116852 6.078342 4.152483 35 H 6.452473 4.889329 5.753962 4.937973 6.579964 36 H 6.207439 5.794685 4.346026 6.429292 6.650975 37 H 7.053862 4.629772 5.959653 5.384816 7.646225 38 H 3.704292 5.724644 5.156100 5.649571 3.172738 39 H 4.723205 7.343029 3.376873 7.483341 4.339569 40 H 5.104224 8.546822 2.165152 10.016715 6.404861 41 H 5.822751 9.490291 2.146821 9.898800 5.619300 42 H 1.080736 7.009626 5.209694 8.222030 3.157344 43 H 7.687290 1.079842 9.870387 2.952233 8.541918 44 H 3.143247 8.543546 6.314242 8.509146 1.081153 45 H 9.040852 2.737799 11.398052 2.167582 9.458959 46 H 7.373318 4.053387 8.911928 2.150086 7.029046 47 H 10.757156 5.080140 13.251016 3.414197 10.791298 48 H 9.418627 5.912397 11.202700 3.414756 8.755729 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751455 4.969829 6.850360 6.206433 7.053707 34 H 7.111154 6.530300 8.327098 7.835508 8.654851 35 H 6.278472 4.732862 7.223819 5.923418 7.078354 36 H 7.726439 6.404374 8.791223 7.649926 8.764958 37 H 6.548051 5.585581 7.652546 6.843495 7.788470 38 H 6.978012 5.294883 7.828811 6.367311 7.569198 39 H 8.874048 7.086663 9.762551 8.163978 9.453065 40 H 11.187055 10.279566 12.426383 11.612947 12.629384 41 H 11.281853 9.556422 12.219917 10.639978 11.934479 42 H 9.202238 8.531748 10.309933 9.714322 10.550347 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625792 8.149230 10.322750 8.955477 10.020541 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370994 3.258471 0.000000 34 H 10.015313 2.626677 1.778357 0.000000 35 H 8.323592 3.063800 4.285344 4.772423 0.000000 36 H 10.048721 2.501088 4.735473 4.551944 1.775492 37 H 9.102878 2.479090 4.868257 4.902488 1.773788 38 H 8.734740 4.050846 2.617917 3.475170 3.509056 39 H 10.603452 4.332201 4.555524 4.593098 3.573698 40 H 13.989384 4.506356 6.160430 4.656749 6.460751 41 H 13.082478 5.818782 6.625669 6.125803 5.584102 42 H 11.816755 4.953045 3.588876 2.556543 6.884705 43 H 6.650395 5.160837 4.728045 5.461427 5.941635 44 H 10.988779 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864845 5.947522 7.128827 6.743553 46 H 4.604688 5.593551 4.493775 6.030736 3.873517 47 H 2.681454 8.978769 7.732680 9.162542 8.243657 48 H 2.681888 8.068778 6.699121 8.357978 6.136595 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736508 2.437529 0.000000 40 H 4.958319 6.157152 6.085677 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381972 4.737898 43 H 6.825422 5.583466 6.725471 8.406027 9.388535 44 H 7.341775 8.396520 3.699605 4.735681 7.230591 45 H 8.036330 6.761505 7.502174 9.376749 11.223374 46 H 5.574411 4.970697 4.392894 6.073571 9.528896 47 H 9.776805 8.567551 8.855662 10.818042 13.326403 48 H 7.894959 7.254271 6.452391 8.137898 11.955063 41 42 43 44 45 41 H 0.000000 42 H 6.270890 0.000000 43 H 10.536962 7.685633 0.000000 44 H 5.904997 4.173174 9.360456 0.000000 45 H 11.717498 9.243599 2.261380 10.099054 0.000000 46 H 8.541896 7.991269 4.803784 7.415912 4.302299 47 H 13.269031 11.115798 4.711871 11.241910 2.453859 48 H 10.584793 10.119083 6.354712 8.923398 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691313 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376222486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2489. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3438 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2818. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2329 1838. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000551 -0.000002549 -0.000001872 2 9 0.000000349 -0.000002375 -0.000000591 3 9 -0.000000116 0.000000562 -0.000000108 4 8 -0.000000203 0.000001244 0.000000478 5 7 -0.000000115 -0.000001015 0.000002728 6 7 0.000000008 0.000000014 -0.000001175 7 7 -0.000000557 0.000000064 0.000003088 8 7 -0.000000338 -0.000001243 0.000004591 9 7 -0.000000459 0.000002893 0.000000004 10 6 0.000000015 -0.000000073 0.000000239 11 6 0.000000181 -0.000000339 -0.000001409 12 6 0.000000098 -0.000001230 0.000001173 13 6 -0.000000064 0.000000118 -0.000000162 14 6 0.000000202 0.000000855 -0.000002576 15 6 0.000000546 -0.000001011 -0.000001623 16 6 0.000000187 -0.000001065 -0.000000240 17 6 -0.000000259 0.000001413 0.000000334 18 6 0.000000058 -0.000000808 -0.000001362 19 6 0.000000151 -0.000000929 -0.000000316 20 6 -0.000000229 0.000001599 0.000000318 21 6 -0.000000218 -0.000002013 0.000003413 22 6 0.000000516 -0.000002386 -0.000001625 23 6 0.000000039 0.000000461 -0.000000150 24 6 0.000000154 -0.000000016 -0.000001107 25 6 -0.000000532 0.000000145 0.000004773 26 6 0.000000527 -0.000000657 -0.000001246 27 6 -0.000000139 0.000001490 -0.000000816 28 6 0.000000076 0.000000052 -0.000001055 29 6 -0.000000177 0.000002174 -0.000000272 30 6 -0.000000137 0.000001474 -0.000000459 31 6 -0.000000244 0.000002288 -0.000000330 32 1 0.000000442 -0.000001318 -0.000001863 33 1 -0.000000001 -0.000001299 0.000001270 34 1 0.000000207 -0.000002351 0.000000789 35 1 0.000000031 0.000001821 -0.000002180 36 1 0.000000137 0.000001217 -0.000002568 37 1 0.000000353 0.000000584 -0.000003605 38 1 -0.000000349 0.000001317 0.000001598 39 1 -0.000000376 0.000002323 0.000000616 40 1 0.000000315 -0.000001855 -0.000000602 41 1 -0.000000431 0.000002637 0.000000511 42 1 -0.000000029 -0.000002938 0.000003141 43 1 0.000000675 -0.000003030 -0.000001902 44 1 -0.000000765 0.000000810 0.000005404 45 1 0.000000415 -0.000001822 -0.000001621 46 1 -0.000000205 0.000001933 -0.000000445 47 1 0.000000165 -0.000000467 -0.000001189 48 1 -0.000000456 0.000003300 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005404 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000044 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= 2.68D-11 DEPred=-8.95D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.76448908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 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0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.925142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785103 2.573019 2 9 0 -3.575947 -1.125944 1.748586 3 9 0 -7.051386 -1.125028 -1.411086 4 8 0 -0.882147 0.266429 -1.285301 5 7 0 -2.115586 2.064145 0.705487 6 7 0 1.549894 -1.023393 0.242612 7 7 0 -1.794340 2.768362 -0.416014 8 7 0 -3.442142 3.817355 0.726038 9 7 0 8.661448 1.011328 -1.651982 10 6 0 -1.571928 -0.220251 -0.149367 11 6 0 -0.893979 -1.579000 0.258538 12 6 0 -1.436424 0.809749 1.008310 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817070 -2.549945 -0.934171 15 6 0 0.478253 -1.405639 0.870550 16 6 0 -3.986882 -0.904008 0.469165 17 6 0 -3.548263 -0.266495 -1.777162 18 6 0 2.663827 -0.995035 1.065038 19 6 0 -5.327199 -1.132317 0.191434 20 6 0 -4.886033 -0.481850 -2.108333 21 6 0 -3.098632 2.706289 1.366340 22 6 0 2.423532 -1.376955 2.363750 23 6 0 -5.753535 -0.911340 -1.112615 24 6 0 3.958283 -0.571921 0.500205 25 6 0 -2.620972 3.804828 -0.356659 26 6 0 5.141471 -0.594482 1.261473 27 6 0 4.024911 -0.131193 -0.833866 28 6 0 6.350356 -0.188798 0.714234 29 6 0 5.229236 0.276429 -1.392251 30 6 0 6.403529 0.251212 -0.620687 31 6 0 7.648656 0.670292 -1.189752 32 1 0 -1.535275 -2.019413 1.026520 33 1 0 -0.376971 1.023144 1.163576 34 1 0 -1.864327 0.423991 1.932565 35 1 0 -0.165982 -2.147822 -1.711256 36 1 0 -1.809392 -2.719942 -1.358761 37 1 0 -0.415369 -3.512151 -0.605482 38 1 0 -1.066904 1.224715 -1.353734 39 1 0 -2.850956 0.060735 -2.538581 40 1 0 -6.007421 -1.468674 0.964114 41 1 0 -5.253117 -0.322721 -3.115600 42 1 0 -3.519727 2.338886 2.291372 43 1 0 3.112717 -1.438323 3.192795 44 1 0 -2.623608 4.572569 -1.117881 45 1 0 5.124531 -0.935558 2.290747 46 1 0 3.116984 -0.112077 -1.424277 47 1 0 7.255042 -0.211855 1.311664 48 1 0 5.267157 0.615207 -2.421804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463832 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155656 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759398 3.148489 4.814861 7 N 6.016610 4.798462 6.617037 2.801325 1.362676 8 N 7.243459 5.049724 6.482368 4.817482 2.198617 9 N 9.385264 12.879660 15.859230 9.579641 11.081992 10 C 3.912039 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743195 2.978670 6.412849 2.421378 1.458244 13 C 5.064399 2.381494 4.152692 2.433210 2.950442 14 C 3.921298 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157609 7.872741 3.048638 4.335279 16 C 5.267604 1.361998 3.602135 3.753326 3.516749 17 C 6.308920 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278468 10.026637 4.437264 5.686005 19 C 6.570217 2.343426 2.353921 4.888326 4.560271 20 C 7.450219 4.123955 2.364018 4.155527 4.698409 21 C 6.043812 3.880715 6.165821 4.230476 1.347388 22 C 1.724365 6.036157 10.202300 5.190742 5.932504 23 C 7.535932 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657024 11.188018 5.226913 6.624415 25 C 7.160309 5.445782 6.711472 4.050451 2.100844 26 C 4.724800 8.747177 12.493591 6.596302 7.748697 27 C 4.999352 8.088982 11.135764 4.943796 6.700360 28 C 6.102536 10.023952 13.601477 7.517610 8.760594 29 C 6.319481 9.453188 12.360344 6.112327 7.844925 30 C 6.795676 10.348911 13.548191 7.315942 8.810266 31 C 8.223335 11.741039 14.810921 8.540891 10.043664 32 H 2.778626 2.341796 6.096665 3.316048 4.137061 33 H 3.341918 3.897982 7.469360 2.612436 2.077573 34 H 3.490578 2.316418 6.362785 3.368110 2.063723 35 H 4.398455 4.964131 6.967424 2.554004 5.232807 36 H 4.789699 3.913713 5.479506 3.127873 5.219421 37 H 3.803956 4.607046 7.098174 3.867519 5.975320 38 H 5.274531 4.630905 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507870 2.342910 3.883091 40 H 6.964490 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950942 3.507538 6.178957 4.903520 2.135913 43 H 2.456338 6.849931 11.162565 6.238467 6.766767 44 H 8.093223 6.449545 7.221758 4.647962 3.142443 45 H 4.454132 8.719433 12.727625 7.093171 7.995660 46 H 4.932210 7.475983 10.218708 4.019406 6.054059 47 H 6.799630 10.878272 14.591818 8.554930 9.662107 48 H 7.142310 9.930974 12.481845 6.263163 8.147654 6 7 8 9 10 6 N 0.000000 7 N 5.098538 0.000000 8 N 6.970434 2.262725 0.000000 9 N 7.635691 10.674187 12.650124 0.000000 10 C 3.247223 3.008716 4.535007 10.416171 0.000000 11 C 2.506285 4.490570 5.986011 10.082960 1.572323 12 C 3.586752 2.448054 3.626056 10.444367 1.555466 13 C 4.697320 3.474568 4.468208 11.870326 1.542534 14 C 3.052490 5.432120 7.084476 10.150873 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542694 4.367732 4.759621 12.967190 2.584977 17 C 5.535664 3.760229 4.791148 12.277033 2.560811 18 C 1.384932 6.019296 7.781830 6.883251 4.474002 19 C 6.878146 5.297677 5.323391 14.271497 3.879442 20 C 6.873235 4.794412 5.348051 13.637158 3.858662 21 C 6.064823 2.209483 1.327574 12.258982 3.632193 22 C 2.321093 6.534614 8.004317 7.793689 4.859776 23 C 7.428948 5.449833 5.575279 14.552639 4.346410 24 C 2.463842 6.714880 8.607150 5.409099 5.579323 25 C 6.408351 1.327067 1.358938 11.695063 4.164699 26 C 3.757854 7.888482 9.665889 4.843251 6.870244 27 C 2.842629 6.515036 8.589599 4.844805 5.639245 28 C 4.895244 8.738324 10.580284 3.518583 7.969277 29 C 4.230824 7.516208 9.603025 3.519604 6.931615 30 C 5.091923 8.578052 10.557853 2.596063 8.003270 31 C 6.489617 9.704160 11.686746 1.164349 9.321729 32 H 3.335391 5.007076 6.147706 10.969637 2.149660 33 H 2.957921 2.747694 4.170650 9.466812 2.167435 34 H 4.075262 3.319156 3.931936 11.134895 2.198860 35 H 2.833049 5.338357 7.228897 9.375887 2.851616 36 H 4.089924 5.568705 7.053262 11.119660 2.787019 37 H 3.282596 6.432907 8.040893 10.195372 3.518846 38 H 3.801308 1.947133 4.085216 9.735262 1.947685 39 H 5.317691 3.599023 5.011929 11.585557 2.724556 40 H 7.604725 6.132477 5.880428 15.105300 4.740464 41 H 7.619021 5.367094 5.931108 14.054785 4.728656 42 H 6.418987 3.239036 2.154567 12.872198 4.037364 43 H 3.364248 7.402628 8.756324 7.762800 5.882147 44 H 7.112232 2.106055 2.154156 11.845682 5.001517 45 H 4.120753 8.301588 9.921007 5.643160 7.162988 46 H 2.462679 5.782268 7.942697 5.661711 4.860350 47 H 5.860903 9.682865 11.445839 3.501049 8.947072 48 H 4.858206 7.650098 9.798701 3.502963 7.255001 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480236 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638766 6.242211 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591962 7.085293 5.364141 3.597617 25 C 5.687405 3.498113 4.296535 6.631042 6.185483 26 C 6.196920 6.730873 8.383480 6.644464 4.749358 27 C 5.242612 5.839962 7.099687 5.413428 4.136186 28 C 7.390582 7.856049 9.488040 7.724263 5.998894 29 C 6.607684 7.104797 8.370353 6.689996 5.524623 30 C 7.574717 8.026858 9.489831 7.751245 6.330706 31 C 8.951730 9.348240 10.790278 9.061113 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985584 40 H 5.163070 5.107561 3.433475 5.631374 6.486655 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658979 43 H 4.968226 5.524535 7.246713 5.806099 3.512022 44 H 6.536661 4.482065 5.098841 7.350342 7.022418 45 H 6.384854 6.909187 8.651817 6.950466 4.881172 46 H 4.590376 5.244117 6.256769 4.654050 3.728597 47 H 8.329749 8.756556 10.470769 8.698818 6.895258 48 H 7.068124 7.532696 8.616760 7.017767 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870148 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824677 4.349852 6.855400 4.591494 5.043053 22 C 6.701234 7.351368 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850344 1.474339 9.307500 9.221415 25 C 4.972005 4.410597 7.279355 5.656807 5.155043 26 C 9.167900 9.211533 2.517488 10.536949 10.579183 27 C 8.153770 7.632895 2.490905 9.461261 9.008449 28 C 10.364847 10.207631 3.789930 11.727269 11.589184 29 C 9.476029 8.802693 3.773090 10.767123 10.168895 30 C 10.511087 10.032129 4.287209 11.839918 11.410726 31 C 11.858169 11.251382 5.718908 13.173074 12.621000 32 H 2.750482 3.871108 4.322418 3.982837 4.839316 33 H 4.150612 4.513114 3.650919 5.485966 5.770792 34 H 2.900062 4.132128 4.823943 4.176735 5.126413 35 H 4.571716 3.870860 4.128504 5.593714 5.021157 36 H 3.373483 3.036138 5.372132 4.159161 3.877709 37 H 4.551152 4.660702 4.313694 5.515865 5.606079 38 H 4.047307 2.925771 4.969517 5.108156 4.250591 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831335 7.131288 4.441390 5.401921 43 H 7.622858 8.392991 2.219315 8.962923 9.643485 44 H 5.862604 4.970530 7.982500 6.447436 5.625541 45 H 9.291771 9.602754 2.749721 10.662293 10.943910 46 H 7.394403 6.676368 2.679861 8.657693 8.040705 47 H 11.294678 11.236335 4.664060 12.665503 12.616457 48 H 9.813406 8.882825 4.639856 11.050938 10.217096 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829233 2.544865 9.850675 0.000000 25 C 2.098493 7.726482 5.711975 7.948380 0.000000 26 C 8.877240 3.035534 11.155171 1.407115 9.067955 27 C 7.977285 3.786962 9.813478 1.406565 7.738718 28 C 9.904046 4.421827 12.262284 2.431996 9.878288 29 C 9.103155 4.971236 11.050350 2.432367 8.668784 30 C 10.013328 5.234325 12.222427 2.813037 9.702552 31 C 11.233124 6.642327 13.495415 4.244750 10.769615 32 H 4.989171 4.227658 4.857720 5.705385 6.083889 33 H 3.206482 3.878623 6.150667 4.666768 3.883867 34 H 2.655749 4.670660 5.116851 6.078345 4.152483 35 H 6.452474 4.889324 5.753956 4.937973 6.579965 36 H 6.207439 5.794683 4.346020 6.429294 6.650976 37 H 7.053863 4.629768 5.959650 5.384823 7.646226 38 H 3.704292 5.724641 5.156101 5.649557 3.172738 39 H 4.723209 7.343025 3.376873 7.483328 4.339574 40 H 5.104229 8.546834 2.165152 10.016717 6.404865 41 H 5.822757 9.490291 2.146821 9.898789 5.619306 42 H 1.080737 7.009640 5.209702 8.222026 3.157343 43 H 7.687301 1.079842 9.870395 2.952232 8.541923 44 H 3.143247 8.543548 6.314248 8.509128 1.081153 45 H 9.040907 2.737801 11.398061 2.167582 9.459009 46 H 7.373236 4.053386 8.911906 2.150086 7.028947 47 H 10.757189 5.080141 13.251018 3.414197 10.791325 48 H 9.418549 5.912396 11.202677 3.414756 8.755631 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751478 4.969793 6.850375 6.206399 7.053698 34 H 7.111179 6.530275 8.327116 7.835484 8.654848 35 H 6.278458 4.732884 7.223810 5.923439 7.078359 36 H 7.726429 6.404392 8.791216 7.649944 8.764963 37 H 6.548036 5.585617 7.652538 6.843530 7.788484 38 H 6.978016 5.294840 7.828809 6.367269 7.569176 39 H 8.874041 7.086638 9.762541 8.163951 9.453046 40 H 11.187065 10.279556 12.426390 11.612937 12.629381 41 H 11.281848 9.556402 12.219908 10.639955 11.934462 42 H 9.202266 8.531704 10.309951 9.714277 10.550331 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625808 8.149162 10.322755 8.955403 10.020505 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370982 3.258467 0.000000 34 H 10.015307 2.626674 1.778357 0.000000 35 H 8.323598 3.063800 4.285347 4.772423 0.000000 36 H 10.048727 2.501089 4.735473 4.551940 1.775492 37 H 9.102894 2.479090 4.868258 4.902487 1.773788 38 H 8.734716 4.050845 2.617917 3.475169 3.509058 39 H 10.603430 4.332202 4.555524 4.593096 3.573692 40 H 13.989380 4.506362 6.160431 4.656748 6.460747 41 H 13.082458 5.818786 6.625670 6.125801 5.584095 42 H 11.816734 4.953047 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728052 5.461444 5.941630 44 H 10.988736 7.016919 4.780255 5.205038 7.180227 45 H 4.589536 6.864841 5.947568 7.128872 6.743526 46 H 4.604688 5.593555 4.493711 6.030690 3.873561 47 H 2.681454 8.978767 7.732709 9.162572 8.243641 48 H 2.681888 8.068782 6.699070 8.357939 6.136628 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195151 4.736504 2.437530 0.000000 40 H 4.958313 6.157149 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381977 4.737906 43 H 6.825421 5.583463 6.725469 8.406024 9.388549 44 H 7.341776 8.396521 3.699605 4.735685 7.230595 45 H 8.036307 6.761469 7.502193 9.376748 11.223392 46 H 5.574445 4.970758 4.392825 6.073536 9.528879 47 H 9.776791 8.567532 8.855669 10.818035 13.326415 48 H 7.894987 7.254323 6.452333 8.137864 11.955045 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685648 0.000000 44 H 5.905003 4.173174 9.360458 0.000000 45 H 11.717498 9.243657 2.261384 10.099103 0.000000 46 H 8.541870 7.991196 4.803780 7.415806 4.302299 47 H 13.269025 11.115834 4.711872 11.241936 2.453860 48 H 10.584764 10.119013 6.354708 8.923289 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691305 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377819769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000630 -0.000002822 -0.000001977 2 9 0.000000437 -0.000002355 -0.000000639 3 9 -0.000000024 0.000000574 -0.000000100 4 8 -0.000000260 0.000001271 0.000000541 5 7 -0.000000324 -0.000001030 0.000002529 6 7 0.000000309 -0.000000168 -0.000001270 7 7 -0.000000278 0.000000337 0.000003550 8 7 -0.000000499 -0.000001302 0.000004867 9 7 -0.000000314 0.000002925 -0.000000100 10 6 -0.000000023 -0.000000053 -0.000000079 11 6 0.000000291 -0.000000490 -0.000001529 12 6 -0.000000048 -0.000001363 0.000001177 13 6 0.000000014 0.000000079 0.000000246 14 6 0.000000182 0.000000912 -0.000002474 15 6 0.000000071 -0.000000740 -0.000001335 16 6 0.000000194 -0.000001022 -0.000000348 17 6 -0.000000181 0.000001442 0.000000321 18 6 0.000000469 -0.000000796 -0.000001371 19 6 0.000000196 -0.000000925 -0.000000383 20 6 -0.000000258 0.000001621 0.000000228 21 6 -0.000000135 -0.000001786 0.000003529 22 6 0.000000497 -0.000002085 -0.000001821 23 6 -0.000000148 0.000000380 0.000000038 24 6 0.000000130 -0.000000038 -0.000001043 25 6 -0.000000571 -0.000000128 0.000004328 26 6 -0.000000027 -0.000000722 -0.000001302 27 6 -0.000000084 0.000001343 -0.000000424 28 6 0.000000152 0.000000064 -0.000000962 29 6 -0.000000316 0.000002183 -0.000000437 30 6 -0.000000147 0.000001525 -0.000000624 31 6 -0.000000263 0.000002281 -0.000000228 32 1 0.000000361 -0.000001326 -0.000001843 33 1 0.000000042 -0.000001332 0.000001238 34 1 0.000000209 -0.000002329 0.000000857 35 1 0.000000027 0.000001787 -0.000002192 36 1 0.000000176 0.000001198 -0.000002565 37 1 0.000000383 0.000000583 -0.000003632 38 1 -0.000000381 0.000001284 0.000001545 39 1 -0.000000392 0.000002354 0.000000527 40 1 0.000000327 -0.000001840 -0.000000639 41 1 -0.000000397 0.000002647 0.000000492 42 1 0.000000057 -0.000002940 0.000003068 43 1 0.000000604 -0.000003045 -0.000001872 44 1 -0.000000787 0.000000878 0.000005378 45 1 0.000000466 -0.000001776 -0.000001659 46 1 -0.000000197 0.000001928 -0.000000488 47 1 0.000000246 -0.000000460 -0.000001141 48 1 -0.000000420 0.000003277 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005378 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000047 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= -2.46D-11 DEPred=-9.93D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.23086224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 -0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 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0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.141687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785098 2.573008 2 9 0 -3.575937 -1.125955 1.748581 3 9 0 -7.051389 -1.125029 -1.411076 4 8 0 -0.882153 0.266446 -1.285305 5 7 0 -2.115592 2.064144 0.705500 6 7 0 1.549898 -1.023391 0.242603 7 7 0 -1.794351 2.768371 -0.415996 8 7 0 -3.442161 3.817344 0.726063 9 7 0 8.661466 1.011293 -1.651979 10 6 0 -1.571930 -0.220244 -0.149372 11 6 0 -0.893976 -1.578994 0.258522 12 6 0 -1.436424 0.809748 1.008311 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817063 -2.549929 -0.934195 15 6 0 0.478254 -1.405634 0.870538 16 6 0 -3.986878 -0.904012 0.469164 17 6 0 -3.548270 -0.266482 -1.777160 18 6 0 2.663828 -0.995030 1.065033 19 6 0 -5.327195 -1.132324 0.191437 20 6 0 -4.886041 -0.481839 -2.108327 21 6 0 -3.098642 2.706277 1.366358 22 6 0 2.423528 -1.376948 2.363745 23 6 0 -5.753537 -0.911339 -1.112608 24 6 0 3.958286 -0.571921 0.500204 25 6 0 -2.620993 3.804830 -0.356636 26 6 0 5.141462 -0.594427 1.261493 27 6 0 4.024932 -0.131254 -0.833886 28 6 0 6.350350 -0.188752 0.714256 29 6 0 5.229260 0.276358 -1.392270 30 6 0 6.403540 0.251195 -0.620686 31 6 0 7.648670 0.670266 -1.189749 32 1 0 -1.535272 -2.019416 1.026499 33 1 0 -0.376971 1.023146 1.163574 34 1 0 -1.864321 0.423984 1.932566 35 1 0 -0.165976 -2.147798 -1.711276 36 1 0 -1.809384 -2.719927 -1.358786 37 1 0 -0.415357 -3.512136 -0.605513 38 1 0 -1.066915 1.224731 -1.353732 39 1 0 -2.850968 0.060755 -2.538580 40 1 0 -6.007413 -1.468688 0.964117 41 1 0 -5.253129 -0.322705 -3.115592 42 1 0 -3.519733 2.338865 2.291389 43 1 0 3.112709 -1.438319 3.192793 44 1 0 -2.623635 4.572575 -1.117853 45 1 0 5.124509 -0.935450 2.290785 46 1 0 3.117014 -0.112180 -1.424314 47 1 0 7.255026 -0.211766 1.311703 48 1 0 5.267193 0.615088 -2.421839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463813 0.000000 3 F 8.794684 4.697042 0.000000 4 O 4.668650 4.289490 6.325464 0.000000 5 N 5.155644 3.660240 6.246023 2.952355 0.000000 6 N 2.575441 5.343470 8.759401 3.148500 4.814869 7 N 6.016602 4.798460 6.617039 2.801327 1.362676 8 N 7.243446 5.049717 6.482356 4.817481 2.198617 9 N 9.385265 12.879661 15.859246 9.579661 11.082021 10 C 3.912033 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743183 2.978668 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157600 7.872739 3.048642 4.335278 16 C 5.267590 1.361999 3.602135 3.753326 3.516748 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278459 10.026637 4.437273 5.686007 19 C 6.570203 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698408 21 C 6.043797 3.880710 6.165814 4.230475 1.347388 22 C 1.724365 6.036141 10.202293 5.190745 5.932495 23 C 7.535922 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657017 11.188023 5.226926 6.624424 25 C 7.160300 5.445777 6.711465 4.050451 2.100844 26 C 4.724799 8.747160 12.493589 6.596303 7.748675 27 C 4.999352 8.088991 11.135780 4.943827 6.700412 28 C 6.102536 10.023939 13.601479 7.517615 8.760582 29 C 6.319481 9.453196 12.360362 6.112356 7.844977 30 C 6.795677 10.348909 13.548203 7.315960 8.810287 31 C 8.223336 11.741039 14.810935 8.540910 10.043689 32 H 2.778626 2.341791 6.096658 3.316048 4.137061 33 H 3.341911 3.897980 7.469359 2.612434 2.077573 34 H 3.490560 2.316417 6.362786 3.368110 2.063723 35 H 4.398460 4.964133 6.967430 2.554004 5.232807 36 H 4.789702 3.913718 5.479511 3.127872 5.219424 37 H 3.803963 4.607047 7.098178 3.867519 5.975321 38 H 5.274530 4.630903 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883092 40 H 6.964474 2.577776 2.617161 5.859939 5.262514 41 H 8.406659 5.207530 2.604387 4.775195 5.490167 42 H 5.950923 3.507531 6.178948 4.903518 2.135913 43 H 2.456337 6.849912 11.162555 6.238470 6.766758 44 H 8.093215 6.449540 7.221751 4.647962 3.142443 45 H 4.454132 8.719406 12.727616 7.093163 7.995609 46 H 4.932211 7.476001 10.218731 4.019455 6.054145 47 H 6.799630 10.878252 14.591816 8.554930 9.662078 48 H 7.142311 9.930991 12.481871 6.263203 8.147732 6 7 8 9 10 6 N 0.000000 7 N 5.098550 0.000000 8 N 6.970445 2.262725 0.000000 9 N 7.635691 10.674225 12.650170 0.000000 10 C 3.247229 3.008717 4.535005 10.416184 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586757 2.448054 3.626055 10.444383 1.555467 13 C 4.697325 3.474569 4.468201 11.870340 1.542534 14 C 3.052487 5.432121 7.084474 10.150863 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759612 12.967198 2.584976 17 C 5.535672 3.760231 4.791140 12.277053 2.560811 18 C 1.384932 6.019302 7.781835 6.883251 4.474005 19 C 6.878146 5.297678 5.323381 14.271507 3.879441 20 C 6.873242 4.794414 5.348040 13.637178 3.858662 21 C 6.064830 2.209483 1.327574 12.259015 3.632191 22 C 2.321093 6.534610 8.004310 7.793690 4.859774 23 C 7.428951 5.449834 5.575268 14.552654 4.346410 24 C 2.463842 6.714894 8.607165 5.409099 5.579329 25 C 6.408364 1.327067 1.358938 11.695111 4.164698 26 C 3.757856 7.888465 9.665867 4.843252 6.870238 27 C 2.842627 6.515098 8.589665 4.844805 5.639267 28 C 4.895245 8.738317 10.580275 3.518584 7.969276 29 C 4.230823 7.516272 9.603096 3.519605 6.931636 30 C 5.091923 8.578081 10.557887 2.596063 8.003281 31 C 6.489618 9.704194 11.686787 1.164350 9.321741 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957926 2.747693 4.170653 9.466827 2.167434 34 H 4.075262 3.319155 3.931936 11.134904 2.198861 35 H 2.833047 5.338359 7.228896 9.375879 2.851616 36 H 4.089921 5.568707 7.053260 11.119652 2.787021 37 H 3.282587 6.432909 8.040890 10.195353 3.518847 38 H 3.801321 1.947136 4.085216 9.735291 1.947684 39 H 5.317703 3.599026 5.011922 11.585582 2.724557 40 H 7.604723 6.132477 5.880418 15.105306 4.740463 41 H 7.619030 5.367096 5.931098 14.054810 4.728656 42 H 6.418991 3.239036 2.154567 12.872226 4.037362 43 H 3.364248 7.402624 8.756316 7.762803 5.882144 44 H 7.112247 2.106055 2.154156 11.845738 5.001515 45 H 4.120756 8.301541 9.920950 5.643160 7.162973 46 H 2.462676 5.782369 7.942800 5.661711 4.860386 47 H 5.860905 9.682840 11.445808 3.501050 8.947065 48 H 4.858204 7.650191 9.798805 3.502963 7.255031 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837472 4.511111 17 C 3.593322 3.657460 1.400549 3.658444 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859830 5.851420 20 C 4.768889 4.825090 2.447648 4.712978 6.205053 21 C 4.944836 2.547153 3.672465 6.174614 5.472461 22 C 3.934287 4.638757 6.242206 4.770086 2.452464 23 C 5.093240 5.108611 2.803936 5.204382 6.558385 24 C 4.961558 5.591966 7.085298 5.364138 3.597617 25 C 5.687404 3.498113 4.296530 6.631041 6.185484 26 C 6.196921 6.730853 8.383476 6.644475 4.749359 27 C 5.242610 5.839998 7.099707 5.413406 4.136185 28 C 7.390584 7.856037 9.488039 7.724270 5.998895 29 C 6.607682 7.104831 8.370373 6.689974 5.524623 30 C 7.574717 8.026870 9.489841 7.751238 6.330706 31 C 8.951730 9.348254 10.790290 9.061104 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166675 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156432 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238850 2.426519 2.755105 3.806113 3.775413 39 H 3.787133 3.891319 2.134660 3.677839 4.985589 40 H 5.163068 5.107560 3.433475 5.631377 6.486648 41 H 5.653771 5.732039 3.432499 5.421965 7.064752 42 H 5.135831 2.885249 3.971674 6.450513 5.658974 43 H 4.968225 5.524525 7.246707 5.806101 3.512021 44 H 6.536661 4.482065 5.098836 7.350341 7.022421 45 H 6.384858 6.909146 8.651804 6.950491 4.881175 46 H 4.590373 5.244179 6.256799 4.654009 3.728596 47 H 8.329751 8.756531 10.470764 8.698833 6.895259 48 H 7.068121 7.532748 8.616788 7.017734 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824671 4.349847 6.855402 4.591486 5.043047 22 C 6.701224 7.351367 1.374866 8.053103 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850354 1.474339 9.307500 9.221424 25 C 4.971999 4.410591 7.279363 5.656801 5.155036 26 C 9.167890 9.211536 2.517488 10.536941 10.579186 27 C 8.153784 7.632918 2.490904 9.461274 9.008470 28 C 10.364842 10.207638 3.789930 11.727264 11.589191 29 C 9.476044 8.802718 3.773090 10.767138 10.168918 30 C 10.511092 10.032145 4.287210 11.839924 11.410742 31 C 11.858176 11.251401 5.718908 13.173082 12.621019 32 H 2.750476 3.871104 4.322418 3.982831 4.839311 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823935 4.176735 5.126414 35 H 4.571719 3.870866 4.128505 5.593719 5.021163 36 H 3.373489 3.036141 5.372131 4.159167 3.877714 37 H 4.551154 4.660705 4.313691 5.515867 5.606083 38 H 4.047306 2.925770 4.969528 5.108155 4.250591 39 H 3.356723 1.083086 6.671858 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168204 8.978188 3.405497 1.083817 42 H 3.748997 4.831328 7.131286 4.441381 5.401913 43 H 7.622845 8.392990 2.219315 8.962910 9.643481 44 H 5.862598 4.970524 7.982511 6.447430 5.625534 45 H 9.291753 9.602750 2.749722 10.662277 10.943906 46 H 7.394426 6.676400 2.679860 8.657714 8.040734 47 H 11.294666 11.236338 4.664059 12.665494 12.616460 48 H 9.813429 8.882858 4.639856 11.050960 10.217127 21 22 23 24 25 21 C 0.000000 22 C 6.939875 0.000000 23 C 5.126489 8.897540 0.000000 24 C 7.829243 2.544865 9.850679 0.000000 25 C 2.098493 7.726479 5.711968 7.948398 0.000000 26 C 8.877215 3.035533 11.155169 1.407115 9.067938 27 C 7.977340 3.786963 9.813494 1.406565 7.738788 28 C 9.904033 4.421827 12.262286 2.431996 9.878284 29 C 9.103212 4.971237 11.050369 2.432367 8.668859 30 C 10.013352 5.234326 12.222438 2.813037 9.702589 31 C 11.233154 6.642328 13.495429 4.244750 10.769659 32 H 4.989169 4.227658 4.857713 5.705385 6.083888 33 H 3.206484 3.878615 6.150667 4.666772 3.883868 34 H 2.655749 4.670644 5.116852 6.078342 4.152483 35 H 6.452473 4.889329 5.753962 4.937972 6.579965 36 H 6.207438 5.794685 4.346026 6.429292 6.650975 37 H 7.053861 4.629772 5.959653 5.384815 7.646225 38 H 3.704293 5.724644 5.156100 5.649573 3.172738 39 H 4.723205 7.343029 3.376873 7.483343 4.339569 40 H 5.104222 8.546820 2.165152 10.016715 6.404859 41 H 5.822750 9.490291 2.146821 9.898801 5.619299 42 H 1.080736 7.009625 5.209693 8.222031 3.157344 43 H 7.687289 1.079842 9.870386 2.952233 8.541919 44 H 3.143247 8.543547 6.314240 8.509150 1.081153 45 H 9.040849 2.737799 11.398051 2.167582 9.458958 46 H 7.373326 4.053387 8.911930 2.150086 7.029056 47 H 10.757156 5.080140 13.251016 3.414197 10.791300 48 H 9.418635 5.912398 11.202703 3.414756 8.755740 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419835 33 H 5.751455 4.969833 6.850360 6.206437 7.053710 34 H 7.111153 6.530302 8.327097 7.835510 8.654853 35 H 6.278472 4.732860 7.223819 5.923417 7.078354 36 H 7.726440 6.404372 8.791223 7.649925 8.764957 37 H 6.548051 5.585578 7.652546 6.843492 7.788469 38 H 6.978014 5.294887 7.828813 6.367315 7.569202 39 H 8.874049 7.086666 9.762553 8.163981 9.453068 40 H 11.187054 10.279566 12.426382 11.612948 12.629384 41 H 11.281854 9.556425 12.219918 10.639981 11.934482 42 H 9.202238 8.531752 10.309933 9.714327 10.550350 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625795 8.149238 10.322754 8.955486 10.020548 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370996 3.258472 0.000000 34 H 10.015314 2.626677 1.778357 0.000000 35 H 8.323591 3.063800 4.285344 4.772423 0.000000 36 H 10.048720 2.501088 4.735473 4.551944 1.775492 37 H 9.102877 2.479090 4.868257 4.902487 1.773788 38 H 8.734743 4.050846 2.617916 3.475170 3.509057 39 H 10.603455 4.332200 4.555524 4.593098 3.573699 40 H 13.989385 4.506355 6.160430 4.656749 6.460752 41 H 13.082481 5.818781 6.625669 6.125803 5.584102 42 H 11.816758 4.953044 3.588876 2.556543 6.884705 43 H 6.650395 5.160836 4.728045 5.461426 5.941635 44 H 10.988787 7.016917 4.780256 5.205038 7.180227 45 H 4.589535 6.864845 5.947520 7.128824 6.743554 46 H 4.604688 5.593550 4.493781 6.030739 3.873514 47 H 2.681454 8.978769 7.732680 9.162541 8.243658 48 H 2.681888 8.068778 6.699125 8.357981 6.136592 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195154 4.736508 2.437529 0.000000 40 H 4.958319 6.157151 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381972 4.737896 43 H 6.825422 5.583466 6.725472 8.406028 9.388533 44 H 7.341774 8.396520 3.699605 4.735680 7.230589 45 H 8.036331 6.761507 7.502174 9.376750 11.223373 46 H 5.574409 4.970693 4.392900 6.073574 9.528898 47 H 9.776805 8.567552 8.855663 10.818044 13.326401 48 H 7.894957 7.254268 6.452397 8.137902 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270889 0.000000 43 H 10.536962 7.685632 0.000000 44 H 5.904995 4.173174 9.360457 0.000000 45 H 11.717498 9.243596 2.261379 10.099054 0.000000 46 H 8.541899 7.991275 4.803784 7.415922 4.302299 47 H 13.269032 11.115797 4.711871 11.241913 2.453859 48 H 10.584797 10.119090 6.354712 8.923410 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376194439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1352 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000563 -0.000002529 -0.000001883 2 9 0.000000329 -0.000002392 -0.000000525 3 9 -0.000000091 0.000000570 -0.000000100 4 8 -0.000000198 0.000001220 0.000000489 5 7 0.000000028 -0.000001133 0.000002709 6 7 0.000000012 0.000000046 -0.000001164 7 7 -0.000000643 0.000000047 0.000003155 8 7 -0.000000318 -0.000001150 0.000004469 9 7 -0.000000449 0.000002897 0.000000000 10 6 0.000000018 -0.000000067 0.000000278 11 6 0.000000177 -0.000000319 -0.000001415 12 6 0.000000103 -0.000001194 0.000001176 13 6 -0.000000034 0.000000118 -0.000000202 14 6 0.000000209 0.000000852 -0.000002583 15 6 0.000000519 -0.000001059 -0.000001640 16 6 0.000000129 -0.000001076 -0.000000284 17 6 -0.000000291 0.000001414 0.000000315 18 6 0.000000097 -0.000000827 -0.000001308 19 6 0.000000125 -0.000000925 -0.000000339 20 6 -0.000000249 0.000001585 0.000000348 21 6 -0.000000198 -0.000002008 0.000003348 22 6 0.000000529 -0.000002384 -0.000001647 23 6 0.000000065 0.000000462 -0.000000158 24 6 0.000000137 -0.000000017 -0.000001128 25 6 -0.000000581 0.000000205 0.000004834 26 6 0.000000511 -0.000000659 -0.000001251 27 6 -0.000000148 0.000001487 -0.000000796 28 6 0.000000081 0.000000048 -0.000001042 29 6 -0.000000195 0.000002168 -0.000000266 30 6 -0.000000117 0.000001480 -0.000000468 31 6 -0.000000257 0.000002285 -0.000000328 32 1 0.000000454 -0.000001317 -0.000001864 33 1 -0.000000001 -0.000001299 0.000001274 34 1 0.000000216 -0.000002350 0.000000786 35 1 0.000000033 0.000001825 -0.000002183 36 1 0.000000134 0.000001219 -0.000002568 37 1 0.000000353 0.000000582 -0.000003605 38 1 -0.000000353 0.000001316 0.000001595 39 1 -0.000000366 0.000002326 0.000000622 40 1 0.000000319 -0.000001853 -0.000000603 41 1 -0.000000429 0.000002635 0.000000521 42 1 -0.000000056 -0.000002960 0.000003199 43 1 0.000000664 -0.000003022 -0.000001923 44 1 -0.000000767 0.000000800 0.000005416 45 1 0.000000418 -0.000001823 -0.000001620 46 1 -0.000000197 0.000001936 -0.000000443 47 1 0.000000170 -0.000000467 -0.000001189 48 1 -0.000000454 0.000003306 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005416 RMS 0.000001479 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 0.000000053 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= 4.37D-11 DEPred=-1.14D-11 R=-3.82D+00 Trust test=-3.82D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.07757194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -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 0.000255 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.451919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785104 2.573020 2 9 0 -3.575950 -1.125943 1.748586 3 9 0 -7.051386 -1.125027 -1.411088 4 8 0 -0.882146 0.266426 -1.285301 5 7 0 -2.115585 2.064145 0.705486 6 7 0 1.549893 -1.023394 0.242613 7 7 0 -1.794336 2.768360 -0.416016 8 7 0 -3.442137 3.817357 0.726035 9 7 0 8.661445 1.011334 -1.651982 10 6 0 -1.571928 -0.220252 -0.149366 11 6 0 -0.893980 -1.579001 0.258541 12 6 0 -1.436423 0.809748 1.008310 13 6 0 -3.058003 -0.467623 -0.480732 14 6 0 -0.817071 -2.549947 -0.934168 15 6 0 0.478252 -1.405640 0.870551 16 6 0 -3.986883 -0.904008 0.469165 17 6 0 -3.548262 -0.266496 -1.777162 18 6 0 2.663827 -0.995035 1.065038 19 6 0 -5.327200 -1.132316 0.191434 20 6 0 -4.886032 -0.481851 -2.108334 21 6 0 -3.098629 2.706291 1.366337 22 6 0 2.423533 -1.376956 2.363750 23 6 0 -5.753535 -0.911339 -1.112616 24 6 0 3.958282 -0.571921 0.500205 25 6 0 -2.620967 3.804828 -0.356663 26 6 0 5.141472 -0.594489 1.261470 27 6 0 4.024908 -0.131185 -0.833863 28 6 0 6.350356 -0.188803 0.714231 29 6 0 5.229232 0.276438 -1.392248 30 6 0 6.403527 0.251215 -0.620687 31 6 0 7.648653 0.670297 -1.189753 32 1 0 -1.535276 -2.019414 1.026523 33 1 0 -0.376971 1.023143 1.163577 34 1 0 -1.864328 0.423992 1.932565 35 1 0 -0.165983 -2.147825 -1.711253 36 1 0 -1.809394 -2.719944 -1.358758 37 1 0 -0.415370 -3.512153 -0.605478 38 1 0 -1.066903 1.224712 -1.353734 39 1 0 -2.850954 0.060733 -2.538580 40 1 0 -6.007423 -1.468672 0.964113 41 1 0 -5.253116 -0.322723 -3.115601 42 1 0 -3.519726 2.338890 2.291370 43 1 0 3.112718 -1.438323 3.192796 44 1 0 -2.623601 4.572568 -1.117885 45 1 0 5.124534 -0.935572 2.290742 46 1 0 3.116980 -0.112064 -1.424272 47 1 0 7.255044 -0.211865 1.311659 48 1 0 5.267151 0.615223 -2.421799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463835 0.000000 3 F 8.794697 4.697042 0.000000 4 O 4.668650 4.289492 6.325463 0.000000 5 N 5.155658 3.660244 6.246025 2.952354 0.000000 6 N 2.575441 5.343475 8.759398 3.148487 4.814859 7 N 6.016610 4.798463 6.617038 2.801325 1.362676 8 N 7.243460 5.049726 6.482370 4.817482 2.198617 9 N 9.385264 12.879660 15.859228 9.579638 11.081987 10 C 3.912039 2.904927 5.695174 1.415275 2.498961 11 C 2.852930 3.101364 6.395889 2.406073 3.868409 12 C 3.743196 2.978671 6.412850 2.421378 1.458244 13 C 5.064400 2.381494 4.152692 2.433210 2.950443 14 C 3.921298 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157611 7.872742 3.048637 4.335279 16 C 5.267606 1.361998 3.602135 3.753326 3.516751 17 C 6.308921 3.629093 3.625322 2.762989 3.694319 18 C 2.553012 6.278470 10.026637 4.437263 5.686004 19 C 6.570219 2.343426 2.353921 4.888326 4.560273 20 C 7.450220 4.123955 2.364018 4.155527 4.698410 21 C 6.043814 3.880717 6.165823 4.230475 1.347388 22 C 1.724365 6.036160 10.202301 5.190741 5.932504 23 C 7.535934 3.602001 1.348764 5.014716 5.039214 24 C 3.998643 7.657025 11.188018 5.226911 6.624412 25 C 7.160310 5.445784 6.711474 4.050451 2.100845 26 C 4.724800 8.747180 12.493591 6.596301 7.748698 27 C 4.999352 8.088982 11.135762 4.943791 6.700352 28 C 6.102536 10.023954 13.601477 7.517609 8.760594 29 C 6.319480 9.453187 12.360341 6.112322 7.844917 30 C 6.795676 10.348911 13.548189 7.315939 8.810261 31 C 8.223335 11.741040 14.810919 8.540888 10.043658 32 H 2.778626 2.341797 6.096666 3.316048 4.137061 33 H 3.341918 3.897983 7.469360 2.612436 2.077573 34 H 3.490581 2.316419 6.362786 3.368110 2.063723 35 H 4.398454 4.964132 6.967423 2.554004 5.232807 36 H 4.789698 3.913712 5.479505 3.127874 5.219422 37 H 3.803955 4.607047 7.098175 3.867519 5.975320 38 H 5.274531 4.630905 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507870 2.342910 3.883091 40 H 6.964493 2.577775 2.617161 5.859939 5.262517 41 H 8.406666 5.207530 2.604387 4.775193 5.490168 42 H 5.950945 3.507540 6.178959 4.903520 2.135913 43 H 2.456338 6.849934 11.162567 6.238466 6.766767 44 H 8.093223 6.449547 7.221761 4.647962 3.142443 45 H 4.454133 8.719437 12.727626 7.093172 7.995665 46 H 4.932210 7.475980 10.218704 4.019400 6.054047 47 H 6.799631 10.878275 14.591818 8.554930 9.662109 48 H 7.142310 9.930972 12.481841 6.263158 8.147642 6 7 8 9 10 6 N 0.000000 7 N 5.098535 0.000000 8 N 6.970432 2.262725 0.000000 9 N 7.635691 10.674180 12.650116 0.000000 10 C 3.247222 3.008716 4.535008 10.416169 0.000000 11 C 2.506286 4.490570 5.986012 10.082960 1.572323 12 C 3.586751 2.448054 3.626056 10.444363 1.555466 13 C 4.697320 3.474569 4.468210 11.870324 1.542535 14 C 3.052491 5.432120 7.084477 10.150874 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759623 12.967189 2.584977 17 C 5.535663 3.760230 4.791149 12.277030 2.560811 18 C 1.384932 6.019293 7.781828 6.883250 4.474002 19 C 6.878146 5.297678 5.323394 14.271496 3.879442 20 C 6.873234 4.794413 5.348053 13.637154 3.858662 21 C 6.064822 2.209483 1.327574 12.258975 3.632193 22 C 2.321093 6.534613 8.004317 7.793689 4.859777 23 C 7.428947 5.449834 5.575281 14.552636 4.346410 24 C 2.463842 6.714876 8.607146 5.409099 5.579322 25 C 6.408348 1.327067 1.358937 11.695054 4.164700 26 C 3.757854 7.888482 9.665890 4.843251 6.870244 27 C 2.842629 6.515026 8.589589 4.844805 5.639242 28 C 4.895244 8.738323 10.580283 3.518583 7.969277 29 C 4.230824 7.516197 9.603014 3.519605 6.931612 30 C 5.091923 8.578046 10.557847 2.596063 8.003269 31 C 6.489617 9.704153 11.686738 1.164349 9.321727 32 H 3.335392 5.007076 6.147707 10.969637 2.149661 33 H 2.957920 2.747694 4.170650 9.466809 2.167435 34 H 4.075262 3.319156 3.931936 11.134893 2.198860 35 H 2.833050 5.338357 7.228897 9.375888 2.851615 36 H 4.089924 5.568705 7.053263 11.119662 2.787019 37 H 3.282597 6.432907 8.040893 10.195375 3.518846 38 H 3.801305 1.947132 4.085215 9.735257 1.947685 39 H 5.317690 3.599023 5.011929 11.585553 2.724556 40 H 7.604726 6.132479 5.880431 15.105299 4.740464 41 H 7.619020 5.367095 5.931110 14.054781 4.728656 42 H 6.418986 3.239036 2.154567 12.872193 4.037365 43 H 3.364248 7.402627 8.756324 7.762800 5.882147 44 H 7.112229 2.106055 2.154156 11.845670 5.001517 45 H 4.120753 8.301592 9.921013 5.643160 7.162990 46 H 2.462680 5.782253 7.942681 5.661711 4.860345 47 H 5.860903 9.682866 11.445841 3.501049 8.947073 48 H 4.858206 7.650083 9.798685 3.502963 7.254997 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511117 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480236 5.950370 4.304792 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851426 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672471 6.174615 5.472464 22 C 3.934288 4.638767 6.242211 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591960 7.085292 5.364141 3.597617 25 C 5.687405 3.498113 4.296537 6.631042 6.185482 26 C 6.196919 6.730875 8.383481 6.644463 4.749358 27 C 5.242612 5.839957 7.099685 5.413431 4.136186 28 C 7.390582 7.856050 9.488039 7.724263 5.998894 29 C 6.607684 7.104791 8.370350 6.689999 5.524623 30 C 7.574717 8.026855 9.489829 7.751246 6.330706 31 C 8.951730 9.348237 10.790276 9.061114 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803130 1.091826 3.480527 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762533 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775407 39 H 3.787131 3.891318 2.134659 3.677835 4.985584 40 H 5.163071 5.107562 3.433475 5.631374 6.486656 41 H 5.653772 5.732039 3.432499 5.421962 7.064750 42 H 5.135835 2.885250 3.971681 6.450517 5.658980 43 H 4.968226 5.524535 7.246714 5.806099 3.512022 44 H 6.536661 4.482066 5.098842 7.350342 7.022418 45 H 6.384854 6.909192 8.651818 6.950463 4.881172 46 H 4.590377 5.244108 6.256764 4.654056 3.728597 47 H 8.329748 8.756559 10.470770 8.698817 6.895258 48 H 7.068124 7.532689 8.616756 7.017771 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870147 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824679 4.349853 6.855400 4.591496 5.043054 22 C 6.701236 7.351368 1.374866 8.053115 8.615712 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850343 1.474339 9.307500 9.221414 25 C 4.972007 4.410598 7.279353 5.656810 5.155045 26 C 9.167901 9.211533 2.517488 10.536950 10.579182 27 C 8.153768 7.632891 2.490905 9.461259 9.008446 28 C 10.364848 10.207630 3.789930 11.727269 11.589183 29 C 9.476027 8.802689 3.773090 10.767121 10.168891 30 C 10.511086 10.032126 4.287209 11.839917 11.410723 31 C 11.858168 11.251379 5.718908 13.173073 12.620997 32 H 2.750483 3.871108 4.322418 3.982839 4.839317 33 H 4.150612 4.513114 3.650918 5.485967 5.770792 34 H 2.900062 4.132127 4.823943 4.176735 5.126413 35 H 4.571716 3.870860 4.128504 5.593714 5.021156 36 H 3.373483 3.036137 5.372132 4.159160 3.877709 37 H 4.551152 4.660702 4.313694 5.515865 5.606079 38 H 4.047307 2.925771 4.969515 5.108156 4.250591 39 H 3.356723 1.083086 6.671846 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978181 3.405497 1.083817 42 H 3.749006 4.831335 7.131288 4.441392 5.401922 43 H 7.622860 8.392991 2.219315 8.962925 9.643485 44 H 5.862606 4.970532 7.982497 6.447439 5.625543 45 H 9.291774 9.602755 2.749721 10.662296 10.943910 46 H 7.394399 6.676363 2.679861 8.657690 8.040701 47 H 11.294679 11.236335 4.664060 12.665504 12.616456 48 H 9.813403 8.882820 4.639856 11.050935 10.217092 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126498 8.897548 0.000000 24 C 7.829231 2.544865 9.850674 0.000000 25 C 2.098493 7.726481 5.711977 7.948375 0.000000 26 C 8.877241 3.035534 11.155171 1.407115 9.067955 27 C 7.977276 3.786962 9.813475 1.406565 7.738706 28 C 9.904046 4.421827 12.262284 2.431996 9.878286 29 C 9.103145 4.971236 11.050348 2.432367 8.668772 30 C 10.013323 5.234325 12.222425 2.813037 9.702544 31 C 11.233118 6.642327 13.495412 4.244750 10.769606 32 H 4.989172 4.227658 4.857721 5.705385 6.083890 33 H 3.206482 3.878622 6.150668 4.666766 3.883867 34 H 2.655749 4.670662 5.116851 6.078345 4.152483 35 H 6.452474 4.889323 5.753955 4.937973 6.579965 36 H 6.207439 5.794683 4.346020 6.429294 6.650977 37 H 7.053863 4.629768 5.959650 5.384824 7.646227 38 H 3.704292 5.724640 5.156101 5.649554 3.172738 39 H 4.723209 7.343024 3.376873 7.483326 4.339575 40 H 5.104232 8.546836 2.165152 10.016718 6.404868 41 H 5.822758 9.490291 2.146821 9.898788 5.619308 42 H 1.080737 7.009642 5.209703 8.222025 3.157343 43 H 7.687302 1.079842 9.870396 2.952232 8.541922 44 H 3.143247 8.543547 6.314250 8.509123 1.081153 45 H 9.040913 2.737802 11.398062 2.167582 9.459013 46 H 7.373223 4.053386 8.911902 2.150086 7.028931 47 H 10.757192 5.080141 13.251019 3.414197 10.791326 48 H 9.418536 5.912396 11.202673 3.414756 8.755614 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541881 8.419836 33 H 5.751480 4.969786 6.850376 6.206394 7.053695 34 H 7.111181 6.530271 8.327117 7.835480 8.654846 35 H 6.278456 4.732887 7.223809 5.923442 7.078360 36 H 7.726428 6.404394 8.791215 7.649947 8.764964 37 H 6.548034 5.585622 7.652538 6.843535 7.788487 38 H 6.978015 5.294833 7.828808 6.367262 7.569172 39 H 8.874039 7.086634 9.762539 8.163946 9.453043 40 H 11.187067 10.279555 12.426391 11.612935 12.629381 41 H 11.281846 9.556398 12.219906 10.639951 11.934459 42 H 9.202269 8.531697 10.309952 9.714269 10.550327 43 H 2.925392 4.330668 4.264608 5.333167 5.312872 44 H 9.625808 8.149150 10.322752 8.955389 10.020496 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877346 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370979 3.258467 0.000000 34 H 10.015305 2.626675 1.778357 0.000000 35 H 8.323599 3.063800 4.285347 4.772424 0.000000 36 H 10.048728 2.501089 4.735473 4.551940 1.775492 37 H 9.102897 2.479090 4.868258 4.902487 1.773788 38 H 8.734711 4.050845 2.617917 3.475169 3.509057 39 H 10.603427 4.332203 4.555524 4.593096 3.573691 40 H 13.989379 4.506363 6.160431 4.656749 6.460747 41 H 13.082454 5.818787 6.625670 6.125801 5.584094 42 H 11.816730 4.953048 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728052 5.461445 5.941630 44 H 10.988726 7.016920 4.780255 5.205038 7.180227 45 H 4.589536 6.864840 5.947573 7.128878 6.743522 46 H 4.604688 5.593555 4.493701 6.030683 3.873567 47 H 2.681454 8.978767 7.732711 9.162575 8.243639 48 H 2.681888 8.068783 6.699062 8.357933 6.136632 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195152 4.736504 2.437529 0.000000 40 H 4.958312 6.157149 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468421 7.229347 4.532606 5.381977 4.737908 43 H 6.825421 5.583463 6.725468 8.406023 9.388552 44 H 7.341777 8.396521 3.699605 4.735686 7.230598 45 H 8.036304 6.761464 7.502195 9.376748 11.223395 46 H 5.574449 4.970767 4.392814 6.073531 9.528877 47 H 9.776790 8.567530 8.855669 10.818034 13.326417 48 H 7.894991 7.254330 6.452323 8.137858 11.955042 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685650 0.000000 44 H 5.905005 4.173174 9.360456 0.000000 45 H 11.717497 9.243664 2.261385 10.099106 0.000000 46 H 8.541865 7.991185 4.803779 7.415789 4.302299 47 H 13.269023 11.115838 4.711872 11.241936 2.453860 48 H 10.584759 10.119002 6.354708 8.923270 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691304 0.0621622 0.0589692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377846964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3434 3237. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000632 -0.000002851 -0.000001972 2 9 0.000000468 -0.000002336 -0.000000703 3 9 -0.000000042 0.000000567 -0.000000107 4 8 -0.000000264 0.000001302 0.000000532 5 7 -0.000000451 -0.000000924 0.000002516 6 7 0.000000323 -0.000000210 -0.000001301 7 7 -0.000000181 0.000000355 0.000003509 8 7 -0.000000523 -0.000001381 0.000004980 9 7 -0.000000324 0.000002920 -0.000000098 10 6 -0.000000024 -0.000000056 -0.000000124 11 6 0.000000296 -0.000000514 -0.000001529 12 6 -0.000000063 -0.000001399 0.000001174 13 6 -0.000000006 0.000000078 0.000000304 14 6 0.000000173 0.000000916 -0.000002463 15 6 0.000000075 -0.000000678 -0.000001297 16 6 0.000000249 -0.000001012 -0.000000303 17 6 -0.000000159 0.000001442 0.000000327 18 6 0.000000433 -0.000000777 -0.000001403 19 6 0.000000218 -0.000000928 -0.000000368 20 6 -0.000000239 0.000001634 0.000000201 21 6 -0.000000155 -0.000001775 0.000003597 22 6 0.000000483 -0.000002081 -0.000001803 23 6 -0.000000177 0.000000379 0.000000045 24 6 0.000000142 -0.000000037 -0.000001026 25 6 -0.000000533 -0.000000207 0.000004270 26 6 -0.000000016 -0.000000720 -0.000001298 27 6 -0.000000074 0.000001343 -0.000000436 28 6 0.000000154 0.000000069 -0.000000972 29 6 -0.000000306 0.000002189 -0.000000452 30 6 -0.000000170 0.000001517 -0.000000608 31 6 -0.000000240 0.000002287 -0.000000232 32 1 0.000000342 -0.000001328 -0.000001837 33 1 0.000000042 -0.000001335 0.000001231 34 1 0.000000197 -0.000002330 0.000000866 35 1 0.000000026 0.000001783 -0.000002190 36 1 0.000000178 0.000001196 -0.000002567 37 1 0.000000385 0.000000582 -0.000003633 38 1 -0.000000375 0.000001289 0.000001539 39 1 -0.000000404 0.000002350 0.000000521 40 1 0.000000324 -0.000001841 -0.000000638 41 1 -0.000000396 0.000002649 0.000000485 42 1 0.000000080 -0.000002923 0.000003021 43 1 0.000000607 -0.000003055 -0.000001854 44 1 -0.000000785 0.000000887 0.000005368 45 1 0.000000466 -0.000001772 -0.000001660 46 1 -0.000000205 0.000001925 -0.000000492 47 1 0.000000239 -0.000000459 -0.000001143 48 1 -0.000000420 0.000003270 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005368 RMS 0.000001479 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 0.000000062 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 2.73D-11 DEPred=-1.45D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.46512165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13408 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.852258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785097 2.573006 2 9 0 -3.575934 -1.125956 1.748581 3 9 0 -7.051389 -1.125030 -1.411074 4 8 0 -0.882153 0.266449 -1.285306 5 7 0 -2.115594 2.064144 0.705502 6 7 0 1.549898 -1.023390 0.242602 7 7 0 -1.794354 2.768373 -0.415994 8 7 0 -3.442166 3.817342 0.726067 9 7 0 8.661469 1.011287 -1.651978 10 6 0 -1.571930 -0.220242 -0.149373 11 6 0 -0.893976 -1.578993 0.258520 12 6 0 -1.436424 0.809749 1.008311 13 6 0 -3.058004 -0.467615 -0.480734 14 6 0 -0.817061 -2.549927 -0.934198 15 6 0 0.478254 -1.405632 0.870536 16 6 0 -3.986877 -0.904012 0.469164 17 6 0 -3.548271 -0.266480 -1.777160 18 6 0 2.663829 -0.995029 1.065032 19 6 0 -5.327194 -1.132325 0.191438 20 6 0 -4.886042 -0.481838 -2.108326 21 6 0 -3.098644 2.706275 1.366361 22 6 0 2.423527 -1.376946 2.363744 23 6 0 -5.753538 -0.911339 -1.112607 24 6 0 3.958287 -0.571921 0.500204 25 6 0 -2.620998 3.804829 -0.356632 26 6 0 5.141461 -0.594421 1.261496 27 6 0 4.024935 -0.131263 -0.833889 28 6 0 6.350350 -0.188747 0.714259 29 6 0 5.229264 0.276348 -1.392273 30 6 0 6.403542 0.251192 -0.620685 31 6 0 7.648673 0.670261 -1.189749 32 1 0 -1.535272 -2.019416 1.026496 33 1 0 -0.376972 1.023148 1.163573 34 1 0 -1.864321 0.423983 1.932566 35 1 0 -0.165975 -2.147794 -1.711279 36 1 0 -1.809383 -2.719924 -1.358790 37 1 0 -0.415355 -3.512134 -0.605517 38 1 0 -1.066916 1.224734 -1.353732 39 1 0 -2.850970 0.060758 -2.538580 40 1 0 -6.007411 -1.468690 0.964118 41 1 0 -5.253131 -0.322703 -3.115591 42 1 0 -3.519735 2.338861 2.291391 43 1 0 3.112708 -1.438318 3.192792 44 1 0 -2.623642 4.572576 -1.117849 45 1 0 5.124507 -0.935436 2.290790 46 1 0 3.117019 -0.112194 -1.424319 47 1 0 7.255025 -0.211755 1.311708 48 1 0 5.267199 0.615072 -2.421843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463810 0.000000 3 F 8.794681 4.697042 0.000000 4 O 4.668650 4.289489 6.325464 0.000000 5 N 5.155643 3.660239 6.246023 2.952355 0.000000 6 N 2.575441 5.343468 8.759402 3.148502 4.814871 7 N 6.016601 4.798459 6.617038 2.801327 1.362676 8 N 7.243444 5.049715 6.482353 4.817481 2.198617 9 N 9.385265 12.879660 15.859249 9.579664 11.082027 10 C 3.912033 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395886 2.406074 3.868410 12 C 3.743182 2.978667 6.412848 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157598 7.872738 3.048642 4.335278 16 C 5.267588 1.361998 3.602135 3.753325 3.516747 17 C 6.308914 3.629092 3.625322 2.762991 3.694318 18 C 2.553012 6.278457 10.026637 4.437275 5.686008 19 C 6.570200 2.343426 2.353921 4.888326 4.560269 20 C 7.450210 4.123955 2.364019 4.155529 4.698408 21 C 6.043794 3.880708 6.165812 4.230475 1.347388 22 C 1.724365 6.036138 10.202291 5.190746 5.932495 23 C 7.535920 3.602001 1.348764 5.014718 5.039212 24 C 3.998643 7.657016 11.188024 5.226928 6.624427 25 C 7.160299 5.445775 6.711462 4.050451 2.100844 26 C 4.724799 8.747157 12.493589 6.596304 7.748674 27 C 4.999353 8.088991 11.135783 4.943831 6.700421 28 C 6.102536 10.023936 13.601480 7.517617 8.760582 29 C 6.319481 9.453197 12.360366 6.112361 7.844986 30 C 6.795677 10.348908 13.548205 7.315963 8.810292 31 C 8.223336 11.741039 14.810938 8.540913 10.043695 32 H 2.778626 2.341790 6.096656 3.316048 4.137061 33 H 3.341910 3.897979 7.469359 2.612434 2.077573 34 H 3.490557 2.316416 6.362786 3.368110 2.063723 35 H 4.398461 4.964132 6.967431 2.554004 5.232808 36 H 4.789702 3.913718 5.479512 3.127872 5.219423 37 H 3.803964 4.607047 7.098177 3.867519 5.975321 38 H 5.274530 4.630903 6.429510 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342913 3.883092 40 H 6.964471 2.577776 2.617161 5.859939 5.262513 41 H 8.406658 5.207530 2.604388 4.775195 5.490166 42 H 5.950920 3.507529 6.178946 4.903518 2.135913 43 H 2.456337 6.849909 11.162553 6.238471 6.766757 44 H 8.093215 6.449538 7.221748 4.647962 3.142443 45 H 4.454132 8.719402 12.727615 7.093163 7.995604 46 H 4.932211 7.476004 10.218734 4.019462 6.054158 47 H 6.799630 10.878249 14.591816 8.554930 9.662076 48 H 7.142311 9.930993 12.481875 6.263209 8.147744 6 7 8 9 10 6 N 0.000000 7 N 5.098553 0.000000 8 N 6.970447 2.262725 0.000000 9 N 7.635691 10.674233 12.650179 0.000000 10 C 3.247230 3.008717 4.535004 10.416186 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586758 2.448054 3.626055 10.444386 1.555467 13 C 4.697325 3.474568 4.468199 11.870342 1.542534 14 C 3.052486 5.432122 7.084473 10.150862 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542694 4.367731 4.759610 12.967200 2.584976 17 C 5.535674 3.760230 4.791138 12.277056 2.560811 18 C 1.384932 6.019304 7.781837 6.883251 4.474005 19 C 6.878146 5.297676 5.323378 14.271509 3.879441 20 C 6.873243 4.794413 5.348038 13.637182 3.858662 21 C 6.064832 2.209483 1.327574 12.259022 3.632191 22 C 2.321093 6.534610 8.004310 7.793690 4.859774 23 C 7.428952 5.449833 5.575265 14.552657 4.346410 24 C 2.463842 6.714899 8.607169 5.409099 5.579330 25 C 6.408367 1.327067 1.358938 11.695121 4.164697 26 C 3.757856 7.888465 9.665867 4.843252 6.870238 27 C 2.842627 6.515109 8.589676 4.844805 5.639271 28 C 4.895245 8.738319 10.580276 3.518584 7.969276 29 C 4.230823 7.516283 9.603108 3.519605 6.931640 30 C 5.091923 8.578088 10.557894 2.596063 8.003283 31 C 6.489618 9.704202 11.686796 1.164350 9.321743 32 H 3.335391 5.007077 6.147702 10.969636 2.149660 33 H 2.957928 2.747692 4.170653 9.466831 2.167434 34 H 4.075262 3.319155 3.931936 11.134906 2.198861 35 H 2.833047 5.338359 7.228896 9.375877 2.851617 36 H 4.089921 5.568707 7.053259 11.119651 2.787021 37 H 3.282586 6.432909 8.040890 10.195350 3.518847 38 H 3.801324 1.947136 4.085216 9.735296 1.947685 39 H 5.317706 3.599026 5.011921 11.585587 2.724558 40 H 7.604723 6.132476 5.880415 15.105307 4.740462 41 H 7.619031 5.367095 5.931096 14.054814 4.728656 42 H 6.418992 3.239036 2.154567 12.872231 4.037361 43 H 3.364248 7.402624 8.756316 7.762803 5.882144 44 H 7.112250 2.106055 2.154156 11.845750 5.001514 45 H 4.120757 8.301537 9.920945 5.643160 7.162972 46 H 2.462676 5.782384 7.942816 5.661711 4.860391 47 H 5.860905 9.682839 11.445807 3.501050 8.947064 48 H 4.858204 7.650207 9.798822 3.502963 7.255036 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545277 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172697 3.119690 1.398411 3.837472 4.511110 17 C 3.593322 3.657460 1.400549 3.658445 4.951855 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456169 4.424593 2.458227 4.859830 5.851419 20 C 4.768889 4.825090 2.447648 4.712979 6.205053 21 C 4.944835 2.547153 3.672464 6.174613 5.472461 22 C 3.934287 4.638756 6.242205 4.770086 2.452464 23 C 5.093240 5.108611 2.803936 5.204382 6.558385 24 C 4.961558 5.591967 7.085299 5.364137 3.597618 25 C 5.687403 3.498113 4.296529 6.631040 6.185484 26 C 6.196921 6.730852 8.383476 6.644476 4.749359 27 C 5.242610 5.840004 7.099710 5.413402 4.136185 28 C 7.390584 7.856036 9.488040 7.724271 5.998895 29 C 6.607682 7.104837 8.370376 6.689971 5.524623 30 C 7.574717 8.026872 9.489843 7.751236 6.330706 31 C 8.951730 9.348258 10.790292 9.061103 7.743967 32 H 1.093170 2.830949 2.645476 2.154435 2.110767 33 H 2.803132 1.091826 3.480525 4.166675 2.591574 34 H 2.784943 1.089108 2.836167 4.261364 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806113 3.775414 39 H 3.787133 3.891319 2.134660 3.677839 4.985590 40 H 5.163067 5.107559 3.433475 5.631377 6.486647 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135831 2.885249 3.971673 6.450513 5.658973 43 H 4.968225 5.524524 7.246706 5.806101 3.512021 44 H 6.536660 4.482065 5.098835 7.350340 7.022422 45 H 6.384859 6.909142 8.651803 6.950494 4.881175 46 H 4.590373 5.244188 6.256803 4.654003 3.728596 47 H 8.329751 8.756529 10.470763 8.698834 6.895259 48 H 7.068121 7.532756 8.616793 7.017729 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870154 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205737 2.430363 0.000000 21 C 3.824669 4.349846 6.855403 4.591484 5.043045 22 C 6.701222 7.351367 1.374866 8.053101 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850356 1.474339 9.307500 9.221426 25 C 4.971997 4.410589 7.279366 5.656799 5.155034 26 C 9.167889 9.211537 2.517488 10.536940 10.579186 27 C 8.153785 7.632922 2.490904 9.461276 9.008474 28 C 10.364841 10.207639 3.789930 11.727264 11.589192 29 C 9.476046 8.802722 3.773090 10.767140 10.168922 30 C 10.511093 10.032148 4.287210 11.839925 11.410745 31 C 11.858177 11.251404 5.718908 13.173084 12.621022 32 H 2.750475 3.871103 4.322418 3.982829 4.839310 33 H 4.150610 4.513113 3.650920 5.485965 5.770790 34 H 2.900062 4.132129 4.823935 4.176735 5.126414 35 H 4.571720 3.870867 4.128505 5.593720 5.021164 36 H 3.373490 3.036142 5.372131 4.159168 3.877714 37 H 4.551154 4.660705 4.313690 5.515867 5.606083 38 H 4.047305 2.925771 4.969530 5.108155 4.250591 39 H 3.356723 1.083086 6.671860 3.874033 2.149662 40 H 2.155551 3.873924 8.684753 1.082992 3.416323 41 H 3.846009 2.168203 8.978189 3.405497 1.083817 42 H 3.748995 4.831327 7.131286 4.441379 5.401912 43 H 7.622843 8.392989 2.219315 8.962908 9.643480 44 H 5.862596 4.970523 7.982515 6.447427 5.625531 45 H 9.291750 9.602749 2.749722 10.662275 10.943905 46 H 7.394430 6.676406 2.679860 8.657718 8.040739 47 H 11.294665 11.236338 4.664060 12.665492 12.616461 48 H 9.813432 8.882863 4.639856 11.050964 10.217133 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126487 8.897539 0.000000 24 C 7.829245 2.544865 9.850680 0.000000 25 C 2.098493 7.726479 5.711965 7.948403 0.000000 26 C 8.877213 3.035533 11.155169 1.407115 9.067938 27 C 7.977349 3.786963 9.813497 1.406565 7.738800 28 C 9.904033 4.421827 12.262286 2.431996 9.878286 29 C 9.103222 4.971237 11.050373 2.432367 8.668872 30 C 10.013357 5.234326 12.222440 2.813037 9.702597 31 C 11.233160 6.642328 13.495431 4.244750 10.769668 32 H 4.989168 4.227658 4.857712 5.705385 6.083887 33 H 3.206484 3.878615 6.150666 4.666774 3.883868 34 H 2.655749 4.670642 5.116852 6.078343 4.152483 35 H 6.452473 4.889329 5.753963 4.937972 6.579965 36 H 6.207438 5.794685 4.346026 6.429291 6.650974 37 H 7.053861 4.629772 5.959653 5.384813 7.646225 38 H 3.704293 5.724645 5.156100 5.649577 3.172739 39 H 4.723205 7.343030 3.376873 7.483346 4.339568 40 H 5.104220 8.546818 2.165152 10.016714 6.404856 41 H 5.822749 9.490291 2.146821 9.898803 5.619297 42 H 1.080736 7.009624 5.209691 8.222033 3.157344 43 H 7.687289 1.079842 9.870384 2.952234 8.541920 44 H 3.143247 8.543548 6.314238 8.509156 1.081153 45 H 9.040843 2.737799 11.398050 2.167582 9.458954 46 H 7.373339 4.053388 8.911934 2.150086 7.029073 47 H 10.757154 5.080140 13.251016 3.414197 10.791299 48 H 9.418649 5.912398 11.202708 3.414756 8.755758 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419835 33 H 5.751453 4.969839 6.850360 6.206443 7.053713 34 H 7.111150 6.530306 8.327095 7.835514 8.654854 35 H 6.278474 4.732857 7.223820 5.923413 7.078352 36 H 7.726441 6.404370 8.791224 7.649922 8.764956 37 H 6.548053 5.585572 7.652547 6.843486 7.788466 38 H 6.978014 5.294895 7.828815 6.367323 7.569206 39 H 8.874051 7.086671 9.762556 8.163986 9.453072 40 H 11.187052 10.279568 12.426381 11.612950 12.629384 41 H 11.281855 9.556428 12.219921 10.639985 11.934485 42 H 9.202235 8.531760 10.309933 9.714335 10.550354 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625796 8.149252 10.322758 8.955501 10.020558 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371000 3.258472 0.000000 34 H 10.015316 2.626677 1.778357 0.000000 35 H 8.323590 3.063800 4.285343 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551944 1.775492 37 H 9.102874 2.479090 4.868258 4.902487 1.773788 38 H 8.734749 4.050846 2.617916 3.475170 3.509057 39 H 10.603459 4.332200 4.555524 4.593099 3.573700 40 H 13.989385 4.506353 6.160429 4.656748 6.460752 41 H 13.082485 5.818780 6.625669 6.125803 5.584104 42 H 11.816764 4.953042 3.588876 2.556543 6.884704 43 H 6.650395 5.160836 4.728045 5.461424 5.941636 44 H 10.988798 7.016916 4.780256 5.205038 7.180227 45 H 4.589535 6.864845 5.947515 7.128819 6.743557 46 H 4.604688 5.593550 4.493791 6.030747 3.873507 47 H 2.681454 8.978769 7.732678 9.162537 8.243660 48 H 2.681888 8.068778 6.699134 8.357988 6.136587 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195154 4.736508 2.437530 0.000000 40 H 4.958320 6.157151 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798240 2.500073 4.304213 42 H 6.468419 7.229342 4.532606 5.381972 4.737894 43 H 6.825422 5.583466 6.725473 8.406029 9.388529 44 H 7.341773 8.396520 3.699605 4.735679 7.230586 45 H 8.036334 6.761512 7.502173 9.376750 11.223369 46 H 5.574404 4.970683 4.392911 6.073580 9.528900 47 H 9.776807 8.567554 8.855663 10.818046 13.326399 48 H 7.894953 7.254260 6.452407 8.137908 11.955067 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536962 7.685630 0.000000 44 H 5.904993 4.173174 9.360459 0.000000 45 H 11.717498 9.243589 2.261378 10.099050 0.000000 46 H 8.541904 7.991287 4.803784 7.415941 4.302299 47 H 13.269034 11.115794 4.711871 11.241914 2.453859 48 H 10.584803 10.119102 6.354713 8.923430 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691316 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376157825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2265 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2584 206. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000551 -0.000002492 -0.000001885 2 9 0.000000290 -0.000002412 -0.000000459 3 9 -0.000000079 0.000000575 -0.000000094 4 8 -0.000000195 0.000001180 0.000000500 5 7 0.000000150 -0.000001228 0.000002742 6 7 -0.000000017 0.000000102 -0.000001122 7 7 -0.000000752 0.000000023 0.000003177 8 7 -0.000000285 -0.000001083 0.000004356 9 7 -0.000000446 0.000002900 0.000000003 10 6 0.000000020 -0.000000066 0.000000328 11 6 0.000000171 -0.000000290 -0.000001409 12 6 0.000000127 -0.000001155 0.000001180 13 6 -0.000000020 0.000000121 -0.000000277 14 6 0.000000221 0.000000846 -0.000002596 15 6 0.000000535 -0.000001137 -0.000001691 16 6 0.000000075 -0.000001084 -0.000000334 17 6 -0.000000307 0.000001411 0.000000320 18 6 0.000000128 -0.000000850 -0.000001289 19 6 0.000000106 -0.000000922 -0.000000347 20 6 -0.000000266 0.000001573 0.000000374 21 6 -0.000000181 -0.000002034 0.000003280 22 6 0.000000544 -0.000002394 -0.000001661 23 6 0.000000096 0.000000465 -0.000000166 24 6 0.000000130 -0.000000017 -0.000001145 25 6 -0.000000614 0.000000305 0.000004894 26 6 0.000000503 -0.000000660 -0.000001256 27 6 -0.000000159 0.000001490 -0.000000789 28 6 0.000000073 0.000000038 -0.000001024 29 6 -0.000000211 0.000002162 -0.000000250 30 6 -0.000000099 0.000001487 -0.000000482 31 6 -0.000000265 0.000002284 -0.000000334 32 1 0.000000480 -0.000001312 -0.000001874 33 1 -0.000000003 -0.000001293 0.000001283 34 1 0.000000230 -0.000002349 0.000000772 35 1 0.000000033 0.000001830 -0.000002184 36 1 0.000000132 0.000001223 -0.000002566 37 1 0.000000350 0.000000583 -0.000003604 38 1 -0.000000363 0.000001307 0.000001609 39 1 -0.000000352 0.000002330 0.000000630 40 1 0.000000321 -0.000001853 -0.000000603 41 1 -0.000000432 0.000002634 0.000000526 42 1 -0.000000077 -0.000002973 0.000003239 43 1 0.000000667 -0.000003012 -0.000001939 44 1 -0.000000767 0.000000791 0.000005425 45 1 0.000000417 -0.000001827 -0.000001618 46 1 -0.000000187 0.000001940 -0.000000439 47 1 0.000000179 -0.000000468 -0.000001187 48 1 -0.000000454 0.000003314 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005425 RMS 0.000001480 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 0.000000072 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -1.36D-11 DEPred=-1.85D-11 R= 7.37D-01 Trust test= 7.37D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-7.45988483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00001 -0.00001 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00001 -0.00001 3.13550 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40659 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00001 0.00001 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 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-0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.473759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785106 2.573022 2 9 0 -3.575952 -1.125941 1.748587 3 9 0 -7.051385 -1.125026 -1.411090 4 8 0 -0.882145 0.266422 -1.285300 5 7 0 -2.115582 2.064145 0.705483 6 7 0 1.549892 -1.023394 0.242615 7 7 0 -1.794333 2.768358 -0.416020 8 7 0 -3.442132 3.817360 0.726030 9 7 0 8.661440 1.011343 -1.651983 10 6 0 -1.571928 -0.220254 -0.149365 11 6 0 -0.893981 -1.579003 0.258544 12 6 0 -1.436423 0.809748 1.008310 13 6 0 -3.058003 -0.467624 -0.480731 14 6 0 -0.817073 -2.549951 -0.934164 15 6 0 0.478252 -1.405642 0.870554 16 6 0 -3.986884 -0.904007 0.469166 17 6 0 -3.548261 -0.266499 -1.777162 18 6 0 2.663827 -0.995037 1.065039 19 6 0 -5.327201 -1.132315 0.191433 20 6 0 -4.886031 -0.481853 -2.108335 21 6 0 -3.098626 2.706294 1.366333 22 6 0 2.423534 -1.376958 2.363751 23 6 0 -5.753535 -0.911339 -1.112617 24 6 0 3.958281 -0.571921 0.500205 25 6 0 -2.620961 3.804828 -0.356667 26 6 0 5.141473 -0.594499 1.261466 27 6 0 4.024904 -0.131173 -0.833859 28 6 0 6.350356 -0.188811 0.714227 29 6 0 5.229227 0.276453 -1.392244 30 6 0 6.403524 0.251219 -0.620688 31 6 0 7.648649 0.670304 -1.189753 32 1 0 -1.535277 -2.019414 1.026527 33 1 0 -0.376970 1.023141 1.163577 34 1 0 -1.864329 0.423993 1.932565 35 1 0 -0.165984 -2.147830 -1.711249 36 1 0 -1.809396 -2.719948 -1.358753 37 1 0 -0.415372 -3.512157 -0.605472 38 1 0 -1.066901 1.224708 -1.353734 39 1 0 -2.850952 0.060728 -2.538580 40 1 0 -6.007425 -1.468669 0.964112 41 1 0 -5.253113 -0.322725 -3.115603 42 1 0 -3.519724 2.338894 2.291366 43 1 0 3.112719 -1.438324 3.192796 44 1 0 -2.623593 4.572567 -1.117891 45 1 0 5.124538 -0.935592 2.290735 46 1 0 3.116973 -0.112045 -1.424265 47 1 0 7.255047 -0.211881 1.311651 48 1 0 5.267143 0.615247 -2.421792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463839 0.000000 3 F 8.794700 4.697041 0.000000 4 O 4.668650 4.289492 6.325463 0.000000 5 N 5.155660 3.660245 6.246026 2.952354 0.000000 6 N 2.575441 5.343477 8.759397 3.148485 4.814857 7 N 6.016612 4.798464 6.617039 2.801325 1.362676 8 N 7.243463 5.049728 6.482374 4.817482 2.198617 9 N 9.385264 12.879660 15.859224 9.579634 11.081979 10 C 3.912040 2.904927 5.695175 1.415275 2.498961 11 C 2.852930 3.101365 6.395890 2.406073 3.868409 12 C 3.743198 2.978672 6.412850 2.421378 1.458244 13 C 5.064402 2.381494 4.152692 2.433210 2.950444 14 C 3.921297 4.103215 6.412840 2.838924 5.066009 15 C 1.767061 4.157613 7.872743 3.048636 4.335279 16 C 5.267609 1.361998 3.602135 3.753326 3.516752 17 C 6.308922 3.629093 3.625322 2.762989 3.694319 18 C 2.553012 6.278473 10.026637 4.437261 5.686002 19 C 6.570223 2.343425 2.353921 4.888326 4.560274 20 C 7.450221 4.123955 2.364018 4.155527 4.698410 21 C 6.043817 3.880720 6.165825 4.230475 1.347388 22 C 1.724365 6.036163 10.202303 5.190740 5.932505 23 C 7.535937 3.602001 1.348764 5.014716 5.039215 24 C 3.998643 7.657027 11.188017 5.226908 6.624409 25 C 7.160312 5.445786 6.711477 4.050451 2.100845 26 C 4.724800 8.747184 12.493591 6.596300 7.748700 27 C 4.999352 8.088981 11.135759 4.943785 6.700341 28 C 6.102536 10.023957 13.601476 7.517608 8.760594 29 C 6.319480 9.453186 12.360337 6.112316 7.844905 30 C 6.795676 10.348912 13.548187 7.315935 8.810255 31 C 8.223335 11.741040 14.810915 8.540884 10.043651 32 H 2.778626 2.341799 6.096668 3.316048 4.137062 33 H 3.341919 3.897984 7.469361 2.612437 2.077573 34 H 3.490584 2.316420 6.362786 3.368110 2.063723 35 H 4.398453 4.964132 6.967422 2.554003 5.232806 36 H 4.789698 3.913712 5.479505 3.127874 5.219422 37 H 3.803954 4.607048 7.098175 3.867518 5.975321 38 H 5.274531 4.630906 6.429510 0.978330 2.458610 39 H 6.525632 4.507063 4.507870 2.342909 3.883091 40 H 6.964497 2.577775 2.617161 5.859939 5.262519 41 H 8.406667 5.207530 2.604387 4.775193 5.490168 42 H 5.950948 3.507543 6.178961 4.903520 2.135913 43 H 2.456339 6.849938 11.162569 6.238465 6.766768 44 H 8.093224 6.449549 7.221764 4.647962 3.142443 45 H 4.454133 8.719443 12.727628 7.093173 7.995673 46 H 4.932209 7.475977 10.218700 4.019390 6.054029 47 H 6.799631 10.878279 14.591818 8.554930 9.662113 48 H 7.142310 9.930969 12.481836 6.263150 8.147625 6 7 8 9 10 6 N 0.000000 7 N 5.098532 0.000000 8 N 6.970430 2.262725 0.000000 9 N 7.635691 10.674170 12.650104 0.000000 10 C 3.247221 3.008716 4.535009 10.416167 0.000000 11 C 2.506285 4.490570 5.986012 10.082960 1.572323 12 C 3.586750 2.448054 3.626056 10.444359 1.555466 13 C 4.697319 3.474570 4.468212 11.870321 1.542535 14 C 3.052492 5.432119 7.084477 10.150876 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542695 4.367734 4.759626 12.967188 2.584978 17 C 5.535662 3.760230 4.791151 12.277025 2.560811 18 C 1.384932 6.019291 7.781826 6.883250 4.474001 19 C 6.878146 5.297680 5.323397 14.271494 3.879442 20 C 6.873233 4.794413 5.348055 13.637150 3.858662 21 C 6.064819 2.209483 1.327574 12.258966 3.632194 22 C 2.321093 6.534613 8.004317 7.793688 4.859777 23 C 7.428947 5.449835 5.575285 14.552633 4.346411 24 C 2.463842 6.714871 8.607141 5.409099 5.579321 25 C 6.408345 1.327067 1.358937 11.695041 4.164701 26 C 3.757854 7.888483 9.665892 4.843251 6.870245 27 C 2.842629 6.515012 8.589574 4.844805 5.639237 28 C 4.895243 8.738322 10.580282 3.518583 7.969277 29 C 4.230824 7.516182 9.602998 3.519605 6.931607 30 C 5.091923 8.578037 10.557838 2.596063 8.003266 31 C 6.489617 9.704144 11.686728 1.164349 9.321725 32 H 3.335392 5.007077 6.147709 10.969637 2.149661 33 H 2.957918 2.747694 4.170650 9.466804 2.167435 34 H 4.075262 3.319156 3.931936 11.134890 2.198859 35 H 2.833050 5.338356 7.228897 9.375890 2.851615 36 H 4.089925 5.568705 7.053264 11.119664 2.787019 37 H 3.282598 6.432907 8.040894 10.195379 3.518846 38 H 3.801302 1.947132 4.085215 9.735250 1.947684 39 H 5.317687 3.599023 5.011931 11.585547 2.724555 40 H 7.604727 6.132480 5.880435 15.105298 4.740464 41 H 7.619018 5.367095 5.931113 14.054776 4.728656 42 H 6.418985 3.239036 2.154567 12.872185 4.037365 43 H 3.364248 7.402627 8.756324 7.762799 5.882147 44 H 7.112225 2.106055 2.154156 11.845656 5.001518 45 H 4.120752 8.301599 9.921022 5.643160 7.162992 46 H 2.462680 5.782232 7.942660 5.661711 4.860337 47 H 5.860903 9.682868 11.445844 3.501049 8.947074 48 H 4.858207 7.650063 9.798662 3.502963 7.254991 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545279 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172701 3.119693 1.398411 3.837469 4.511119 17 C 3.593322 3.657460 1.400548 3.658440 4.951853 18 C 3.694515 4.480235 5.950370 4.304792 2.232299 19 C 4.456173 4.424596 2.458227 4.859827 5.851427 20 C 4.768890 4.825091 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672473 6.174616 5.472465 22 C 3.934288 4.638768 6.242212 4.770082 2.452465 23 C 5.093243 5.108613 2.803935 5.204378 6.558389 24 C 4.961558 5.591959 7.085291 5.364142 3.597617 25 C 5.687405 3.498114 4.296539 6.631043 6.185482 26 C 6.196919 6.730877 8.383481 6.644461 4.749358 27 C 5.242612 5.839949 7.099681 5.413436 4.136186 28 C 7.390582 7.856051 9.488039 7.724262 5.998894 29 C 6.607684 7.104784 8.370346 6.690003 5.524623 30 C 7.574717 8.026852 9.489827 7.751248 6.330706 31 C 8.951730 9.348233 10.790273 9.061116 7.743966 32 H 1.093170 2.830947 2.645482 2.154436 2.110768 33 H 2.803130 1.091826 3.480527 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156440 35 H 2.175690 4.213939 3.563851 1.090633 2.762533 36 H 2.180685 4.266244 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775406 39 H 3.787130 3.891317 2.134659 3.677834 4.985582 40 H 5.163072 5.107563 3.433475 5.631374 6.486658 41 H 5.653772 5.732039 3.432499 5.421961 7.064750 42 H 5.135836 2.885250 3.971682 6.450517 5.658981 43 H 4.968226 5.524536 7.246715 5.806098 3.512022 44 H 6.536662 4.482066 5.098844 7.350343 7.022417 45 H 6.384853 6.909199 8.651820 6.950458 4.881172 46 H 4.590377 5.244095 6.256758 4.654063 3.728597 47 H 8.329748 8.756562 10.470770 8.698814 6.895258 48 H 7.068124 7.532677 8.616751 7.017778 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677972 6.870146 0.000000 19 C 1.387699 2.790991 8.039811 0.000000 20 C 2.762279 1.394877 8.205730 2.430363 0.000000 21 C 3.824681 4.349854 6.855398 4.591498 5.043056 22 C 6.701238 7.351368 1.374866 8.053118 8.615712 23 C 2.371317 2.391792 8.694893 1.389654 1.388696 24 C 7.952163 7.850341 1.474339 9.307500 9.221412 25 C 4.972009 4.410600 7.279350 5.656813 5.155047 26 C 9.167903 9.211532 2.517488 10.536952 10.579181 27 C 8.153766 7.632886 2.490905 9.461257 9.008441 28 C 10.364849 10.207628 3.789930 11.727270 11.589181 29 C 9.476024 8.802684 3.773090 10.767118 10.168886 30 C 10.511085 10.032122 4.287209 11.839916 11.410720 31 C 11.858166 11.251375 5.718908 13.173071 12.620993 32 H 2.750484 3.871109 4.322418 3.982841 4.839319 33 H 4.150613 4.513114 3.650917 5.485968 5.770792 34 H 2.900063 4.132127 4.823944 4.176736 5.126413 35 H 4.571715 3.870858 4.128503 5.593713 5.021154 36 H 3.373482 3.036137 5.372132 4.159160 3.877709 37 H 4.551152 4.660702 4.313695 5.515865 5.606079 38 H 4.047307 2.925771 4.969513 5.108156 4.250591 39 H 3.356723 1.083086 6.671843 3.874033 2.149663 40 H 2.155551 3.873924 8.684764 1.082992 3.416323 41 H 3.846009 2.168204 8.978179 3.405497 1.083817 42 H 3.749009 4.831336 7.131288 4.441395 5.401924 43 H 7.622862 8.392992 2.219315 8.962928 9.643486 44 H 5.862608 4.970534 7.982494 6.447442 5.625546 45 H 9.291777 9.602755 2.749721 10.662299 10.943910 46 H 7.394395 6.676357 2.679861 8.657685 8.040695 47 H 11.294682 11.236334 4.664060 12.665506 12.616455 48 H 9.813399 8.882814 4.639856 11.050930 10.217085 21 22 23 24 25 21 C 0.000000 22 C 6.939887 0.000000 23 C 5.126500 8.897549 0.000000 24 C 7.829227 2.544865 9.850673 0.000000 25 C 2.098493 7.726481 5.711980 7.948370 0.000000 26 C 8.877244 3.035534 11.155172 1.407115 9.067956 27 C 7.977264 3.786962 9.813472 1.406565 7.738691 28 C 9.904047 4.421828 12.262283 2.431996 9.878284 29 C 9.103132 4.971236 11.050344 2.432367 8.668754 30 C 10.013316 5.234325 12.222422 2.813036 9.702534 31 C 11.233110 6.642327 13.495410 4.244750 10.769595 32 H 4.989173 4.227659 4.857723 5.705386 6.083891 33 H 3.206481 3.878623 6.150668 4.666764 3.883867 34 H 2.655749 4.670665 5.116852 6.078345 4.152483 35 H 6.452474 4.889323 5.753954 4.937974 6.579965 36 H 6.207440 5.794683 4.346019 6.429295 6.650978 37 H 7.053864 4.629768 5.959650 5.384826 7.646227 38 H 3.704291 5.724639 5.156100 5.649550 3.172738 39 H 4.723209 7.343023 3.376873 7.483322 4.339576 40 H 5.104234 8.546839 2.165152 10.016719 6.404871 41 H 5.822759 9.490291 2.146820 9.898785 5.619310 42 H 1.080737 7.009644 5.209706 8.222023 3.157343 43 H 7.687303 1.079842 9.870398 2.952232 8.541921 44 H 3.143247 8.543545 6.314253 8.509116 1.081153 45 H 9.040922 2.737802 11.398064 2.167582 9.459021 46 H 7.373205 4.053385 8.911897 2.150086 7.028908 47 H 10.757196 5.080141 13.251019 3.414197 10.791328 48 H 9.418518 5.912395 11.202667 3.414756 8.755590 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831147 6.159716 8.101348 7.541881 8.419836 33 H 5.751483 4.969777 6.850377 6.206385 7.053691 34 H 7.111185 6.530266 8.327120 7.835474 8.654844 35 H 6.278454 4.732892 7.223807 5.923446 7.078361 36 H 7.726426 6.404398 8.791214 7.649951 8.764965 37 H 6.548031 5.585630 7.652537 6.843542 7.788490 38 H 6.978015 5.294824 7.828806 6.367252 7.569166 39 H 8.874037 7.086628 9.762535 8.163940 9.453038 40 H 11.187069 10.279553 12.426393 11.612933 12.629381 41 H 11.281845 9.556393 12.219903 10.639945 11.934454 42 H 9.202273 8.531686 10.309954 9.714257 10.550322 43 H 2.925392 4.330667 4.264608 5.333166 5.312872 44 H 9.625807 8.149132 10.322749 8.955370 10.020484 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877346 2.147923 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370975 3.258466 0.000000 34 H 10.015303 2.626675 1.778357 0.000000 35 H 8.323601 3.063800 4.285347 4.772424 0.000000 36 H 10.048730 2.501089 4.735473 4.551939 1.775492 37 H 9.102901 2.479090 4.868258 4.902487 1.773788 38 H 8.734705 4.050845 2.617917 3.475168 3.509057 39 H 10.603421 4.332203 4.555523 4.593095 3.573690 40 H 13.989378 4.506365 6.160432 4.656750 6.460747 41 H 13.082449 5.818788 6.625670 6.125801 5.584093 42 H 11.816723 4.953050 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728052 5.461448 5.941629 44 H 10.988712 7.016921 4.780255 5.205039 7.180227 45 H 4.589536 6.864840 5.947580 7.128886 6.743517 46 H 4.604688 5.593556 4.493686 6.030673 3.873576 47 H 2.681454 8.978767 7.732715 9.162580 8.243636 48 H 2.681888 8.068783 6.699050 8.357924 6.136639 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839656 0.000000 39 H 3.195151 4.736503 2.437529 0.000000 40 H 4.958311 6.157150 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468421 7.229348 4.532605 5.381977 4.737911 43 H 6.825421 5.583462 6.725466 8.406022 9.388556 44 H 7.341778 8.396521 3.699605 4.735688 7.230601 45 H 8.036300 6.761457 7.502197 9.376747 11.223400 46 H 5.574456 4.970779 4.392799 6.073523 9.528873 47 H 9.776787 8.567526 8.855669 10.818031 13.326419 48 H 7.894997 7.254341 6.452310 8.137850 11.955039 41 42 43 44 45 41 H 0.000000 42 H 6.270899 0.000000 43 H 10.536964 7.685653 0.000000 44 H 5.905008 4.173174 9.360455 0.000000 45 H 11.717497 9.243675 2.261386 10.099113 0.000000 46 H 8.541859 7.991168 4.803779 7.415764 4.302299 47 H 13.269021 11.115843 4.711873 11.241937 2.453860 48 H 10.584752 10.118985 6.354707 8.923243 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691302 0.0621623 0.0589692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377917326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000003 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3383 2965. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000646 -0.000002896 -0.000001975 2 9 0.000000514 -0.000002313 -0.000000776 3 9 -0.000000052 0.000000562 -0.000000113 4 8 -0.000000265 0.000001351 0.000000521 5 7 -0.000000578 -0.000000830 0.000002467 6 7 0.000000364 -0.000000279 -0.000001347 7 7 -0.000000058 0.000000382 0.000003499 8 7 -0.000000563 -0.000001446 0.000005102 9 7 -0.000000326 0.000002917 -0.000000102 10 6 -0.000000029 -0.000000057 -0.000000185 11 6 0.000000307 -0.000000549 -0.000001539 12 6 -0.000000094 -0.000001444 0.000001170 13 6 -0.000000018 0.000000072 0.000000399 14 6 0.000000160 0.000000923 -0.000002447 15 6 0.000000043 -0.000000585 -0.000001233 16 6 0.000000305 -0.000001005 -0.000000248 17 6 -0.000000144 0.000001447 0.000000317 18 6 0.000000414 -0.000000745 -0.000001421 19 6 0.000000238 -0.000000931 -0.000000364 20 6 -0.000000223 0.000001648 0.000000171 21 6 -0.000000171 -0.000001736 0.000003667 22 6 0.000000470 -0.000002063 -0.000001797 23 6 -0.000000213 0.000000374 0.000000058 24 6 0.000000146 -0.000000038 -0.000001008 25 6 -0.000000503 -0.000000326 0.000004205 26 6 -0.000000027 -0.000000722 -0.000001296 27 6 -0.000000064 0.000001332 -0.000000426 28 6 0.000000165 0.000000079 -0.000000982 29 6 -0.000000300 0.000002195 -0.000000477 30 6 -0.000000193 0.000001509 -0.000000595 31 6 -0.000000220 0.000002292 -0.000000228 32 1 0.000000310 -0.000001334 -0.000001825 33 1 0.000000044 -0.000001342 0.000001220 34 1 0.000000181 -0.000002331 0.000000884 35 1 0.000000026 0.000001777 -0.000002189 36 1 0.000000181 0.000001191 -0.000002569 37 1 0.000000389 0.000000582 -0.000003634 38 1 -0.000000363 0.000001301 0.000001520 39 1 -0.000000421 0.000002347 0.000000510 40 1 0.000000323 -0.000001841 -0.000000639 41 1 -0.000000392 0.000002651 0.000000479 42 1 0.000000101 -0.000002912 0.000002982 43 1 0.000000602 -0.000003067 -0.000001838 44 1 -0.000000785 0.000000897 0.000005358 45 1 0.000000469 -0.000001767 -0.000001664 46 1 -0.000000213 0.000001922 -0.000000498 47 1 0.000000233 -0.000000457 -0.000001144 48 1 -0.000000418 0.000003263 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005358 RMS 0.000001481 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 0.000000086 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= -2.23D-11 DEPred=-2.47D-11 R= 9.01D-01 Trust test= 9.01D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.04234709D-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: 0.46702 0.53298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 0.00000 -0.00000 2.78610 R34 2.62606 0.00000 -0.00000 0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 -0.00000 0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 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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=-2.350918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785101 2.573014 2 9 0 -3.575942 -1.125949 1.748584 3 9 0 -7.051387 -1.125029 -1.411082 4 8 0 -0.882150 0.266437 -1.285303 5 7 0 -2.115589 2.064145 0.705493 6 7 0 1.549895 -1.023392 0.242608 7 7 0 -1.794345 2.768366 -0.416006 8 7 0 -3.442151 3.817350 0.726050 9 7 0 8.661456 1.011312 -1.651980 10 6 0 -1.571929 -0.220248 -0.149369 11 6 0 -0.893978 -1.578997 0.258531 12 6 0 -1.436424 0.809748 1.008310 13 6 0 -3.058003 -0.467619 -0.480733 14 6 0 -0.817067 -2.549938 -0.934182 15 6 0 0.478253 -1.405636 0.870544 16 6 0 -3.986880 -0.904010 0.469165 17 6 0 -3.548266 -0.266489 -1.777161 18 6 0 2.663828 -0.995033 1.065035 19 6 0 -5.327197 -1.132320 0.191436 20 6 0 -4.886037 -0.481845 -2.108330 21 6 0 -3.098636 2.706284 1.366348 22 6 0 2.423530 -1.376951 2.363747 23 6 0 -5.753536 -0.911339 -1.112612 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620982 3.804829 -0.356649 26 6 0 5.141467 -0.594457 1.261482 27 6 0 4.024921 -0.131221 -0.833875 28 6 0 6.350353 -0.188777 0.714244 29 6 0 5.229247 0.276397 -1.392259 30 6 0 6.403534 0.251204 -0.620686 31 6 0 7.648662 0.670280 -1.189751 32 1 0 -1.535274 -2.019415 1.026511 33 1 0 -0.376971 1.023145 1.163575 34 1 0 -1.864325 0.423988 1.932565 35 1 0 -0.165979 -2.147811 -1.711265 36 1 0 -1.809388 -2.719935 -1.358773 37 1 0 -0.415363 -3.512144 -0.605496 38 1 0 -1.066909 1.224722 -1.353733 39 1 0 -2.850962 0.060745 -2.538580 40 1 0 -6.007417 -1.468680 0.964116 41 1 0 -5.253123 -0.322714 -3.115596 42 1 0 -3.519730 2.338877 2.291380 43 1 0 3.112713 -1.438321 3.192794 44 1 0 -2.623620 4.572572 -1.117868 45 1 0 5.124521 -0.935509 2.290765 46 1 0 3.116998 -0.112124 -1.424294 47 1 0 7.255035 -0.211814 1.311682 48 1 0 5.267173 0.615153 -2.421819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668650 4.289490 6.325464 0.000000 5 N 5.155651 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814865 7 N 6.016606 4.798461 6.617038 2.801326 1.362676 8 N 7.243453 5.049721 6.482362 4.817482 2.198617 9 N 9.385265 12.879660 15.859238 9.579650 11.082005 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743189 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048640 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043805 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190743 5.932500 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624419 25 C 7.160305 5.445780 6.711469 4.050451 2.100844 26 C 4.724799 8.747169 12.493590 6.596303 7.748687 27 C 4.999352 8.088986 11.135772 4.943810 6.700384 28 C 6.102536 10.023946 13.601478 7.517613 8.760588 29 C 6.319481 9.453191 12.360353 6.112340 7.844949 30 C 6.795676 10.348910 13.548197 7.315950 8.810276 31 C 8.223336 11.741039 14.810928 8.540900 10.043675 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341914 3.897981 7.469360 2.612435 2.077573 34 H 3.490570 2.316417 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219422 37 H 3.803959 4.607047 7.098176 3.867519 5.975321 38 H 5.274531 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162561 6.238468 6.766763 44 H 8.093219 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719421 12.727621 7.093168 7.995637 46 H 4.932210 7.475991 10.218718 4.019429 6.054098 47 H 6.799630 10.878263 14.591817 8.554930 9.662094 48 H 7.142310 9.930981 12.481857 6.263182 8.147689 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674204 12.650145 0.000000 10 C 3.247226 3.008717 4.535006 10.416177 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586754 2.448054 3.626056 10.444374 1.555467 13 C 4.697322 3.474568 4.468205 11.870332 1.542534 14 C 3.052489 5.432120 7.084475 10.150868 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474003 19 C 6.878146 5.297678 5.323387 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064826 2.209483 1.327574 12.258997 3.632192 22 C 2.321093 6.534612 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714886 8.607157 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695085 4.164699 26 C 3.757855 7.888474 9.665879 4.843252 6.870241 27 C 2.842628 6.515065 8.589629 4.844805 5.639255 28 C 4.895244 8.738321 10.580280 3.518583 7.969277 29 C 4.230824 7.516237 9.603058 3.519605 6.931625 30 C 5.091923 8.578065 10.557869 2.596063 8.003275 31 C 6.489618 9.704176 11.686765 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957923 2.747693 4.170651 9.466819 2.167435 34 H 4.075262 3.319155 3.931936 11.134899 2.198860 35 H 2.833048 5.338358 7.228897 9.375883 2.851616 36 H 4.089923 5.568706 7.053261 11.119657 2.787020 37 H 3.282592 6.432908 8.040892 10.195363 3.518846 38 H 3.801314 1.947134 4.085216 9.735275 1.947685 39 H 5.317697 3.599024 5.011925 11.585569 2.724557 40 H 7.604724 6.132478 5.880424 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054797 4.728656 42 H 6.418989 3.239036 2.154567 12.872211 4.037363 43 H 3.364248 7.402626 8.756320 7.762802 5.882145 44 H 7.112239 2.106055 2.154156 11.845708 5.001516 45 H 4.120755 8.301566 9.920982 5.643160 7.162981 46 H 2.462678 5.782314 7.942744 5.661711 4.860366 47 H 5.860904 9.682854 11.445825 3.501050 8.947069 48 H 4.858205 7.650140 9.798748 3.502963 7.255015 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694515 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638762 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591964 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730864 8.383479 6.644469 4.749358 27 C 5.242611 5.839979 7.099696 5.413418 4.136186 28 C 7.390583 7.856043 9.488040 7.724266 5.998894 29 C 6.607683 7.104813 8.370362 6.689986 5.524623 30 C 7.574717 8.026863 9.489836 7.751242 6.330706 31 C 8.951730 9.348247 10.790283 9.061109 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384856 6.909169 8.651811 6.950477 4.881174 46 H 4.590375 5.244145 6.256782 4.654031 3.728596 47 H 8.329750 8.756545 10.470767 8.698825 6.895259 48 H 7.068123 7.532720 8.616773 7.017752 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349850 6.855401 4.591490 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279359 5.656805 5.155040 26 C 9.167895 9.211535 2.517488 10.536946 10.579184 27 C 8.153776 7.632905 2.490905 9.461267 9.008459 28 C 10.364845 10.207634 3.789930 11.727267 11.589187 29 C 9.476036 8.802705 3.773090 10.767130 10.168906 30 C 10.511089 10.032136 4.287209 11.839921 11.410734 31 C 11.858172 11.251391 5.718908 13.173078 12.621009 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870863 4.128504 5.593717 5.021160 36 H 3.373486 3.036139 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131287 4.441386 5.401917 43 H 7.622852 8.392991 2.219315 8.962917 9.643483 44 H 5.862601 4.970528 7.982505 6.447433 5.625538 45 H 9.291763 9.602752 2.749722 10.662286 10.943908 46 H 7.394413 6.676383 2.679860 8.657703 8.040719 47 H 11.294673 11.236337 4.664060 12.665499 12.616458 48 H 9.813417 8.882840 4.639856 11.050948 10.217111 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829238 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711971 7.948388 0.000000 26 C 8.877228 3.035533 11.155170 1.407115 9.067947 27 C 7.977310 3.786962 9.813485 1.406565 7.738750 28 C 9.904040 4.421827 12.262285 2.431996 9.878286 29 C 9.103181 4.971237 11.050359 2.432367 8.668818 30 C 10.013339 5.234325 12.222432 2.813037 9.702569 31 C 11.233138 6.642327 13.495421 4.244750 10.769635 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666770 3.883867 34 H 2.655749 4.670653 5.116851 6.078344 4.152483 35 H 6.452474 4.889326 5.753959 4.937973 6.579965 36 H 6.207438 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384819 7.646226 38 H 3.704292 5.724643 5.156100 5.649564 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339572 40 H 5.104226 8.546828 2.165152 10.016716 6.404862 41 H 5.822754 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209698 8.222028 3.157344 43 H 7.687296 1.079842 9.870390 2.952233 8.541921 44 H 3.143247 8.543547 6.314244 8.509138 1.081153 45 H 9.040881 2.737800 11.398056 2.167582 9.458986 46 H 7.373277 4.053387 8.911917 2.150086 7.028997 47 H 10.757174 5.080140 13.251017 3.414197 10.791314 48 H 9.418588 5.912397 11.202689 3.414756 8.755681 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751468 4.969811 6.850368 6.206416 7.053703 34 H 7.111167 6.530288 8.327107 7.835496 8.654850 35 H 6.278464 4.732873 7.223814 5.923429 7.078357 36 H 7.726434 6.404383 8.791219 7.649935 8.764960 37 H 6.548043 5.585599 7.652542 6.843512 7.788477 38 H 6.978015 5.294862 7.828811 6.367290 7.569188 39 H 8.874045 7.086651 9.762547 8.163965 9.453056 40 H 11.187060 10.279561 12.426386 11.612942 12.629383 41 H 11.281851 9.556412 12.219913 10.639967 11.934471 42 H 9.202253 8.531726 10.309943 9.714299 10.550340 43 H 2.925391 4.330669 4.264608 5.333169 5.312874 44 H 9.625802 8.149197 10.322755 8.955441 10.020525 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370989 3.258469 0.000000 34 H 10.015310 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285345 4.772423 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102886 2.479090 4.868258 4.902487 1.773788 38 H 8.734728 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332201 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160430 4.656748 6.460749 41 H 13.082469 5.818784 6.625669 6.125802 5.584099 42 H 11.816746 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728049 5.461435 5.941633 44 H 10.988759 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864843 5.947546 7.128850 6.743539 46 H 4.604688 5.593553 4.493743 6.030712 3.873540 47 H 2.681454 8.978768 7.732696 9.162558 8.243649 48 H 2.681888 8.068780 6.699095 8.357958 6.136611 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437530 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583464 6.725470 8.406026 9.388542 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036318 6.761486 7.502185 9.376749 11.223383 46 H 5.574428 4.970728 4.392859 6.073554 9.528888 47 H 9.776798 8.567541 8.855666 10.818039 13.326408 48 H 7.894974 7.254298 6.452362 8.137881 11.955054 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685641 0.000000 44 H 5.905000 4.173174 9.360457 0.000000 45 H 11.717498 9.243629 2.261382 10.099081 0.000000 46 H 8.541884 7.991232 4.803782 7.415859 4.302299 47 H 13.269028 11.115818 4.711872 11.241926 2.453860 48 H 10.584779 10.119048 6.354710 8.923344 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377050687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2435 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2553 2043. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000606 -0.000002682 -0.000001924 2 9 0.000000400 -0.000002383 -0.000000524 3 9 -0.000000046 0.000000573 -0.000000095 4 8 -0.000000240 0.000001243 0.000000522 5 7 -0.000000077 -0.000001139 0.000002574 6 7 0.000000133 -0.000000065 -0.000001217 7 7 -0.000000491 0.000000188 0.000003406 8 7 -0.000000380 -0.000001164 0.000004574 9 7 -0.000000365 0.000002919 -0.000000057 10 6 0.000000006 -0.000000059 0.000000117 11 6 0.000000233 -0.000000389 -0.000001466 12 6 0.000000015 -0.000001261 0.000001161 13 6 0.000000016 0.000000106 0.000000010 14 6 0.000000195 0.000000887 -0.000002521 15 6 0.000000316 -0.000000888 -0.000001512 16 6 0.000000139 -0.000001035 -0.000000388 17 6 -0.000000254 0.000001422 0.000000317 18 6 0.000000243 -0.000000831 -0.000001326 19 6 0.000000140 -0.000000927 -0.000000367 20 6 -0.000000250 0.000001599 0.000000309 21 6 -0.000000158 -0.000001904 0.000003440 22 6 0.000000517 -0.000002231 -0.000001723 23 6 -0.000000031 0.000000428 -0.000000072 24 6 0.000000121 -0.000000026 -0.000001101 25 6 -0.000000625 0.000000050 0.000004624 26 6 0.000000312 -0.000000685 -0.000001269 27 6 -0.000000111 0.000001433 -0.000000648 28 6 0.000000135 0.000000078 -0.000001078 29 6 -0.000000205 0.000002182 -0.000000319 30 6 -0.000000103 0.000001502 -0.000000526 31 6 -0.000000362 0.000002248 -0.000000234 32 1 0.000000409 -0.000001325 -0.000001856 33 1 0.000000010 -0.000001317 0.000001256 34 1 0.000000214 -0.000002336 0.000000823 35 1 0.000000032 0.000001805 -0.000002191 36 1 0.000000152 0.000001207 -0.000002570 37 1 0.000000371 0.000000576 -0.000003619 38 1 -0.000000367 0.000001298 0.000001568 39 1 -0.000000382 0.000002337 0.000000578 40 1 0.000000324 -0.000001846 -0.000000618 41 1 -0.000000410 0.000002640 0.000000511 42 1 -0.000000013 -0.000002964 0.000003167 43 1 0.000000634 -0.000003034 -0.000001896 44 1 -0.000000773 0.000000825 0.000005408 45 1 0.000000435 -0.000001814 -0.000001631 46 1 -0.000000202 0.000001938 -0.000000458 47 1 0.000000185 -0.000000475 -0.000001174 48 1 -0.000000446 0.000003297 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005408 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000021 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -5.14D-11 DEPred=-2.35D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-6.63356968D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 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0.00000 0.00000 0.00000 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-4.605672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785102 2.573020 2 9 0 -3.575947 -1.125941 1.748587 3 9 0 -7.051386 -1.125030 -1.411084 4 8 0 -0.882147 0.266427 -1.285303 5 7 0 -2.115585 2.064146 0.705484 6 7 0 1.549893 -1.023393 0.242613 7 7 0 -1.794338 2.768361 -0.416019 8 7 0 -3.442141 3.817356 0.726032 9 7 0 8.661446 1.011332 -1.651980 10 6 0 -1.571928 -0.220251 -0.149367 11 6 0 -0.893979 -1.579000 0.258540 12 6 0 -1.436423 0.809750 1.008308 13 6 0 -3.058003 -0.467623 -0.480732 14 6 0 -0.817070 -2.549946 -0.934169 15 6 0 0.478252 -1.405639 0.870551 16 6 0 -3.986882 -0.904007 0.469166 17 6 0 -3.548263 -0.266498 -1.777161 18 6 0 2.663827 -0.995035 1.065039 19 6 0 -5.327199 -1.132317 0.191436 20 6 0 -4.886034 -0.481853 -2.108332 21 6 0 -3.098631 2.706291 1.366335 22 6 0 2.423532 -1.376954 2.363751 23 6 0 -5.753535 -0.911341 -1.112613 24 6 0 3.958282 -0.571921 0.500206 25 6 0 -2.620970 3.804827 -0.356666 26 6 0 5.141473 -0.594497 1.261469 27 6 0 4.024908 -0.131178 -0.833860 28 6 0 6.350358 -0.188811 0.714230 29 6 0 5.229232 0.276445 -1.392245 30 6 0 6.403528 0.251214 -0.620686 31 6 0 7.648654 0.670296 -1.189751 32 1 0 -1.535276 -2.019413 1.026522 33 1 0 -0.376970 1.023145 1.163574 34 1 0 -1.864326 0.423994 1.932563 35 1 0 -0.165982 -2.147824 -1.711254 36 1 0 -1.809392 -2.719944 -1.358758 37 1 0 -0.415368 -3.512152 -0.605478 38 1 0 -1.066904 1.224712 -1.353736 39 1 0 -2.850957 0.060731 -2.538581 40 1 0 -6.007421 -1.468672 0.964117 41 1 0 -5.253118 -0.322726 -3.115599 42 1 0 -3.519727 2.338890 2.291368 43 1 0 3.112717 -1.438321 3.192797 44 1 0 -2.623605 4.572567 -1.117889 45 1 0 5.124536 -0.935586 2.290739 46 1 0 3.116979 -0.112052 -1.424268 47 1 0 7.255047 -0.211880 1.311656 48 1 0 5.267151 0.615235 -2.421794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668652 4.289491 6.325463 0.000000 5 N 5.155658 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343474 8.759398 3.148489 4.814860 7 N 6.016611 4.798462 6.617039 2.801325 1.362676 8 N 7.243460 5.049724 6.482368 4.817482 2.198617 9 N 9.385264 12.879658 15.859230 9.579640 11.081988 10 C 3.912039 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395888 2.406073 3.868409 12 C 3.743196 2.978670 6.412850 2.421378 1.458243 13 C 5.064399 2.381494 4.152692 2.433210 2.950442 14 C 3.921298 4.103215 6.412841 2.838924 5.066009 15 C 1.767061 4.157608 7.872741 3.048638 4.335279 16 C 5.267603 1.361999 3.602135 3.753326 3.516750 17 C 6.308920 3.629092 3.625322 2.762989 3.694319 18 C 2.553012 6.278468 10.026637 4.437265 5.686005 19 C 6.570217 2.343426 2.353921 4.888326 4.560272 20 C 7.450219 4.123955 2.364018 4.155527 4.698410 21 C 6.043813 3.880715 6.165821 4.230475 1.347388 22 C 1.724365 6.036156 10.202300 5.190743 5.932504 23 C 7.535932 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657023 11.188018 5.226913 6.624413 25 C 7.160311 5.445782 6.711473 4.050451 2.100844 26 C 4.724800 8.747178 12.493591 6.596305 7.748703 27 C 4.999352 8.088979 11.135763 4.943792 6.700349 28 C 6.102536 10.023953 13.601478 7.517613 8.760598 29 C 6.319480 9.453184 12.360343 6.112323 7.844914 30 C 6.795676 10.348909 13.548191 7.315942 8.810263 31 C 8.223335 11.741038 14.810921 8.540891 10.043660 32 H 2.778626 2.341796 6.096664 3.316048 4.137061 33 H 3.341919 3.897982 7.469360 2.612436 2.077573 34 H 3.490579 2.316417 6.362785 3.368110 2.063723 35 H 4.398454 4.964132 6.967424 2.554004 5.232807 36 H 4.789698 3.913714 5.479506 3.127873 5.219422 37 H 3.803955 4.607047 7.098175 3.867519 5.975321 38 H 5.274532 4.630905 6.429510 0.978330 2.458611 39 H 6.525633 4.507063 4.507869 2.342910 3.883091 40 H 6.964490 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490168 42 H 5.950943 3.507538 6.178956 4.903519 2.135913 43 H 2.456338 6.849930 11.162565 6.238467 6.766767 44 H 8.093224 6.449545 7.221760 4.647962 3.142443 45 H 4.454132 8.719436 12.727626 7.093177 7.995673 46 H 4.932210 7.475977 10.218705 4.019398 6.054040 47 H 6.799630 10.878274 14.591819 8.554934 9.662116 48 H 7.142310 9.930969 12.481843 6.263157 8.147637 6 7 8 9 10 6 N 0.000000 7 N 5.098537 0.000000 8 N 6.970434 2.262725 0.000000 9 N 7.635691 10.674183 12.650120 0.000000 10 C 3.247223 3.008716 4.535007 10.416170 0.000000 11 C 2.506285 4.490570 5.986011 10.082959 1.572323 12 C 3.586751 2.448054 3.626056 10.444364 1.555466 13 C 4.697320 3.474569 4.468208 11.870325 1.542534 14 C 3.052490 5.432120 7.084476 10.150874 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542694 4.367733 4.759621 12.967189 2.584977 17 C 5.535665 3.760230 4.791148 12.277033 2.560811 18 C 1.384932 6.019295 7.781830 6.883250 4.474002 19 C 6.878145 5.297678 5.323391 14.271497 3.879442 20 C 6.873235 4.794413 5.348050 13.637158 3.858662 21 C 6.064822 2.209483 1.327574 12.258977 3.632193 22 C 2.321093 6.534614 8.004318 7.793688 4.859777 23 C 7.428948 5.449835 5.575279 14.552639 4.346410 24 C 2.463842 6.714878 8.607149 5.409099 5.579323 25 C 6.408350 1.327067 1.358937 11.695058 4.164699 26 C 3.757854 7.888489 9.665897 4.843251 6.870246 27 C 2.842629 6.515024 8.589586 4.844805 5.639241 28 C 4.895243 8.738329 10.580290 3.518583 7.969279 29 C 4.230824 7.516196 9.603013 3.519604 6.931612 30 C 5.091923 8.578048 10.557850 2.596063 8.003269 31 C 6.489617 9.704156 11.686742 1.164350 9.321728 32 H 3.335391 5.007076 6.147707 10.969637 2.149660 33 H 2.957920 2.747694 4.170651 9.466808 2.167435 34 H 4.075262 3.319155 3.931936 11.134892 2.198860 35 H 2.833050 5.338357 7.228897 9.375888 2.851616 36 H 4.089924 5.568705 7.053262 11.119661 2.787020 37 H 3.282596 6.432907 8.040893 10.195374 3.518846 38 H 3.801308 1.947133 4.085215 9.735260 1.947685 39 H 5.317692 3.599024 5.011928 11.585557 2.724556 40 H 7.604725 6.132478 5.880428 15.105299 4.740463 41 H 7.619022 5.367096 5.931108 14.054786 4.728656 42 H 6.418987 3.239036 2.154567 12.872194 4.037364 43 H 3.364248 7.402628 8.756325 7.762800 5.882147 44 H 7.112231 2.106055 2.154156 11.845676 5.001516 45 H 4.120752 8.301601 9.921024 5.643160 7.162992 46 H 2.462680 5.782246 7.942674 5.661711 4.860342 47 H 5.860903 9.682874 11.445851 3.501050 8.947075 48 H 4.858207 7.650079 9.798680 3.502963 7.254996 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859827 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638766 6.242211 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204379 6.558387 24 C 4.961558 5.591961 7.085293 5.364141 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196919 6.730878 8.383482 6.644460 4.749358 27 C 5.242612 5.839954 7.099685 5.413433 4.136186 28 C 7.390582 7.856052 9.488041 7.724261 5.998894 29 C 6.607684 7.104789 8.370350 6.690000 5.524623 30 C 7.574717 8.026855 9.489830 7.751246 6.330706 31 C 8.951730 9.348237 10.790277 9.061113 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426518 2.755106 3.806114 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985585 40 H 5.163070 5.107561 3.433475 5.631375 6.486654 41 H 5.653771 5.732039 3.432499 5.421962 7.064750 42 H 5.135835 2.885250 3.971679 6.450516 5.658979 43 H 4.968226 5.524534 7.246713 5.806099 3.512022 44 H 6.536661 4.482065 5.098841 7.350342 7.022418 45 H 6.384853 6.909197 8.651820 6.950459 4.881172 46 H 4.590377 5.244102 6.256763 4.654059 3.728597 47 H 8.329748 8.756563 10.470772 8.698814 6.895258 48 H 7.068124 7.532684 8.616756 7.017774 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870148 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824677 4.349852 6.855400 4.591493 5.043053 22 C 6.701234 7.351368 1.374866 8.053113 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850345 1.474339 9.307499 9.221415 25 C 4.972005 4.410597 7.279355 5.656808 5.155044 26 C 9.167901 9.211535 2.517488 10.536950 10.579184 27 C 8.153767 7.632893 2.490905 9.461259 9.008448 28 C 10.364848 10.207633 3.789930 11.727269 11.589186 29 C 9.476027 8.802692 3.773090 10.767121 10.168894 30 C 10.511086 10.032129 4.287209 11.839918 11.410726 31 C 11.858168 11.251382 5.718907 13.173073 12.621000 32 H 2.750481 3.871107 4.322418 3.982837 4.839316 33 H 4.150612 4.513114 3.650919 5.485966 5.770792 34 H 2.900062 4.132128 4.823942 4.176735 5.126413 35 H 4.571716 3.870861 4.128504 5.593715 5.021157 36 H 3.373484 3.036138 5.372132 4.159162 3.877710 37 H 4.551152 4.660702 4.313693 5.515865 5.606080 38 H 4.047307 2.925772 4.969518 5.108156 4.250592 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749004 4.831334 7.131288 4.441389 5.401920 43 H 7.622857 8.392992 2.219315 8.962922 9.643485 44 H 5.862604 4.970531 7.982500 6.447437 5.625542 45 H 9.291774 9.602757 2.749721 10.662295 10.943912 46 H 7.394398 6.676364 2.679860 8.657689 8.040703 47 H 11.294680 11.236338 4.664059 12.665505 12.616459 48 H 9.813402 8.882822 4.639856 11.050935 10.217094 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126496 8.897546 0.000000 24 C 7.829232 2.544865 9.850675 0.000000 25 C 2.098493 7.726483 5.711975 7.948378 0.000000 26 C 8.877247 3.035534 11.155172 1.407115 9.067963 27 C 7.977273 3.786961 9.813476 1.406565 7.738705 28 C 9.904052 4.421827 12.262285 2.431996 9.878294 29 C 9.103143 4.971236 11.050349 2.432367 8.668771 30 C 10.013325 5.234325 12.222426 2.813036 9.702548 31 C 11.233120 6.642327 13.495414 4.244750 10.769611 32 H 4.989171 4.227658 4.857719 5.705385 6.083890 33 H 3.206482 3.878623 6.150667 4.666766 3.883867 34 H 2.655749 4.670660 5.116851 6.078344 4.152483 35 H 6.452474 4.889324 5.753956 4.937973 6.579965 36 H 6.207439 5.794683 4.346021 6.429294 6.650977 37 H 7.053863 4.629767 5.959650 5.384823 7.646226 38 H 3.704292 5.724642 5.156101 5.649557 3.172738 39 H 4.723208 7.343026 3.376873 7.483329 4.339574 40 H 5.104229 8.546833 2.165152 10.016717 6.404866 41 H 5.822756 9.490292 2.146821 9.898790 5.619307 42 H 1.080737 7.009641 5.209701 8.222025 3.157343 43 H 7.687302 1.079842 9.870394 2.952232 8.541923 44 H 3.143247 8.543548 6.314249 8.509126 1.081153 45 H 9.040922 2.737802 11.398063 2.167582 9.459025 46 H 7.373216 4.053385 8.911903 2.150086 7.028924 47 H 10.757200 5.080141 13.251020 3.414197 10.791337 48 H 9.418531 5.912395 11.202674 3.414756 8.755610 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159716 8.101348 7.541881 8.419836 33 H 5.751484 4.969782 6.850379 6.206390 7.053695 34 H 7.111183 6.530268 8.327118 7.835477 8.654845 35 H 6.278454 4.732889 7.223807 5.923444 7.078360 36 H 7.726426 6.404396 8.791214 7.649948 8.764964 37 H 6.548030 5.585624 7.652534 6.843536 7.788485 38 H 6.978021 5.294833 7.828813 6.367262 7.569175 39 H 8.874043 7.086637 9.762543 8.163950 9.453047 40 H 11.187066 10.279554 12.426390 11.612934 12.629380 41 H 11.281849 9.556401 12.219909 10.639954 11.934462 42 H 9.202273 8.531694 10.309956 9.714266 10.550328 43 H 2.925392 4.330667 4.264608 5.333166 5.312872 44 H 9.625816 8.149148 10.322761 8.955389 10.020501 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370979 3.258468 0.000000 34 H 10.015304 2.626675 1.778357 0.000000 35 H 8.323599 3.063800 4.285346 4.772424 0.000000 36 H 10.048728 2.501089 4.735473 4.551940 1.775492 37 H 9.102896 2.479090 4.868258 4.902487 1.773788 38 H 8.734714 4.050846 2.617917 3.475169 3.509057 39 H 10.603431 4.332202 4.555524 4.593096 3.573692 40 H 13.989379 4.506361 6.160431 4.656748 6.460748 41 H 13.082458 5.818785 6.625670 6.125801 5.584096 42 H 11.816731 4.953048 3.588875 2.556544 6.884707 43 H 6.650392 5.160838 4.728052 5.461443 5.941630 44 H 10.988731 7.016919 4.780255 5.205038 7.180227 45 H 4.589536 6.864839 5.947580 7.128881 6.743519 46 H 4.604688 5.593556 4.493693 6.030677 3.873572 47 H 2.681454 8.978767 7.732716 9.162578 8.243636 48 H 2.681888 8.068783 6.699056 8.357928 6.136636 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195151 4.736504 2.437530 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798241 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381976 4.737905 43 H 6.825421 5.583462 6.725469 8.406024 9.388549 44 H 7.341776 8.396521 3.699605 4.735686 7.230596 45 H 8.036301 6.761458 7.502201 9.376751 11.223394 46 H 5.574453 4.970772 4.392811 6.073533 9.528875 47 H 9.776787 8.567524 8.855675 10.818038 13.326416 48 H 7.894994 7.254333 6.452322 8.137861 11.955042 41 42 43 44 45 41 H 0.000000 42 H 6.270896 0.000000 43 H 10.536964 7.685649 0.000000 44 H 5.905004 4.173174 9.360458 0.000000 45 H 11.717500 9.243672 2.261386 10.099119 0.000000 46 H 8.541868 7.991178 4.803779 7.415782 4.302299 47 H 13.269027 11.115845 4.711873 11.241948 2.453860 48 H 10.584763 10.118997 6.354707 8.923266 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691305 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378344075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3463 3159. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000618 -0.000002785 -0.000001968 2 9 0.000000419 -0.000002351 -0.000000679 3 9 -0.000000050 0.000000570 -0.000000106 4 8 -0.000000241 0.000001256 0.000000527 5 7 -0.000000345 -0.000001004 0.000002611 6 7 0.000000220 -0.000000149 -0.000001279 7 7 -0.000000283 0.000000320 0.000003411 8 7 -0.000000422 -0.000001366 0.000004821 9 7 -0.000000271 0.000002944 -0.000000111 10 6 -0.000000007 -0.000000075 -0.000000030 11 6 0.000000265 -0.000000465 -0.000001472 12 6 -0.000000016 -0.000001382 0.000001193 13 6 -0.000000019 0.000000083 0.000000182 14 6 0.000000180 0.000000905 -0.000002476 15 6 0.000000170 -0.000000764 -0.000001382 16 6 0.000000218 -0.000001037 -0.000000276 17 6 -0.000000179 0.000001439 0.000000320 18 6 0.000000342 -0.000000797 -0.000001387 19 6 0.000000215 -0.000000926 -0.000000348 20 6 -0.000000233 0.000001628 0.000000226 21 6 -0.000000189 -0.000001806 0.000003556 22 6 0.000000487 -0.000002146 -0.000001745 23 6 -0.000000147 0.000000390 -0.000000001 24 6 0.000000139 -0.000000036 -0.000001060 25 6 -0.000000595 -0.000000053 0.000004401 26 6 0.000000185 -0.000000689 -0.000001283 27 6 -0.000000052 0.000001402 -0.000000576 28 6 0.000000156 0.000000125 -0.000001161 29 6 -0.000000134 0.000002177 -0.000000321 30 6 -0.000000050 0.000001533 -0.000000608 31 6 -0.000000592 0.000002170 -0.000000096 32 1 0.000000376 -0.000001315 -0.000001857 33 1 0.000000040 -0.000001321 0.000001240 34 1 0.000000207 -0.000002325 0.000000837 35 1 0.000000036 0.000001796 -0.000002203 36 1 0.000000167 0.000001201 -0.000002570 37 1 0.000000378 0.000000584 -0.000003630 38 1 -0.000000381 0.000001305 0.000001546 39 1 -0.000000395 0.000002351 0.000000543 40 1 0.000000320 -0.000001845 -0.000000632 41 1 -0.000000405 0.000002649 0.000000489 42 1 0.000000062 -0.000002933 0.000003049 43 1 0.000000627 -0.000003049 -0.000001854 44 1 -0.000000776 0.000000854 0.000005387 45 1 0.000000443 -0.000001771 -0.000001629 46 1 -0.000000216 0.000001910 -0.000000484 47 1 0.000000176 -0.000000451 -0.000001151 48 1 -0.000000447 0.000003250 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005387 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000047 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= 7.73D-12 DEPred=-4.61D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.05527409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 -0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 0.00000 0.00000 -0.00000 -0.00000 2.07130 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00001 0.00001 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13550 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71820 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.699863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785102 2.573004 2 9 0 -3.575935 -1.125960 1.748579 3 9 0 -7.051390 -1.125025 -1.411076 4 8 0 -0.882154 0.266449 -1.285305 5 7 0 -2.115592 2.064143 0.705505 6 7 0 1.549898 -1.023392 0.242600 7 7 0 -1.794350 2.768373 -0.415989 8 7 0 -3.442162 3.817341 0.726073 9 7 0 8.661467 1.011290 -1.651978 10 6 0 -1.571930 -0.220243 -0.149373 11 6 0 -0.893976 -1.578995 0.258518 12 6 0 -1.436423 0.809746 1.008313 13 6 0 -3.058004 -0.467615 -0.480734 14 6 0 -0.817062 -2.549926 -0.934202 15 6 0 0.478253 -1.405636 0.870534 16 6 0 -3.986878 -0.904013 0.469163 17 6 0 -3.548271 -0.266477 -1.777159 18 6 0 2.663828 -0.995031 1.065031 19 6 0 -5.327195 -1.132324 0.191436 20 6 0 -4.886042 -0.481833 -2.108326 21 6 0 -3.098641 2.706274 1.366365 22 6 0 2.423527 -1.376950 2.363742 23 6 0 -5.753538 -0.911335 -1.112608 24 6 0 3.958286 -0.571922 0.500203 25 6 0 -2.620993 3.804830 -0.356627 26 6 0 5.141456 -0.594401 1.261502 27 6 0 4.024937 -0.131281 -0.833896 28 6 0 6.350345 -0.188727 0.714264 29 6 0 5.229266 0.276330 -1.392279 30 6 0 6.403540 0.251193 -0.620686 31 6 0 7.648671 0.670263 -1.189749 32 1 0 -1.535272 -2.019419 1.026494 33 1 0 -0.376971 1.023144 1.163575 34 1 0 -1.864320 0.423979 1.932567 35 1 0 -0.165976 -2.147793 -1.711282 36 1 0 -1.809383 -2.719924 -1.358794 37 1 0 -0.415356 -3.512134 -0.605523 38 1 0 -1.066916 1.224734 -1.353730 39 1 0 -2.850970 0.060763 -2.538579 40 1 0 -6.007412 -1.468691 0.964116 41 1 0 -5.253132 -0.322695 -3.115590 42 1 0 -3.519732 2.338859 2.291395 43 1 0 3.112707 -1.438324 3.192791 44 1 0 -2.623636 4.572578 -1.117842 45 1 0 5.124500 -0.935400 2.290801 46 1 0 3.117024 -0.112227 -1.424330 47 1 0 7.255017 -0.211720 1.311718 48 1 0 5.267204 0.615039 -2.421854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463810 0.000000 3 F 8.794682 4.697042 0.000000 4 O 4.668650 4.289489 6.325464 0.000000 5 N 5.155642 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343469 8.759402 3.148501 4.814869 7 N 6.016600 4.798461 6.617040 2.801328 1.362676 8 N 7.243444 5.049717 6.482354 4.817481 2.198617 9 N 9.385265 12.879660 15.859248 9.579662 11.082022 10 C 3.912033 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395887 2.406074 3.868410 12 C 3.743181 2.978668 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412846 2.838923 5.066010 15 C 1.767061 4.157599 7.872738 3.048642 4.335277 16 C 5.267588 1.361999 3.602135 3.753325 3.516748 17 C 6.308914 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278457 10.026637 4.437274 5.686005 19 C 6.570201 2.343426 2.353921 4.888326 4.560270 20 C 7.450211 4.123954 2.364019 4.155528 4.698408 21 C 6.043794 3.880710 6.165813 4.230475 1.347388 22 C 1.724365 6.036138 10.202292 5.190745 5.932492 23 C 7.535920 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657016 11.188023 5.226927 6.624423 25 C 7.160298 5.445778 6.711464 4.050450 2.100844 26 C 4.724799 8.747155 12.493587 6.596299 7.748660 27 C 4.999353 8.088994 11.135784 4.943835 6.700428 28 C 6.102536 10.023934 13.601478 7.517612 8.760570 29 C 6.319482 9.453199 12.360366 6.112364 7.844992 30 C 6.795677 10.348908 13.548204 7.315961 8.810288 31 C 8.223336 11.741039 14.810936 8.540912 10.043691 32 H 2.778626 2.341790 6.096657 3.316047 4.137062 33 H 3.341909 3.897980 7.469359 2.612434 2.077573 34 H 3.490557 2.316418 6.362787 3.368111 2.063723 35 H 4.398461 4.964132 6.967432 2.554003 5.232807 36 H 4.789702 3.913719 5.479513 3.127871 5.219424 37 H 3.803965 4.607048 7.098179 3.867518 5.975321 38 H 5.274530 4.630903 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342913 3.883091 40 H 6.964472 2.577776 2.617161 5.859939 5.262515 41 H 8.406659 5.207530 2.604388 4.775194 5.490166 42 H 5.950920 3.507531 6.178947 4.903518 2.135913 43 H 2.456337 6.849909 11.162554 6.238470 6.766755 44 H 8.093214 6.449541 7.221750 4.647962 3.142443 45 H 4.454132 8.719397 12.727613 7.093156 7.995583 46 H 4.932212 7.476009 10.218736 4.019471 6.054176 47 H 6.799630 10.878245 14.591813 8.554924 9.662057 48 H 7.142311 9.930997 12.481876 6.263214 8.147757 6 7 8 9 10 6 N 0.000000 7 N 5.098550 0.000000 8 N 6.970445 2.262725 0.000000 9 N 7.635691 10.674227 12.650173 0.000000 10 C 3.247229 3.008718 4.535004 10.416185 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586757 2.448054 3.626056 10.444384 1.555467 13 C 4.697325 3.474569 4.468200 11.870340 1.542534 14 C 3.052486 5.432122 7.084473 10.150861 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542694 4.367733 4.759612 12.967199 2.584976 17 C 5.535673 3.760231 4.791137 12.277054 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474004 19 C 6.878146 5.297679 5.323380 14.271507 3.879441 20 C 6.873243 4.794414 5.348038 13.637180 3.858661 21 C 6.064830 2.209483 1.327574 12.259018 3.632191 22 C 2.321093 6.534607 8.004307 7.793690 4.859773 23 C 7.428952 5.449835 5.575266 14.552655 4.346410 24 C 2.463842 6.714894 8.607165 5.409099 5.579329 25 C 6.408364 1.327067 1.358938 11.695115 4.164697 26 C 3.757856 7.888449 9.665850 4.843251 6.870234 27 C 2.842627 6.515117 8.589685 4.844805 5.639274 28 C 4.895245 8.738304 10.580261 3.518583 7.969272 29 C 4.230823 7.516289 9.603116 3.519604 6.931642 30 C 5.091923 8.578083 10.557890 2.596063 8.003281 31 C 6.489617 9.704196 11.686790 1.164350 9.321742 32 H 3.335391 5.007078 6.147703 10.969635 2.149660 33 H 2.957926 2.747692 4.170653 9.466828 2.167434 34 H 4.075261 3.319155 3.931936 11.134904 2.198861 35 H 2.833047 5.338359 7.228895 9.375876 2.851616 36 H 4.089921 5.568708 7.053260 11.119650 2.787021 37 H 3.282586 6.432909 8.040890 10.195349 3.518847 38 H 3.801323 1.947137 4.085216 9.735293 1.947685 39 H 5.317705 3.599026 5.011920 11.585584 2.724558 40 H 7.604723 6.132479 5.880417 15.105306 4.740462 41 H 7.619031 5.367096 5.931095 14.054811 4.728656 42 H 6.418990 3.239035 2.154567 12.872228 4.037361 43 H 3.364248 7.402621 8.756314 7.762804 5.882143 44 H 7.112247 2.106055 2.154156 11.845743 5.001515 45 H 4.120758 8.301514 9.920918 5.643159 7.162965 46 H 2.462674 5.782405 7.942837 5.661710 4.860398 47 H 5.860905 9.682818 11.445783 3.501050 8.947058 48 H 4.858203 7.650221 9.798838 3.502963 7.255041 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837472 4.511111 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480234 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859831 5.851419 20 C 4.768889 4.825090 2.447648 4.712980 6.205053 21 C 4.944835 2.547153 3.672464 6.174613 5.472460 22 C 3.934287 4.638754 6.242205 4.770086 2.452464 23 C 5.093241 5.108611 2.803936 5.204383 6.558385 24 C 4.961558 5.591965 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296530 6.631040 6.185484 26 C 6.196922 6.730842 8.383473 6.644481 4.749360 27 C 5.242609 5.840010 7.099712 5.413397 4.136185 28 C 7.390584 7.856027 9.488036 7.724275 5.998895 29 C 6.607682 7.104842 8.370377 6.689966 5.524623 30 C 7.574717 8.026870 9.489842 7.751236 6.330706 31 C 8.951730 9.348255 10.790291 9.061102 7.743966 32 H 1.093170 2.830950 2.645476 2.154435 2.110768 33 H 2.803131 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261365 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722979 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787134 3.891319 2.134660 3.677840 4.985590 40 H 5.163067 5.107560 3.433475 5.631378 6.486647 41 H 5.653771 5.732038 3.432499 5.421967 7.064752 42 H 5.135831 2.885249 3.971673 6.450513 5.658973 43 H 4.968225 5.524522 7.246706 5.806102 3.512021 44 H 6.536661 4.482065 5.098836 7.350340 7.022420 45 H 6.384860 6.909126 8.651798 6.950503 4.881177 46 H 4.590371 5.244203 6.256808 4.653992 3.728595 47 H 8.329752 8.756516 10.470758 8.698841 6.895260 48 H 7.068120 7.532766 8.616796 7.017721 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870154 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824671 4.349845 6.855400 4.591486 5.043045 22 C 6.701222 7.351366 1.374866 8.053101 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850355 1.474339 9.307500 9.221425 25 C 4.971999 4.410589 7.279362 5.656801 5.155034 26 C 9.167886 9.211534 2.517488 10.536938 10.579184 27 C 8.153788 7.632923 2.490905 9.461278 9.008475 28 C 10.364838 10.207636 3.789930 11.727262 11.589190 29 C 9.476048 8.802723 3.773090 10.767141 10.168923 30 C 10.511092 10.032147 4.287210 11.839925 11.410744 31 C 11.858176 11.251402 5.718908 13.173083 12.621020 32 H 2.750475 3.871103 4.322418 3.982830 4.839310 33 H 4.150611 4.513113 3.650917 5.485966 5.770790 34 H 2.900063 4.132129 4.823933 4.176736 5.126414 35 H 4.571720 3.870867 4.128506 5.593720 5.021165 36 H 3.373491 3.036143 5.372132 4.159169 3.877716 37 H 4.551155 4.660706 4.313691 5.515869 5.606084 38 H 4.047305 2.925770 4.969528 5.108155 4.250590 39 H 3.356723 1.083086 6.671859 3.874033 2.149662 40 H 2.155551 3.873924 8.684753 1.082992 3.416323 41 H 3.846009 2.168203 8.978189 3.405497 1.083817 42 H 3.748996 4.831327 7.131284 4.441380 5.401912 43 H 7.622843 8.392989 2.219316 8.962908 9.643480 44 H 5.862598 4.970523 7.982510 6.447430 5.625532 45 H 9.291746 9.602745 2.749723 10.662272 10.943902 46 H 7.394434 6.676409 2.679860 8.657721 8.040742 47 H 11.294661 11.236334 4.664060 12.665489 12.616457 48 H 9.813436 8.882865 4.639856 11.050966 10.217134 21 22 23 24 25 21 C 0.000000 22 C 6.939871 0.000000 23 C 5.126488 8.897539 0.000000 24 C 7.829242 2.544865 9.850680 0.000000 25 C 2.098493 7.726476 5.711967 7.948398 0.000000 26 C 8.877199 3.035533 11.155167 1.407115 9.067921 27 C 7.977358 3.786964 9.813498 1.406565 7.738808 28 C 9.904019 4.421827 12.262284 2.431996 9.878270 29 C 9.103229 4.971238 11.050373 2.432367 8.668879 30 C 10.013354 5.234326 12.222439 2.813037 9.702591 31 C 11.233156 6.642328 13.495430 4.244750 10.769662 32 H 4.989169 4.227658 4.857713 5.705385 6.083888 33 H 3.206484 3.878612 6.150667 4.666770 3.883868 34 H 2.655749 4.670641 5.116852 6.078341 4.152483 35 H 6.452472 4.889330 5.753963 4.937972 6.579964 36 H 6.207439 5.794685 4.346028 6.429292 6.650975 37 H 7.053861 4.629773 5.959655 5.384814 7.646225 38 H 3.704293 5.724644 5.156100 5.649575 3.172738 39 H 4.723204 7.343030 3.376873 7.483345 4.339567 40 H 5.104222 8.546818 2.165152 10.016714 6.404859 41 H 5.822749 9.490291 2.146821 9.898802 5.619297 42 H 1.080736 7.009622 5.209692 8.222030 3.157344 43 H 7.687286 1.079842 9.870384 2.952234 8.541917 44 H 3.143247 8.543544 6.314240 8.509150 1.081153 45 H 9.040820 2.737799 11.398047 2.167582 9.458928 46 H 7.373359 4.053388 8.911937 2.150086 7.029094 47 H 10.757133 5.080139 13.251013 3.414197 10.791276 48 H 9.418664 5.912398 11.202709 3.414756 8.755774 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794211 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728344 2.459427 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541877 8.419835 33 H 5.751441 4.969847 6.850349 6.206449 7.053710 34 H 7.111141 6.530312 8.327088 7.835519 8.654852 35 H 6.278479 4.732851 7.223825 5.923408 7.078352 36 H 7.726446 6.404365 8.791228 7.649918 8.764956 37 H 6.548061 5.585564 7.652554 6.843479 7.788466 38 H 6.978006 5.294901 7.828807 6.367327 7.569204 39 H 8.874048 7.086672 9.762552 8.163987 9.453070 40 H 11.187050 10.279570 12.426379 11.612951 12.629384 41 H 11.281853 9.556429 12.219918 10.639985 11.934483 42 H 9.202222 8.531768 10.309920 9.714342 10.550351 43 H 2.925390 4.330673 4.264608 5.333172 5.312876 44 H 9.625778 8.149260 10.322740 8.955508 10.020551 45 H 1.084447 3.408720 2.132062 3.878704 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.370997 3.258472 0.000000 34 H 10.015314 2.626678 1.778357 0.000000 35 H 8.323589 3.063800 4.285342 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551945 1.775492 37 H 9.102873 2.479091 4.868257 4.902488 1.773788 38 H 8.734746 4.050846 2.617917 3.475171 3.509056 39 H 10.603457 4.332200 4.555523 4.593098 3.573700 40 H 13.989385 4.506354 6.160430 4.656749 6.460752 41 H 13.082482 5.818780 6.625668 6.125803 5.584104 42 H 11.816760 4.953044 3.588877 2.556543 6.884704 43 H 6.650396 5.160836 4.728043 5.461423 5.941636 44 H 10.988791 7.016917 4.780256 5.205038 7.180226 45 H 4.589534 6.864848 5.947496 7.128804 6.743567 46 H 4.604687 5.593548 4.493809 6.030760 3.873494 47 H 2.681454 8.978771 7.732663 9.162526 8.243667 48 H 2.681888 8.068776 6.699146 8.357997 6.136578 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195155 4.736509 2.437528 0.000000 40 H 4.958321 6.157152 6.085676 4.956938 0.000000 41 H 4.548894 6.314827 4.798238 2.500073 4.304213 42 H 6.468420 7.229343 4.532606 5.381971 4.737895 43 H 6.825423 5.583467 6.725472 8.406028 9.388530 44 H 7.341774 8.396519 3.699605 4.735678 7.230589 45 H 8.036342 6.761527 7.502161 9.376746 11.223367 46 H 5.574394 4.970666 4.392926 6.073584 9.528904 47 H 9.776813 8.567565 8.855652 10.818041 13.326396 48 H 7.894945 7.254247 6.452417 8.137910 11.955070 41 42 43 44 45 41 H 0.000000 42 H 6.270887 0.000000 43 H 10.536961 7.685628 0.000000 44 H 5.904993 4.173174 9.360455 0.000000 45 H 11.717496 9.243567 2.261377 10.099023 0.000000 46 H 8.541906 7.991306 4.803786 7.415963 4.302299 47 H 13.269030 11.115775 4.711870 11.241888 2.453859 48 H 10.584804 10.119116 6.354714 8.923447 4.963199 46 47 48 46 H 0.000000 47 H 4.961738 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376533302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1650 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1650 1449. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000524 -0.000002420 -0.000001885 2 9 0.000000304 -0.000002389 -0.000000541 3 9 -0.000000112 0.000000568 -0.000000103 4 8 -0.000000180 0.000001249 0.000000467 5 7 0.000000059 -0.000000986 0.000002687 6 7 0.000000048 0.000000131 -0.000001136 7 7 -0.000000705 -0.000000126 0.000003048 8 7 -0.000000401 -0.000001122 0.000004548 9 7 -0.000000458 0.000002893 0.000000011 10 6 -0.000000002 -0.000000041 0.000000309 11 6 0.000000183 -0.000000320 -0.000001450 12 6 0.000000136 -0.000001114 0.000001184 13 6 -0.000000059 0.000000119 -0.000000262 14 6 0.000000213 0.000000812 -0.000002634 15 6 0.000000522 -0.000001208 -0.000001612 16 6 0.000000120 -0.000001093 -0.000000236 17 6 -0.000000297 0.000001415 0.000000325 18 6 0.000000188 -0.000000799 -0.000001260 19 6 0.000000119 -0.000000920 -0.000000344 20 6 -0.000000285 0.000001572 0.000000358 21 6 -0.000000194 -0.000002104 0.000003280 22 6 0.000000547 -0.000002452 -0.000001692 23 6 0.000000127 0.000000474 -0.000000164 24 6 0.000000135 -0.000000012 -0.000001112 25 6 -0.000000455 0.000000188 0.000004934 26 6 0.000000416 -0.000000682 -0.000001232 27 6 -0.000000174 0.000001474 -0.000000773 28 6 0.000000035 -0.000000004 -0.000000898 29 6 -0.000000285 0.000002164 -0.000000293 30 6 -0.000000115 0.000001508 -0.000000543 31 6 -0.000000126 0.000002329 -0.000000405 32 1 0.000000469 -0.000001313 -0.000001858 33 1 -0.000000009 -0.000001299 0.000001284 34 1 0.000000211 -0.000002375 0.000000779 35 1 0.000000018 0.000001830 -0.000002155 36 1 0.000000133 0.000001228 -0.000002560 37 1 0.000000339 0.000000592 -0.000003596 38 1 -0.000000341 0.000001303 0.000001634 39 1 -0.000000350 0.000002320 0.000000630 40 1 0.000000323 -0.000001854 -0.000000603 41 1 -0.000000436 0.000002633 0.000000524 42 1 -0.000000080 -0.000002944 0.000003200 43 1 0.000000669 -0.000003015 -0.000001965 44 1 -0.000000774 0.000000832 0.000005385 45 1 0.000000416 -0.000001830 -0.000001644 46 1 -0.000000186 0.000001944 -0.000000440 47 1 0.000000222 -0.000000474 -0.000001166 48 1 -0.000000454 0.000003317 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005385 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000065 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= 4.68D-11 DEPred=-2.70D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-7.31934269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.50592 0.49408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 0.00000 2.65566 R50 2.04945 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.210473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785103 2.573013 2 9 0 -3.575943 -1.125951 1.748583 3 9 0 -7.051387 -1.125027 -1.411083 4 8 0 -0.882149 0.266438 -1.285302 5 7 0 -2.115589 2.064144 0.705495 6 7 0 1.549895 -1.023392 0.242608 7 7 0 -1.794344 2.768366 -0.416003 8 7 0 -3.442150 3.817350 0.726053 9 7 0 8.661455 1.011312 -1.651981 10 6 0 -1.571929 -0.220248 -0.149369 11 6 0 -0.893978 -1.578998 0.258530 12 6 0 -1.436424 0.809747 1.008312 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817067 -2.549937 -0.934184 15 6 0 0.478253 -1.405637 0.870544 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548266 -0.266487 -1.777161 18 6 0 2.663828 -0.995033 1.065035 19 6 0 -5.327198 -1.132320 0.191434 20 6 0 -4.886036 -0.481843 -2.108331 21 6 0 -3.098636 2.706283 1.366350 22 6 0 2.423530 -1.376953 2.363747 23 6 0 -5.753536 -0.911338 -1.112613 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620980 3.804829 -0.356645 26 6 0 5.141465 -0.594448 1.261485 27 6 0 4.024922 -0.131230 -0.833878 28 6 0 6.350351 -0.188768 0.714246 29 6 0 5.229248 0.276387 -1.392263 30 6 0 6.403533 0.251204 -0.620687 31 6 0 7.648662 0.670280 -1.189752 32 1 0 -1.535274 -2.019416 1.026510 33 1 0 -0.376971 1.023144 1.163577 34 1 0 -1.864325 0.423986 1.932566 35 1 0 -0.165979 -2.147810 -1.711266 36 1 0 -1.809389 -2.719934 -1.358774 37 1 0 -0.415363 -3.512144 -0.605498 38 1 0 -1.066909 1.224723 -1.353732 39 1 0 -2.850961 0.060747 -2.538580 40 1 0 -6.007418 -1.468681 0.964114 41 1 0 -5.253123 -0.322710 -3.115596 42 1 0 -3.519730 2.338875 2.291382 43 1 0 3.112713 -1.438324 3.192793 44 1 0 -2.623618 4.572573 -1.117864 45 1 0 5.124518 -0.935491 2.290770 46 1 0 3.117001 -0.112141 -1.424300 47 1 0 7.255032 -0.211797 1.311686 48 1 0 5.267176 0.615136 -2.421825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463824 0.000000 3 F 8.794691 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155650 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814864 7 N 6.016605 4.798462 6.617038 2.801326 1.362676 8 N 7.243453 5.049722 6.482363 4.817482 2.198617 9 N 9.385264 12.879660 15.859237 9.579649 11.082005 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743189 2.978670 6.412849 2.421378 1.458244 13 C 5.064395 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267598 1.361999 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686005 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043805 3.880714 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190743 5.932499 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188020 5.226918 6.624418 25 C 7.160304 5.445781 6.711469 4.050451 2.100844 26 C 4.724800 8.747169 12.493589 6.596300 7.748681 27 C 4.999352 8.088988 11.135772 4.943812 6.700389 28 C 6.102536 10.023945 13.601477 7.517611 8.760583 29 C 6.319481 9.453193 12.360353 6.112342 7.844953 30 C 6.795676 10.348910 13.548196 7.315950 8.810275 31 C 8.223335 11.741039 14.810927 8.540899 10.043675 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341914 3.897981 7.469360 2.612435 2.077573 34 H 3.490570 2.316418 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219423 37 H 3.803960 4.607047 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507537 6.178954 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238468 6.766763 44 H 8.093219 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719419 12.727620 7.093164 7.995627 46 H 4.932211 7.475994 10.218719 4.019433 6.054109 47 H 6.799630 10.878261 14.591816 8.554927 9.662086 48 H 7.142310 9.930984 12.481857 6.263184 8.147697 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674203 12.650144 0.000000 10 C 3.247226 3.008717 4.535006 10.416177 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444374 1.555467 13 C 4.697322 3.474569 4.468205 11.870332 1.542534 14 C 3.052489 5.432120 7.084475 10.150868 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759618 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277041 2.560811 18 C 1.384932 6.019297 7.781831 6.883250 4.474003 19 C 6.878146 5.297678 5.323388 14.271501 3.879441 20 C 6.873238 4.794413 5.348046 13.637166 3.858662 21 C 6.064826 2.209483 1.327574 12.258996 3.632192 22 C 2.321093 6.534611 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552645 4.346410 24 C 2.463842 6.714885 8.607156 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695084 4.164699 26 C 3.757855 7.888468 9.665872 4.843251 6.870240 27 C 2.842628 6.515070 8.589635 4.844805 5.639257 28 C 4.895244 8.738316 10.580273 3.518583 7.969275 29 C 4.230824 7.516242 9.603063 3.519604 6.931627 30 C 5.091923 8.578065 10.557868 2.596063 8.003275 31 C 6.489617 9.704175 11.686764 1.164350 9.321734 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957923 2.747693 4.170651 9.466819 2.167435 34 H 4.075263 3.319155 3.931936 11.134899 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089923 5.568706 7.053261 11.119656 2.787020 37 H 3.282592 6.432908 8.040892 10.195363 3.518846 38 H 3.801314 1.947134 4.085216 9.735274 1.947685 39 H 5.317697 3.599024 5.011925 11.585567 2.724557 40 H 7.604725 6.132478 5.880425 15.105302 4.740463 41 H 7.619025 5.367095 5.931103 14.054795 4.728656 42 H 6.418989 3.239036 2.154567 12.872210 4.037363 43 H 3.364248 7.402625 8.756320 7.762802 5.882145 44 H 7.112238 2.106055 2.154156 11.845706 5.001516 45 H 4.120755 8.301556 9.920970 5.643160 7.162978 46 H 2.462677 5.782325 7.942756 5.661710 4.860370 47 H 5.860904 9.682845 11.445815 3.501049 8.947066 48 H 4.858205 7.650149 9.798758 3.502963 7.255018 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770084 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591963 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196921 6.730860 8.383477 6.644471 4.749359 27 C 5.242611 5.839983 7.099698 5.413415 4.136186 28 C 7.390583 7.856040 9.488038 7.724268 5.998895 29 C 6.607683 7.104816 8.370363 6.689983 5.524623 30 C 7.574717 8.026863 9.489835 7.751241 6.330706 31 C 8.951730 9.348246 10.790283 9.061108 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971678 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384857 6.909162 8.651809 6.950482 4.881174 46 H 4.590374 5.244154 6.256785 4.654026 3.728596 47 H 8.329750 8.756540 10.470764 8.698828 6.895259 48 H 7.068122 7.532726 8.616775 7.017748 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221419 25 C 4.972003 4.410594 7.279358 5.656805 5.155040 26 C 9.167894 9.211533 2.517488 10.536945 10.579183 27 C 8.153778 7.632906 2.490905 9.461268 9.008459 28 C 10.364844 10.207633 3.789930 11.727266 11.589186 29 C 9.476037 8.802705 3.773090 10.767131 10.168906 30 C 10.511089 10.032136 4.287209 11.839921 11.410733 31 C 11.858172 11.251390 5.718907 13.173077 12.621008 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969521 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831332 7.131287 4.441387 5.401918 43 H 7.622852 8.392990 2.219315 8.962918 9.643483 44 H 5.862602 4.970528 7.982504 6.447434 5.625538 45 H 9.291761 9.602750 2.749722 10.662285 10.943906 46 H 7.394416 6.676385 2.679860 8.657705 8.040720 47 H 11.294671 11.236334 4.664059 12.665497 12.616457 48 H 9.813419 8.882841 4.639856 11.050949 10.217111 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829237 2.544865 9.850677 0.000000 25 C 2.098493 7.726479 5.711972 7.948387 0.000000 26 C 8.877222 3.035533 11.155169 1.407115 9.067940 27 C 7.977316 3.786963 9.813486 1.406565 7.738755 28 C 9.904035 4.421827 12.262284 2.431996 9.878280 29 C 9.103186 4.971237 11.050360 2.432367 8.668823 30 C 10.013339 5.234325 12.222432 2.813037 9.702568 31 C 11.233137 6.642327 13.495420 4.244750 10.769634 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878618 6.150667 4.666769 3.883867 34 H 2.655749 4.670653 5.116851 6.078344 4.152483 35 H 6.452474 4.889326 5.753959 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384819 7.646226 38 H 3.704292 5.724642 5.156100 5.649564 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339571 40 H 5.104227 8.546828 2.165152 10.016716 6.404863 41 H 5.822754 9.490291 2.146821 9.898794 5.619303 42 H 1.080737 7.009633 5.209698 8.222028 3.157344 43 H 7.687296 1.079842 9.870391 2.952233 8.541921 44 H 3.143247 8.543546 6.314245 8.509137 1.081153 45 H 9.040870 2.737800 11.398055 2.167582 9.458974 46 H 7.373288 4.053387 8.911918 2.150086 7.029009 47 H 10.757166 5.080140 13.251016 3.414197 10.791304 48 H 9.418597 5.912397 11.202690 3.414756 8.755691 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101350 7.541879 8.419836 33 H 5.751463 4.969816 6.850364 6.206421 7.053703 34 H 7.111164 6.530292 8.327105 7.835500 8.654850 35 H 6.278467 4.732870 7.223816 5.923426 7.078356 36 H 7.726436 6.404380 8.791221 7.649933 8.764960 37 H 6.548047 5.585595 7.652545 6.843509 7.788477 38 H 6.978011 5.294865 7.828808 6.367293 7.569187 39 H 8.874043 7.086652 9.762545 8.163965 9.453055 40 H 11.187059 10.279562 12.426386 11.612943 12.629383 41 H 11.281849 9.556412 12.219911 10.639967 11.934470 42 H 9.202248 8.531732 10.309938 9.714305 10.550340 43 H 2.925391 4.330670 4.264608 5.333169 5.312874 44 H 9.625795 8.149203 10.322748 8.955446 10.020523 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370989 3.258469 0.000000 34 H 10.015310 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285345 4.772424 0.000000 36 H 10.048723 2.501088 4.735473 4.551942 1.775492 37 H 9.102885 2.479090 4.868258 4.902487 1.773788 38 H 8.734728 4.050846 2.617917 3.475170 3.509057 39 H 10.603440 4.332202 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160431 4.656749 6.460749 41 H 13.082467 5.818784 6.625669 6.125802 5.584099 42 H 11.816745 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728048 5.461436 5.941633 44 H 10.988758 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864844 5.947538 7.128844 6.743543 46 H 4.604688 5.593552 4.493753 6.030720 3.873533 47 H 2.681454 8.978769 7.732690 9.162553 8.243652 48 H 2.681888 8.068780 6.699103 8.357964 6.136607 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583464 6.725470 8.406025 9.388542 44 H 7.341775 8.396520 3.699605 4.735682 7.230594 45 H 8.036322 6.761494 7.502179 9.376747 11.223382 46 H 5.574423 4.970720 4.392867 6.073556 9.528889 47 H 9.776801 8.567546 8.855661 10.818037 13.326407 48 H 7.894969 7.254291 6.452368 8.137882 11.955055 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685641 0.000000 44 H 5.905000 4.173174 9.360457 0.000000 45 H 11.717497 9.243619 2.261381 10.099068 0.000000 46 H 8.541884 7.991243 4.803782 7.415872 4.302299 47 H 13.269026 11.115809 4.711871 11.241915 2.453859 48 H 10.584779 10.119057 6.354711 8.923354 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376978633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2144 1094. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3465 3190. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000568 -0.000002685 -0.000001931 2 9 0.000000374 -0.000002354 -0.000000674 3 9 -0.000000081 0.000000567 -0.000000110 4 8 -0.000000224 0.000001257 0.000000507 5 7 -0.000000340 -0.000000952 0.000002712 6 7 0.000000175 -0.000000080 -0.000001223 7 7 -0.000000365 0.000000231 0.000003233 8 7 -0.000000451 -0.000001374 0.000004870 9 7 -0.000000373 0.000002907 -0.000000055 10 6 -0.000000016 -0.000000064 0.000000039 11 6 0.000000248 -0.000000433 -0.000001485 12 6 0.000000048 -0.000001332 0.000001187 13 6 -0.000000057 0.000000091 0.000000068 14 6 0.000000200 0.000000886 -0.000002538 15 6 0.000000296 -0.000000881 -0.000001454 16 6 0.000000219 -0.000001051 -0.000000230 17 6 -0.000000190 0.000001435 0.000000337 18 6 0.000000315 -0.000000776 -0.000001402 19 6 0.000000199 -0.000000924 -0.000000340 20 6 -0.000000246 0.000001617 0.000000240 21 6 -0.000000194 -0.000001882 0.000003478 22 6 0.000000499 -0.000002242 -0.000001719 23 6 -0.000000078 0.000000408 -0.000000032 24 6 0.000000158 -0.000000027 -0.000001057 25 6 -0.000000483 -0.000000005 0.000004471 26 6 0.000000185 -0.000000692 -0.000001274 27 6 -0.000000116 0.000001398 -0.000000592 28 6 0.000000096 0.000000059 -0.000000985 29 6 -0.000000239 0.000002169 -0.000000356 30 6 -0.000000132 0.000001518 -0.000000590 31 6 -0.000000265 0.000002283 -0.000000269 32 1 0.000000397 -0.000001321 -0.000001843 33 1 0.000000034 -0.000001311 0.000001255 34 1 0.000000204 -0.000002343 0.000000823 35 1 0.000000019 0.000001801 -0.000002173 36 1 0.000000162 0.000001210 -0.000002561 37 1 0.000000366 0.000000589 -0.000003617 38 1 -0.000000366 0.000001298 0.000001577 39 1 -0.000000378 0.000002341 0.000000566 40 1 0.000000320 -0.000001847 -0.000000625 41 1 -0.000000419 0.000002643 0.000000495 42 1 0.000000038 -0.000002918 0.000003050 43 1 0.000000645 -0.000003035 -0.000001885 44 1 -0.000000780 0.000000860 0.000005379 45 1 0.000000445 -0.000001790 -0.000001651 46 1 -0.000000199 0.000001927 -0.000000471 47 1 0.000000225 -0.000000460 -0.000001152 48 1 -0.000000439 0.000003283 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005379 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000023 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= -3.55D-11 DEPred=-2.21D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.77552122D-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= 1.34496461D-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 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.925031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785100 2.573008 2 9 0 -3.575939 -1.125957 1.748580 3 9 0 -7.051388 -1.125026 -1.411080 4 8 0 -0.882152 0.266446 -1.285303 5 7 0 -2.115592 2.064143 0.705502 6 7 0 1.549897 -1.023391 0.242603 7 7 0 -1.794350 2.768371 -0.415994 8 7 0 -3.442159 3.817344 0.726068 9 7 0 8.661464 1.011295 -1.651980 10 6 0 -1.571930 -0.220244 -0.149371 11 6 0 -0.893977 -1.578995 0.258523 12 6 0 -1.436424 0.809747 1.008313 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817064 -2.549930 -0.934195 15 6 0 0.478254 -1.405635 0.870538 16 6 0 -3.986879 -0.904012 0.469163 17 6 0 -3.548269 -0.266481 -1.777160 18 6 0 2.663828 -0.995031 1.065032 19 6 0 -5.327196 -1.132323 0.191434 20 6 0 -4.886039 -0.481837 -2.108329 21 6 0 -3.098641 2.706277 1.366361 22 6 0 2.423528 -1.376950 2.363744 23 6 0 -5.753537 -0.911337 -1.112611 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620990 3.804830 -0.356632 26 6 0 5.141460 -0.594417 1.261495 27 6 0 4.024932 -0.131264 -0.833890 28 6 0 6.350348 -0.188742 0.714257 29 6 0 5.229260 0.276349 -1.392274 30 6 0 6.403539 0.251196 -0.620687 31 6 0 7.648669 0.670267 -1.189751 32 1 0 -1.535273 -2.019417 1.026500 33 1 0 -0.376972 1.023145 1.163577 34 1 0 -1.864323 0.423982 1.932567 35 1 0 -0.165977 -2.147799 -1.711276 36 1 0 -1.809385 -2.719927 -1.358786 37 1 0 -0.415359 -3.512137 -0.605513 38 1 0 -1.066913 1.224731 -1.353730 39 1 0 -2.850965 0.060757 -2.538579 40 1 0 -6.007415 -1.468688 0.964114 41 1 0 -5.253127 -0.322701 -3.115594 42 1 0 -3.519732 2.338864 2.291391 43 1 0 3.112710 -1.438323 3.192791 44 1 0 -2.623632 4.572577 -1.117848 45 1 0 5.124506 -0.935432 2.290790 46 1 0 3.117016 -0.112197 -1.424320 47 1 0 7.255023 -0.211748 1.311706 48 1 0 5.267194 0.615072 -2.421845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463816 0.000000 3 F 8.794686 4.697042 0.000000 4 O 4.668649 4.289490 6.325464 0.000000 5 N 5.155644 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148498 4.814868 7 N 6.016601 4.798460 6.617038 2.801327 1.362676 8 N 7.243446 5.049718 6.482358 4.817482 2.198617 9 N 9.385265 12.879662 15.859244 9.579658 11.082019 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743183 2.978669 6.412849 2.421378 1.458244 13 C 5.064392 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048641 4.335278 16 C 5.267592 1.361998 3.602135 3.753326 3.516748 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278461 10.026637 4.437271 5.686006 19 C 6.570205 2.343426 2.353921 4.888326 4.560270 20 C 7.450213 4.123955 2.364019 4.155528 4.698408 21 C 6.043797 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036144 10.202294 5.190743 5.932496 23 C 7.535923 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657019 11.188023 5.226923 6.624423 25 C 7.160300 5.445778 6.711466 4.050451 2.100844 26 C 4.724799 8.747161 12.493588 6.596299 7.748669 27 C 4.999353 8.088993 11.135780 4.943827 6.700417 28 C 6.102536 10.023939 13.601478 7.517612 8.760577 29 C 6.319482 9.453199 12.360361 6.112356 7.844981 30 C 6.795677 10.348910 13.548201 7.315957 8.810286 31 C 8.223336 11.741040 14.810933 8.540908 10.043688 32 H 2.778626 2.341792 6.096660 3.316048 4.137061 33 H 3.341910 3.897981 7.469359 2.612434 2.077573 34 H 3.490561 2.316417 6.362786 3.368110 2.063723 35 H 4.398460 4.964132 6.967429 2.554004 5.232807 36 H 4.789702 3.913717 5.479510 3.127872 5.219423 37 H 3.803964 4.607047 7.098177 3.867519 5.975321 38 H 5.274529 4.630904 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964477 2.577775 2.617161 5.859939 5.262514 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950924 3.507533 6.178950 4.903519 2.135913 43 H 2.456337 6.849916 11.162557 6.238469 6.766759 44 H 8.093215 6.449541 7.221751 4.647963 3.142443 45 H 4.454132 8.719406 12.727616 7.093158 7.995600 46 H 4.932211 7.476005 10.218730 4.019458 6.054155 47 H 6.799630 10.878252 14.591814 8.554925 9.662070 48 H 7.142311 9.930994 12.481869 6.263204 8.147739 6 7 8 9 10 6 N 0.000000 7 N 5.098549 0.000000 8 N 6.970444 2.262725 0.000000 9 N 7.635691 10.674222 12.650166 0.000000 10 C 3.247228 3.008717 4.535005 10.416183 0.000000 11 C 2.506286 4.490572 5.986010 10.082959 1.572323 12 C 3.586756 2.448054 3.626055 10.444383 1.555467 13 C 4.697324 3.474568 4.468203 11.870338 1.542534 14 C 3.052487 5.432121 7.084474 10.150863 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759614 12.967198 2.584976 17 C 5.535671 3.760230 4.791141 12.277050 2.560811 18 C 1.384932 6.019301 7.781833 6.883251 4.474004 19 C 6.878146 5.297677 5.323383 14.271506 3.879441 20 C 6.873241 4.794412 5.348042 13.637175 3.858662 21 C 6.064830 2.209483 1.327574 12.259013 3.632192 22 C 2.321093 6.534609 8.004309 7.793689 4.859774 23 C 7.428951 5.449833 5.575270 14.552652 4.346410 24 C 2.463842 6.714893 8.607163 5.409099 5.579328 25 C 6.408362 1.327067 1.358938 11.695108 4.164698 26 C 3.757856 7.888458 9.665859 4.843251 6.870236 27 C 2.842627 6.515103 8.589670 4.844805 5.639269 28 C 4.895245 8.738311 10.580267 3.518583 7.969274 29 C 4.230823 7.516275 9.603100 3.519604 6.931637 30 C 5.091923 8.578079 10.557884 2.596063 8.003280 31 C 6.489617 9.704192 11.686784 1.164350 9.321740 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957926 2.747693 4.170652 9.466828 2.167434 34 H 4.075262 3.319155 3.931936 11.134905 2.198860 35 H 2.833047 5.338359 7.228896 9.375878 2.851616 36 H 4.089921 5.568706 7.053260 11.119652 2.787020 37 H 3.282589 6.432909 8.040891 10.195354 3.518846 38 H 3.801319 1.947135 4.085216 9.735288 1.947684 39 H 5.317701 3.599025 5.011923 11.585578 2.724557 40 H 7.604724 6.132477 5.880420 15.105306 4.740463 41 H 7.619028 5.367095 5.931100 14.054805 4.728656 42 H 6.418990 3.239036 2.154567 12.872224 4.037362 43 H 3.364248 7.402624 8.756316 7.762803 5.882144 44 H 7.112245 2.106055 2.154156 11.845734 5.001516 45 H 4.120757 8.301530 9.920937 5.643160 7.162970 46 H 2.462676 5.782379 7.942811 5.661710 4.860389 47 H 5.860905 9.682830 11.445796 3.501050 8.947062 48 H 4.858204 7.650199 9.798813 3.502963 7.255033 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593322 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205053 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638757 6.242206 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591966 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196922 6.730849 8.383475 6.644478 4.749359 27 C 5.242610 5.840003 7.099707 5.413403 4.136185 28 C 7.390584 7.856033 9.488037 7.724273 5.998895 29 C 6.607682 7.104835 8.370373 6.689972 5.524623 30 C 7.574717 8.026870 9.489840 7.751238 6.330706 31 C 8.951730 9.348254 10.790289 9.061104 7.743966 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175690 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677838 4.985588 40 H 5.163068 5.107560 3.433475 5.631377 6.486650 41 H 5.653771 5.732039 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658975 43 H 4.968225 5.524526 7.246708 5.806101 3.512021 44 H 6.536661 4.482065 5.098837 7.350341 7.022421 45 H 6.384859 6.909139 8.651802 6.950496 4.881176 46 H 4.590373 5.244188 6.256800 4.654004 3.728595 47 H 8.329751 8.756526 10.470761 8.698836 6.895259 48 H 7.068121 7.532754 8.616789 7.017730 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349848 6.855401 4.591488 5.043048 22 C 6.701226 7.351367 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850353 1.474339 9.307500 9.221423 25 C 4.972000 4.410592 7.279361 5.656802 5.155037 26 C 9.167890 9.211533 2.517488 10.536941 10.579184 27 C 8.153785 7.632917 2.490905 9.461275 9.008469 28 C 10.364841 10.207635 3.789930 11.727264 11.589188 29 C 9.476045 8.802716 3.773090 10.767138 10.168917 30 C 10.511092 10.032143 4.287210 11.839924 11.410740 31 C 11.858175 11.251398 5.718908 13.173081 12.621016 32 H 2.750477 3.871105 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823936 4.176735 5.126414 35 H 4.571719 3.870865 4.128505 5.593718 5.021162 36 H 3.373488 3.036141 5.372132 4.159166 3.877713 37 H 4.551154 4.660705 4.313692 5.515867 5.606082 38 H 4.047306 2.925770 4.969525 5.108155 4.250590 39 H 3.356723 1.083086 6.671855 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748999 4.831330 7.131286 4.441383 5.401915 43 H 7.622848 8.392990 2.219315 8.962912 9.643482 44 H 5.862599 4.970525 7.982509 6.447431 5.625534 45 H 9.291752 9.602747 2.749722 10.662277 10.943903 46 H 7.394429 6.676400 2.679860 8.657716 8.040734 47 H 11.294665 11.236334 4.664060 12.665493 12.616457 48 H 9.813430 8.882857 4.639856 11.050961 10.217126 21 22 23 24 25 21 C 0.000000 22 C 6.939875 0.000000 23 C 5.126491 8.897541 0.000000 24 C 7.829241 2.544865 9.850679 0.000000 25 C 2.098493 7.726478 5.711968 7.948396 0.000000 26 C 8.877208 3.035533 11.155168 1.407115 9.067929 27 C 7.977345 3.786963 9.813494 1.406565 7.738792 28 C 9.904027 4.421827 12.262284 2.431996 9.878275 29 C 9.103216 4.971238 11.050369 2.432367 8.668862 30 C 10.013351 5.234326 12.222437 2.813037 9.702586 31 C 11.233152 6.642328 13.495427 4.244750 10.769655 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206483 3.878615 6.150667 4.666772 3.883868 34 H 2.655749 4.670646 5.116852 6.078344 4.152483 35 H 6.452473 4.889328 5.753961 4.937972 6.579965 36 H 6.207438 5.794685 4.346025 6.429292 6.650975 37 H 7.053861 4.629773 5.959652 5.384816 7.646225 38 H 3.704293 5.724643 5.156100 5.649571 3.172739 39 H 4.723206 7.343028 3.376873 7.483340 4.339570 40 H 5.104223 8.546823 2.165152 10.016716 6.404860 41 H 5.822752 9.490291 2.146821 9.898799 5.619300 42 H 1.080736 7.009626 5.209695 8.222030 3.157344 43 H 7.687290 1.079842 9.870387 2.952234 8.541919 44 H 3.143247 8.543546 6.314241 8.509147 1.081153 45 H 9.040838 2.737799 11.398050 2.167582 9.458945 46 H 7.373336 4.053388 8.911930 2.150086 7.029067 47 H 10.757146 5.080140 13.251014 3.414197 10.791287 48 H 9.418643 5.912398 11.202702 3.414756 8.755748 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751450 4.969838 6.850356 6.206442 7.053710 34 H 7.111151 6.530307 8.327095 7.835514 8.654854 35 H 6.278475 4.732857 7.223822 5.923414 7.078353 36 H 7.726442 6.404370 8.791226 7.649923 8.764957 37 H 6.548056 5.585575 7.652551 6.843490 7.788470 38 H 6.978008 5.294889 7.828808 6.367316 7.569199 39 H 8.874045 7.086664 9.762549 8.163978 9.453064 40 H 11.187054 10.279568 12.426382 11.612949 12.629385 41 H 11.281851 9.556422 12.219915 10.639978 11.934478 42 H 9.202232 8.531757 10.309928 9.714331 10.550349 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625785 8.149242 10.322745 8.955489 10.020544 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258471 0.000000 34 H 10.015315 2.626676 1.778357 0.000000 35 H 8.323591 3.063800 4.285344 4.772423 0.000000 36 H 10.048720 2.501088 4.735473 4.551943 1.775492 37 H 9.102878 2.479090 4.868258 4.902487 1.773788 38 H 8.734740 4.050846 2.617916 3.475170 3.509057 39 H 10.603450 4.332201 4.555523 4.593098 3.573698 40 H 13.989384 4.506357 6.160430 4.656749 6.460751 41 H 13.082476 5.818782 6.625669 6.125802 5.584101 42 H 11.816757 4.953044 3.588876 2.556543 6.884705 43 H 6.650395 5.160836 4.728046 5.461428 5.941635 44 H 10.988783 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864846 5.947512 7.128819 6.743558 46 H 4.604688 5.593550 4.493792 6.030748 3.873507 47 H 2.681454 8.978770 7.732674 9.162537 8.243661 48 H 2.681888 8.068778 6.699133 8.357988 6.136588 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195153 4.736507 2.437529 0.000000 40 H 4.958318 6.157151 6.085676 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381973 4.737898 43 H 6.825422 5.583466 6.725471 8.406026 9.388536 44 H 7.341775 8.396520 3.699606 4.735681 7.230590 45 H 8.036335 6.761516 7.502166 9.376745 11.223373 46 H 5.574404 4.970685 4.392906 6.073573 9.528899 47 H 9.776809 8.567559 8.855656 10.818039 13.326401 48 H 7.894953 7.254263 6.452401 8.137900 11.955065 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685633 0.000000 44 H 5.904996 4.173174 9.360456 0.000000 45 H 11.717495 9.243586 2.261378 10.099040 0.000000 46 H 8.541898 7.991286 4.803785 7.415933 4.302299 47 H 13.269028 11.115788 4.711870 11.241900 2.453859 48 H 10.584794 10.119098 6.354713 8.923418 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691313 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376038777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 3460 3165. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000578 -0.000002598 -0.000001900 2 9 0.000000367 -0.000002386 -0.000000525 3 9 -0.000000058 0.000000573 -0.000000095 4 8 -0.000000215 0.000001244 0.000000495 5 7 0.000000008 -0.000001185 0.000002643 6 7 0.000000106 -0.000000008 -0.000001170 7 7 -0.000000564 0.000000111 0.000003270 8 7 -0.000000361 -0.000001136 0.000004518 9 7 -0.000000416 0.000002904 -0.000000026 10 6 0.000000022 -0.000000051 0.000000205 11 6 0.000000212 -0.000000365 -0.000001450 12 6 0.000000063 -0.000001223 0.000001161 13 6 0.000000001 0.000000114 -0.000000083 14 6 0.000000202 0.000000862 -0.000002559 15 6 0.000000398 -0.000000978 -0.000001575 16 6 0.000000117 -0.000001066 -0.000000311 17 6 -0.000000299 0.000001421 0.000000286 18 6 0.000000219 -0.000000818 -0.000001310 19 6 0.000000116 -0.000000922 -0.000000384 20 6 -0.000000266 0.000001585 0.000000340 21 6 -0.000000179 -0.000001904 0.000003337 22 6 0.000000530 -0.000002302 -0.000001719 23 6 0.000000040 0.000000447 -0.000000107 24 6 0.000000115 -0.000000023 -0.000001117 25 6 -0.000000620 0.000000114 0.000004771 26 6 0.000000339 -0.000000682 -0.000001266 27 6 -0.000000144 0.000001440 -0.000000666 28 6 0.000000099 0.000000030 -0.000000957 29 6 -0.000000288 0.000002170 -0.000000334 30 6 -0.000000138 0.000001492 -0.000000515 31 6 -0.000000184 0.000002309 -0.000000335 32 1 0.000000428 -0.000001325 -0.000001856 33 1 0.000000003 -0.000001309 0.000001265 34 1 0.000000211 -0.000002350 0.000000812 35 1 0.000000030 0.000001816 -0.000002183 36 1 0.000000142 0.000001212 -0.000002568 37 1 0.000000360 0.000000581 -0.000003611 38 1 -0.000000357 0.000001306 0.000001586 39 1 -0.000000367 0.000002333 0.000000600 40 1 0.000000327 -0.000001849 -0.000000612 41 1 -0.000000416 0.000002636 0.000000522 42 1 -0.000000046 -0.000002972 0.000003203 43 1 0.000000646 -0.000003024 -0.000001922 44 1 -0.000000771 0.000000812 0.000005411 45 1 0.000000434 -0.000001815 -0.000001635 46 1 -0.000000186 0.000001939 -0.000000452 47 1 0.000000204 -0.000000467 -0.000001176 48 1 -0.000000439 0.000003307 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005411 RMS 0.000001478 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 0.000000035 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -1.82D-11 DEPred=-2.93D-12 R= 6.22D+00 Trust test= 6.22D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.72764602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 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0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-8.058392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785102 2.573017 2 9 0 -3.575947 -1.125948 1.748584 3 9 0 -7.051385 -1.125027 -1.411088 4 8 0 -0.882147 0.266433 -1.285300 5 7 0 -2.115588 2.064144 0.705492 6 7 0 1.549894 -1.023393 0.242611 7 7 0 -1.794341 2.768364 -0.416008 8 7 0 -3.442145 3.817353 0.726045 9 7 0 8.661451 1.011321 -1.651983 10 6 0 -1.571929 -0.220250 -0.149367 11 6 0 -0.893979 -1.578999 0.258536 12 6 0 -1.436425 0.809748 1.008312 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817069 -2.549942 -0.934175 15 6 0 0.478253 -1.405638 0.870548 16 6 0 -3.986882 -0.904010 0.469164 17 6 0 -3.548263 -0.266491 -1.777161 18 6 0 2.663828 -0.995034 1.065037 19 6 0 -5.327199 -1.132319 0.191432 20 6 0 -4.886033 -0.481847 -2.108333 21 6 0 -3.098634 2.706287 1.366345 22 6 0 2.423532 -1.376953 2.363749 23 6 0 -5.753535 -0.911339 -1.112616 24 6 0 3.958283 -0.571921 0.500204 25 6 0 -2.620975 3.804829 -0.356652 26 6 0 5.141469 -0.594467 1.261477 27 6 0 4.024916 -0.131209 -0.833872 28 6 0 6.350354 -0.188785 0.714238 29 6 0 5.229241 0.276410 -1.392257 30 6 0 6.403530 0.251208 -0.620688 31 6 0 7.648658 0.670287 -1.189754 32 1 0 -1.535275 -2.019414 1.026517 33 1 0 -0.376972 1.023144 1.163579 34 1 0 -1.864328 0.423989 1.932566 35 1 0 -0.165981 -2.147817 -1.711259 36 1 0 -1.809391 -2.719939 -1.358765 37 1 0 -0.415367 -3.512148 -0.605487 38 1 0 -1.066905 1.224719 -1.353731 39 1 0 -2.850956 0.060741 -2.538580 40 1 0 -6.007421 -1.468678 0.964111 41 1 0 -5.253118 -0.322716 -3.115600 42 1 0 -3.519730 2.338882 2.291376 43 1 0 3.112716 -1.438322 3.192794 44 1 0 -2.623610 4.572571 -1.117873 45 1 0 5.124526 -0.935529 2.290757 46 1 0 3.116991 -0.112105 -1.424287 47 1 0 7.255038 -0.211829 1.311672 48 1 0 5.267164 0.615176 -2.421814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463830 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155653 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343475 8.759399 3.148490 4.814863 7 N 6.016607 4.798462 6.617038 2.801325 1.362676 8 N 7.243456 5.049724 6.482367 4.817482 2.198617 9 N 9.385264 12.879662 15.859232 9.579644 11.081998 10 C 3.912037 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743192 2.978670 6.412850 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157609 7.872742 3.048638 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308919 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278469 10.026638 4.437265 5.686005 19 C 6.570216 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155527 4.698409 21 C 6.043809 3.880716 6.165821 4.230475 1.347388 22 C 1.724365 6.036157 10.202300 5.190741 5.932502 23 C 7.535932 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657025 11.188019 5.226914 6.624417 25 C 7.160306 5.445783 6.711472 4.050451 2.100845 26 C 4.724800 8.747176 12.493590 6.596300 7.748691 27 C 4.999352 8.088986 11.135767 4.943802 6.700373 28 C 6.102536 10.023951 13.601477 7.517609 8.760590 29 C 6.319481 9.453191 12.360346 6.112332 7.844938 30 C 6.795676 10.348912 13.548192 7.315944 8.810271 31 C 8.223335 11.741041 14.810922 8.540893 10.043669 32 H 2.778626 2.341796 6.096665 3.316048 4.137061 33 H 3.341915 3.897982 7.469360 2.612436 2.077573 34 H 3.490575 2.316418 6.362786 3.368110 2.063723 35 H 4.398456 4.964131 6.967424 2.554004 5.232807 36 H 4.789700 3.913712 5.479506 3.127874 5.219422 37 H 3.803958 4.607046 7.098175 3.867519 5.975321 38 H 5.274529 4.630905 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507869 2.342910 3.883091 40 H 6.964490 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950939 3.507539 6.178956 4.903519 2.135913 43 H 2.456338 6.849930 11.162565 6.238466 6.766765 44 H 8.093220 6.449546 7.221759 4.647962 3.142443 45 H 4.454132 8.719429 12.727623 7.093167 7.995646 46 H 4.932210 7.475989 10.218711 4.019417 6.054081 47 H 6.799630 10.878270 14.591817 8.554928 9.662098 48 H 7.142310 9.930979 12.481848 6.263171 8.147673 6 7 8 9 10 6 N 0.000000 7 N 5.098539 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674194 12.650133 0.000000 10 C 3.247224 3.008716 4.535007 10.416174 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444371 1.555466 13 C 4.697321 3.474568 4.468208 11.870328 1.542534 14 C 3.052490 5.432120 7.084476 10.150871 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759621 12.967192 2.584977 17 C 5.535665 3.760229 4.791147 12.277035 2.560811 18 C 1.384932 6.019296 7.781830 6.883250 4.474003 19 C 6.878146 5.297678 5.323391 14.271499 3.879442 20 C 6.873236 4.794412 5.348050 13.637159 3.858662 21 C 6.064825 2.209483 1.327574 12.258989 3.632193 22 C 2.321093 6.534612 8.004315 7.793689 4.859776 23 C 7.428948 5.449834 5.575279 14.552640 4.346410 24 C 2.463842 6.714882 8.607152 5.409099 5.579324 25 C 6.408353 1.327067 1.358938 11.695071 4.164699 26 C 3.757855 7.888475 9.665882 4.843251 6.870242 27 C 2.842628 6.515050 8.589615 4.844805 5.639250 28 C 4.895244 8.738320 10.580279 3.518583 7.969276 29 C 4.230824 7.516222 9.603042 3.519604 6.931620 30 C 5.091923 8.578057 10.557860 2.596063 8.003272 31 C 6.489617 9.704166 11.686754 1.164350 9.321731 32 H 3.335391 5.007076 6.147706 10.969636 2.149660 33 H 2.957923 2.747694 4.170651 9.466817 2.167435 34 H 4.075264 3.319156 3.931936 11.134899 2.198860 35 H 2.833049 5.338357 7.228897 9.375885 2.851616 36 H 4.089923 5.568705 7.053262 11.119658 2.787020 37 H 3.282594 6.432907 8.040893 10.195368 3.518846 38 H 3.801309 1.947133 4.085216 9.735266 1.947684 39 H 5.317692 3.599023 5.011928 11.585559 2.724556 40 H 7.604726 6.132478 5.880429 15.105301 4.740464 41 H 7.619022 5.367094 5.931107 14.054787 4.728656 42 H 6.418989 3.239036 2.154567 12.872205 4.037364 43 H 3.364248 7.402626 8.756322 7.762801 5.882146 44 H 7.112234 2.106055 2.154156 11.845690 5.001517 45 H 4.120754 8.301573 9.920991 5.643160 7.162984 46 H 2.462678 5.782293 7.942722 5.661711 4.860358 47 H 5.860904 9.682856 11.445829 3.501049 8.947069 48 H 4.858205 7.650120 9.798726 3.502963 7.255008 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511116 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638764 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591963 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730868 8.383479 6.644467 4.749358 27 C 5.242611 5.839973 7.099691 5.413423 4.136186 28 C 7.390583 7.856046 9.488039 7.724266 5.998894 29 C 6.607683 7.104807 8.370357 6.689990 5.524623 30 C 7.574717 8.026861 9.489832 7.751243 6.330706 31 C 8.951730 9.348244 10.790279 9.061110 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426519 2.755106 3.806114 3.775408 39 H 3.787132 3.891318 2.134659 3.677836 4.985585 40 H 5.163070 5.107561 3.433475 5.631374 6.486655 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971679 6.450516 5.658980 43 H 4.968226 5.524533 7.246712 5.806099 3.512022 44 H 6.536661 4.482066 5.098841 7.350342 7.022418 45 H 6.384855 6.909177 8.651813 6.950473 4.881173 46 H 4.590375 5.244134 6.256775 4.654039 3.728597 47 H 8.329749 8.756550 10.470767 8.698823 6.895258 48 H 7.068123 7.532710 8.616766 7.017758 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824677 4.349851 6.855401 4.591494 5.043052 22 C 6.701234 7.351367 1.374866 8.053113 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850345 1.474339 9.307500 9.221416 25 C 4.972005 4.410596 7.279355 5.656808 5.155043 26 C 9.167898 9.211533 2.517488 10.536948 10.579182 27 C 8.153774 7.632898 2.490905 9.461264 9.008452 28 C 10.364847 10.207631 3.789930 11.727268 11.589184 29 C 9.476033 8.802697 3.773090 10.767126 10.168898 30 C 10.511088 10.032130 4.287209 11.839920 11.410727 31 C 11.858170 11.251384 5.718907 13.173075 12.621001 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650920 5.485967 5.770791 34 H 2.900062 4.132128 4.823943 4.176735 5.126413 35 H 4.571716 3.870861 4.128504 5.593714 5.021157 36 H 3.373483 3.036138 5.372132 4.159161 3.877710 37 H 4.551152 4.660703 4.313694 5.515865 5.606080 38 H 4.047307 2.925771 4.969518 5.108156 4.250591 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749004 4.831333 7.131289 4.441390 5.401920 43 H 7.622857 8.392991 2.219315 8.962923 9.643485 44 H 5.862605 4.970530 7.982501 6.447437 5.625541 45 H 9.291768 9.602752 2.749721 10.662291 10.943908 46 H 7.394408 6.676374 2.679861 8.657697 8.040710 47 H 11.294676 11.236334 4.664059 12.665501 12.616456 48 H 9.813412 8.882830 4.639856 11.050942 10.217100 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126496 8.897546 0.000000 24 C 7.829236 2.544865 9.850675 0.000000 25 C 2.098493 7.726480 5.711975 7.948382 0.000000 26 C 8.877233 3.035534 11.155170 1.407115 9.067947 27 C 7.977299 3.786962 9.813480 1.406565 7.738733 28 C 9.904042 4.421827 12.262284 2.431996 9.878284 29 C 9.103169 4.971236 11.050353 2.432367 8.668800 30 C 10.013333 5.234325 12.222428 2.813037 9.702558 31 C 11.233131 6.642327 13.495416 4.244750 10.769622 32 H 4.989171 4.227658 4.857720 5.705385 6.083890 33 H 3.206482 3.878621 6.150667 4.666770 3.883867 34 H 2.655749 4.670659 5.116851 6.078347 4.152483 35 H 6.452474 4.889325 5.753956 4.937973 6.579965 36 H 6.207438 5.794684 4.346020 6.429294 6.650977 37 H 7.053863 4.629770 5.959650 5.384822 7.646226 38 H 3.704292 5.724640 5.156101 5.649558 3.172738 39 H 4.723208 7.343025 3.376873 7.483329 4.339573 40 H 5.104230 8.546834 2.165152 10.016718 6.404866 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009639 5.209701 8.222029 3.157343 43 H 7.687300 1.079842 9.870394 2.952233 8.541921 44 H 3.143247 8.543546 6.314248 8.509130 1.081153 45 H 9.040892 2.737801 11.398059 2.167582 9.458993 46 H 7.373259 4.053386 8.911910 2.150086 7.028973 47 H 10.757180 5.080141 13.251017 3.414197 10.791315 48 H 9.418571 5.912396 11.202681 3.414756 8.755656 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541880 8.419836 33 H 5.751473 4.969805 6.850372 6.206411 7.053702 34 H 7.111174 6.530285 8.327113 7.835493 8.654851 35 H 6.278462 4.732878 7.223812 5.923433 7.078358 36 H 7.726432 6.404387 8.791218 7.649939 8.764962 37 H 6.548041 5.585608 7.652542 6.843521 7.788481 38 H 6.978012 5.294850 7.828807 6.367278 7.569180 39 H 8.874040 7.086642 9.762540 8.163955 9.453048 40 H 11.187064 10.279559 12.426389 11.612940 12.629383 41 H 11.281847 9.556404 12.219908 10.639958 11.934463 42 H 9.202260 8.531718 10.309947 9.714290 10.550336 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625801 8.149178 10.322750 8.955420 10.020511 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370987 3.258467 0.000000 34 H 10.015311 2.626675 1.778357 0.000000 35 H 8.323596 3.063800 4.285347 4.772424 0.000000 36 H 10.048725 2.501089 4.735473 4.551940 1.775492 37 H 9.102891 2.479090 4.868258 4.902487 1.773788 38 H 8.734719 4.050845 2.617917 3.475169 3.509058 39 H 10.603432 4.332203 4.555524 4.593096 3.573693 40 H 13.989381 4.506362 6.160431 4.656749 6.460747 41 H 13.082459 5.818787 6.625670 6.125801 5.584096 42 H 11.816741 4.953047 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728050 5.461442 5.941631 44 H 10.988743 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864842 5.947555 7.128862 6.743533 46 H 4.604688 5.593554 4.493731 6.030705 3.873548 47 H 2.681454 8.978768 7.732702 9.162566 8.243645 48 H 2.681888 8.068781 6.699086 8.357952 6.136618 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437529 0.000000 40 H 4.958312 6.157149 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381976 4.737905 43 H 6.825421 5.583464 6.725468 8.406024 9.388549 44 H 7.341777 8.396521 3.699605 4.735685 7.230596 45 H 8.036314 6.761480 7.502185 9.376746 11.223390 46 H 5.574435 4.970742 4.392842 6.073542 9.528884 47 H 9.776795 8.567538 8.855664 10.818034 13.326413 48 H 7.894979 7.254309 6.452347 8.137869 11.955049 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360456 0.000000 45 H 11.717496 9.243643 2.261383 10.099086 0.000000 46 H 8.541874 7.991217 4.803781 7.415833 4.302299 47 H 13.269024 11.115826 4.711872 11.241925 2.453860 48 H 10.584768 10.119033 6.354709 8.923316 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376798447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3460 3165. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2355 1745. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000603 -0.000002827 -0.000001925 2 9 0.000000434 -0.000002346 -0.000000696 3 9 -0.000000056 0.000000565 -0.000000109 4 8 -0.000000253 0.000001262 0.000000518 5 7 -0.000000427 -0.000001022 0.000002665 6 7 0.000000257 -0.000000188 -0.000001238 7 7 -0.000000209 0.000000375 0.000003369 8 7 -0.000000394 -0.000001423 0.000004849 9 7 -0.000000419 0.000002894 -0.000000048 10 6 -0.000000003 -0.000000079 -0.000000052 11 6 0.000000256 -0.000000472 -0.000001468 12 6 -0.000000023 -0.000001425 0.000001177 13 6 -0.000000025 0.000000086 0.000000226 14 6 0.000000178 0.000000914 -0.000002470 15 6 0.000000200 -0.000000701 -0.000001418 16 6 0.000000238 -0.000001024 -0.000000282 17 6 -0.000000163 0.000001437 0.000000327 18 6 0.000000337 -0.000000779 -0.000001462 19 6 0.000000221 -0.000000928 -0.000000349 20 6 -0.000000224 0.000001635 0.000000209 21 6 -0.000000206 -0.000001757 0.000003581 22 6 0.000000494 -0.000002117 -0.000001773 23 6 -0.000000165 0.000000386 0.000000023 24 6 0.000000149 -0.000000033 -0.000001044 25 6 -0.000000638 -0.000000059 0.000004379 26 6 0.000000043 -0.000000709 -0.000001307 27 6 -0.000000117 0.000001347 -0.000000451 28 6 0.000000125 0.000000024 -0.000000860 29 6 -0.000000410 0.000002177 -0.000000487 30 6 -0.000000233 0.000001475 -0.000000527 31 6 0.000000026 0.000002376 -0.000000370 32 1 0.000000368 -0.000001322 -0.000001855 33 1 0.000000043 -0.000001316 0.000001239 34 1 0.000000203 -0.000002322 0.000000843 35 1 0.000000036 0.000001792 -0.000002202 36 1 0.000000172 0.000001198 -0.000002568 37 1 0.000000381 0.000000584 -0.000003631 38 1 -0.000000378 0.000001303 0.000001544 39 1 -0.000000396 0.000002350 0.000000537 40 1 0.000000321 -0.000001844 -0.000000633 41 1 -0.000000406 0.000002649 0.000000482 42 1 0.000000080 -0.000002929 0.000003022 43 1 0.000000623 -0.000003050 -0.000001845 44 1 -0.000000770 0.000000847 0.000005387 45 1 0.000000466 -0.000001761 -0.000001654 46 1 -0.000000186 0.000001917 -0.000000488 47 1 0.000000246 -0.000000439 -0.000001154 48 1 -0.000000403 0.000003275 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005387 RMS 0.000001478 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 0.000000056 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= 1.00D-11 DEPred=-8.06D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.07050028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 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3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.771103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785100 2.573000 2 9 0 -3.575934 -1.125966 1.748576 3 9 0 -7.051389 -1.125024 -1.411078 4 8 0 -0.882155 0.266456 -1.285304 5 7 0 -2.115595 2.064142 0.705513 6 7 0 1.549899 -1.023391 0.242597 7 7 0 -1.794355 2.768376 -0.415979 8 7 0 -3.442169 3.817338 0.726087 9 7 0 8.661474 1.011275 -1.651980 10 6 0 -1.571930 -0.220241 -0.149373 11 6 0 -0.893975 -1.578993 0.258513 12 6 0 -1.436425 0.809745 1.008316 13 6 0 -3.058005 -0.467613 -0.480735 14 6 0 -0.817060 -2.549921 -0.934210 15 6 0 0.478254 -1.405634 0.870530 16 6 0 -3.986877 -0.904015 0.469161 17 6 0 -3.548272 -0.266471 -1.777159 18 6 0 2.663828 -0.995029 1.065029 19 6 0 -5.327194 -1.132327 0.191434 20 6 0 -4.886043 -0.481827 -2.108327 21 6 0 -3.098646 2.706269 1.366375 22 6 0 2.423526 -1.376947 2.363740 23 6 0 -5.753538 -0.911334 -1.112610 24 6 0 3.958288 -0.571922 0.500201 25 6 0 -2.621000 3.804832 -0.356613 26 6 0 5.141452 -0.594373 1.261510 27 6 0 4.024946 -0.131313 -0.833907 28 6 0 6.350341 -0.188702 0.714273 29 6 0 5.229276 0.276295 -1.392291 30 6 0 6.403544 0.251185 -0.620688 31 6 0 7.648677 0.670252 -1.189751 32 1 0 -1.535271 -2.019420 1.026487 33 1 0 -0.376972 1.023144 1.163578 34 1 0 -1.864321 0.423975 1.932569 35 1 0 -0.165974 -2.147784 -1.711289 36 1 0 -1.809381 -2.719918 -1.358802 37 1 0 -0.415353 -3.512129 -0.605534 38 1 0 -1.066918 1.224741 -1.353726 39 1 0 -2.850971 0.060773 -2.538578 40 1 0 -6.007411 -1.468697 0.964113 41 1 0 -5.253133 -0.322686 -3.115590 42 1 0 -3.519736 2.338850 2.291404 43 1 0 3.112706 -1.438323 3.192789 44 1 0 -2.623645 4.572582 -1.117825 45 1 0 5.124489 -0.935344 2.290819 46 1 0 3.117037 -0.112280 -1.424349 47 1 0 7.255009 -0.211672 1.311735 48 1 0 5.267219 0.614979 -2.421874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463807 0.000000 3 F 8.794680 4.697042 0.000000 4 O 4.668648 4.289489 6.325464 0.000000 5 N 5.155637 3.660240 6.246023 2.952355 0.000000 6 N 2.575441 5.343469 8.759402 3.148503 4.814873 7 N 6.016595 4.798461 6.617038 2.801328 1.362676 8 N 7.243438 5.049716 6.482352 4.817481 2.198617 9 N 9.385266 12.879664 15.859252 9.579669 11.082036 10 C 3.912030 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395887 2.406074 3.868410 12 C 3.743176 2.978668 6.412849 2.421378 1.458244 13 C 5.064387 2.381493 4.152692 2.433210 2.950441 14 C 3.921305 4.103215 6.412846 2.838923 5.066010 15 C 1.767061 4.157598 7.872738 3.048642 4.335277 16 C 5.267586 1.361999 3.602135 3.753325 3.516748 17 C 6.308912 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278456 10.026637 4.437275 5.686006 19 C 6.570199 2.343426 2.353921 4.888326 4.560269 20 C 7.450209 4.123954 2.364019 4.155528 4.698407 21 C 6.043788 3.880709 6.165811 4.230475 1.347388 22 C 1.724365 6.036136 10.202290 5.190744 5.932489 23 C 7.535918 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657016 11.188025 5.226929 6.624427 25 C 7.160293 5.445777 6.711462 4.050451 2.100844 26 C 4.724799 8.747150 12.493586 6.596296 7.748649 27 C 4.999353 8.089001 11.135789 4.943846 6.700454 28 C 6.102536 10.023931 13.601478 7.517611 8.760563 29 C 6.319482 9.453206 12.360371 6.112375 7.845018 30 C 6.795677 10.348911 13.548207 7.315966 8.810299 31 C 8.223337 11.741042 14.810940 8.540918 10.043703 32 H 2.778626 2.341789 6.096657 3.316047 4.137061 33 H 3.341904 3.897980 7.469359 2.612434 2.077573 34 H 3.490551 2.316418 6.362787 3.368110 2.063723 35 H 4.398463 4.964132 6.967432 2.554003 5.232807 36 H 4.789704 3.913718 5.479513 3.127871 5.219424 37 H 3.803969 4.607047 7.098179 3.867518 5.975321 38 H 5.274527 4.630903 6.429509 0.978330 2.458614 39 H 6.525630 4.507063 4.507869 2.342913 3.883091 40 H 6.964469 2.577776 2.617161 5.859939 5.262514 41 H 8.406657 5.207530 2.604388 4.775195 5.490166 42 H 5.950913 3.507530 6.178946 4.903518 2.135913 43 H 2.456336 6.849907 11.162552 6.238469 6.766752 44 H 8.093209 6.449540 7.221748 4.647963 3.142443 45 H 4.454132 8.719388 12.727609 7.093148 7.995557 46 H 4.932212 7.476020 10.218744 4.019491 6.054219 47 H 6.799629 10.878239 14.591811 8.554920 9.662042 48 H 7.142312 9.931007 12.481884 6.263230 8.147795 6 7 8 9 10 6 N 0.000000 7 N 5.098555 0.000000 8 N 6.970449 2.262725 0.000000 9 N 7.635692 10.674243 12.650192 0.000000 10 C 3.247231 3.008718 4.535004 10.416190 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586759 2.448054 3.626055 10.444393 1.555467 13 C 4.697326 3.474569 4.468199 11.870345 1.542534 14 C 3.052485 5.432122 7.084473 10.150858 2.571615 15 C 1.299551 4.923639 6.532229 8.897730 2.578491 16 C 5.542695 4.367732 4.759610 12.967203 2.584976 17 C 5.535675 3.760230 4.791137 12.277060 2.560811 18 C 1.384932 6.019303 7.781835 6.883251 4.474005 19 C 6.878147 5.297678 5.323378 14.271512 3.879441 20 C 6.873244 4.794413 5.348036 13.637185 3.858661 21 C 6.064834 2.209483 1.327574 12.259033 3.632191 22 C 2.321093 6.534605 8.004304 7.793691 4.859771 23 C 7.428953 5.449834 5.575264 14.552660 4.346410 24 C 2.463842 6.714900 8.607170 5.409100 5.579331 25 C 6.408369 1.327067 1.358938 11.695134 4.164697 26 C 3.757857 7.888439 9.665837 4.843252 6.870230 27 C 2.842626 6.515146 8.589716 4.844806 5.639283 28 C 4.895246 8.738299 10.580253 3.518584 7.969270 29 C 4.230822 7.516318 9.603148 3.519605 6.931652 30 C 5.091923 8.578095 10.557903 2.596064 8.003285 31 C 6.489618 9.704211 11.686807 1.164350 9.321747 32 H 3.335391 5.007078 6.147702 10.969636 2.149660 33 H 2.957929 2.747692 4.170653 9.466838 2.167434 34 H 4.075263 3.319155 3.931936 11.134912 2.198861 35 H 2.833046 5.338360 7.228895 9.375873 2.851616 36 H 4.089920 5.568708 7.053259 11.119647 2.787021 37 H 3.282584 6.432909 8.040890 10.195343 3.518847 38 H 3.801326 1.947137 4.085216 9.735303 1.947685 39 H 5.317707 3.599025 5.011919 11.585590 2.724558 40 H 7.604723 6.132477 5.880415 15.105310 4.740462 41 H 7.619032 5.367095 5.931093 14.054817 4.728656 42 H 6.418993 3.239036 2.154567 12.872241 4.037361 43 H 3.364248 7.402619 8.756310 7.762805 5.882142 44 H 7.112252 2.106055 2.154156 11.845764 5.001515 45 H 4.120760 8.301489 9.920887 5.643160 7.162957 46 H 2.462673 5.782453 7.942887 5.661711 4.860415 47 H 5.860906 9.682803 11.445764 3.501050 8.947054 48 H 4.858202 7.650266 9.798887 3.502963 7.255054 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172697 3.119691 1.398411 3.837472 4.511110 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480234 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859831 5.851419 20 C 4.768890 4.825089 2.447648 4.712980 6.205054 21 C 4.944835 2.547153 3.672464 6.174613 5.472460 22 C 3.934287 4.638751 6.242203 4.770088 2.452464 23 C 5.093241 5.108611 2.803936 5.204384 6.558385 24 C 4.961558 5.591968 7.085300 5.364137 3.597618 25 C 5.687404 3.498113 4.296529 6.631040 6.185484 26 C 6.196923 6.730833 8.383470 6.644488 4.749360 27 C 5.242609 5.840029 7.099719 5.413386 4.136185 28 C 7.390585 7.856022 9.488035 7.724280 5.998896 29 C 6.607681 7.104860 8.370385 6.689956 5.524622 30 C 7.574717 8.026877 9.489846 7.751234 6.330707 31 C 8.951730 9.348264 10.790295 9.061099 7.743967 32 H 1.093170 2.830949 2.645476 2.154435 2.110767 33 H 2.803132 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836168 4.261364 3.156430 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787134 3.891319 2.134660 3.677841 4.985590 40 H 5.163067 5.107560 3.433475 5.631378 6.486647 41 H 5.653771 5.732038 3.432499 5.421967 7.064752 42 H 5.135830 2.885249 3.971673 6.450513 5.658972 43 H 4.968224 5.524520 7.246704 5.806103 3.512021 44 H 6.536661 4.482065 5.098835 7.350340 7.022421 45 H 6.384862 6.909106 8.651791 6.950516 4.881178 46 H 4.590370 5.244235 6.256821 4.653972 3.728594 47 H 8.329753 8.756505 10.470755 8.698849 6.895260 48 H 7.068119 7.532793 8.616808 7.017705 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677965 6.870154 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205737 2.430363 0.000000 21 C 3.824670 4.349845 6.855401 4.591485 5.043044 22 C 6.701221 7.351366 1.374866 8.053100 8.615708 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850357 1.474339 9.307501 9.221427 25 C 4.971998 4.410588 7.279364 5.656799 5.155033 26 C 9.167883 9.211532 2.517488 10.536935 10.579183 27 C 8.153794 7.632930 2.490904 9.461283 9.008481 28 C 10.364837 10.207636 3.789930 11.727260 11.589190 29 C 9.476054 8.802730 3.773090 10.767147 10.168929 30 C 10.511095 10.032151 4.287210 11.839927 11.410748 31 C 11.858180 11.251407 5.718908 13.173086 12.621025 32 H 2.750475 3.871103 4.322418 3.982830 4.839310 33 H 4.150611 4.513112 3.650918 5.485965 5.770790 34 H 2.900063 4.132129 4.823933 4.176736 5.126414 35 H 4.571720 3.870868 4.128506 5.593720 5.021165 36 H 3.373490 3.036143 5.372132 4.159169 3.877716 37 H 4.551155 4.660707 4.313691 5.515868 5.606085 38 H 4.047305 2.925769 4.969530 5.108155 4.250590 39 H 3.356723 1.083086 6.671860 3.874033 2.149662 40 H 2.155551 3.873924 8.684753 1.082992 3.416323 41 H 3.846009 2.168203 8.978190 3.405497 1.083817 42 H 3.748995 4.831326 7.131284 4.441379 5.401911 43 H 7.622841 8.392988 2.219316 8.962906 9.643479 44 H 5.862597 4.970522 7.982513 6.447428 5.625530 45 H 9.291739 9.602741 2.749723 10.662266 10.943899 46 H 7.394445 6.676421 2.679860 8.657731 8.040751 47 H 11.294657 11.236332 4.664060 12.665486 12.616455 48 H 9.813446 8.882876 4.639856 11.050975 10.217143 21 22 23 24 25 21 C 0.000000 22 C 6.939868 0.000000 23 C 5.126487 8.897538 0.000000 24 C 7.829246 2.544865 9.850681 0.000000 25 C 2.098493 7.726474 5.711965 7.948404 0.000000 26 C 8.877186 3.035532 11.155165 1.407115 9.067909 27 C 7.977385 3.786964 9.813504 1.406565 7.738840 28 C 9.904012 4.421827 12.262284 2.431996 9.878263 29 C 9.103257 4.971239 11.050379 2.432367 8.668912 30 C 10.013365 5.234327 12.222442 2.813037 9.702605 31 C 11.233170 6.642329 13.495434 4.244751 10.769679 32 H 4.989168 4.227657 4.857712 5.705385 6.083887 33 H 3.206484 3.878610 6.150666 4.666774 3.883868 34 H 2.655749 4.670637 5.116852 6.078343 4.152483 35 H 6.452473 4.889331 5.753964 4.937972 6.579965 36 H 6.207438 5.794686 4.346028 6.429291 6.650974 37 H 7.053861 4.629775 5.959655 5.384812 7.646225 38 H 3.704293 5.724643 5.156099 5.649578 3.172739 39 H 4.723204 7.343029 3.376873 7.483347 4.339567 40 H 5.104220 8.546816 2.165152 10.016714 6.404857 41 H 5.822748 9.490290 2.146821 9.898804 5.619295 42 H 1.080736 7.009618 5.209691 8.222033 3.157344 43 H 7.687283 1.079842 9.870383 2.952234 8.541915 44 H 3.143247 8.543543 6.314237 8.509157 1.081153 45 H 9.040791 2.737798 11.398043 2.167583 9.458899 46 H 7.373403 4.053389 8.911946 2.150086 7.029146 47 H 10.757116 5.080139 13.251010 3.414197 10.791258 48 H 9.418705 5.912399 11.202718 3.414756 8.755825 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831151 6.159710 8.101351 7.541876 8.419835 33 H 5.751430 4.969869 6.850343 6.206470 7.053718 34 H 7.111132 6.530329 8.327082 7.835535 8.654858 35 H 6.278486 4.732839 7.223830 5.923397 7.078350 36 H 7.726452 6.404355 8.791232 7.649909 8.764954 37 H 6.548071 5.585546 7.652560 6.843462 7.788461 38 H 6.978000 5.294919 7.828804 6.367346 7.569212 39 H 8.874047 7.086680 9.762552 8.163995 9.453075 40 H 11.187047 10.279575 12.426377 11.612957 12.629386 41 H 11.281853 9.556435 12.219919 10.639992 11.934487 42 H 9.202208 8.531793 10.309912 9.714368 10.550361 43 H 2.925389 4.330674 4.264608 5.333174 5.312877 44 H 9.625766 8.149294 10.322734 8.955544 10.020567 45 H 1.084447 3.408720 2.132061 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371006 3.258473 0.000000 34 H 10.015321 2.626677 1.778357 0.000000 35 H 8.323587 3.063800 4.285343 4.772423 0.000000 36 H 10.048716 2.501088 4.735473 4.551945 1.775492 37 H 9.102867 2.479091 4.868257 4.902487 1.773788 38 H 8.734755 4.050846 2.617916 3.475171 3.509056 39 H 10.603462 4.332201 4.555523 4.593099 3.573701 40 H 13.989388 4.506354 6.160430 4.656749 6.460752 41 H 13.082487 5.818780 6.625668 6.125803 5.584105 42 H 11.816772 4.953043 3.588877 2.556543 6.884704 43 H 6.650397 5.160836 4.728041 5.461419 5.941637 44 H 10.988810 7.016917 4.780256 5.205038 7.180227 45 H 4.589535 6.864850 5.947472 7.128784 6.743581 46 H 4.604688 5.593546 4.493847 6.030787 3.873470 47 H 2.681454 8.978772 7.732649 9.162514 8.243676 48 H 2.681888 8.068775 6.699176 8.358021 6.136560 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195156 4.736510 2.437528 0.000000 40 H 4.958320 6.157152 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468419 7.229343 4.532607 5.381971 4.737894 43 H 6.825423 5.583469 6.725471 8.406028 9.388528 44 H 7.341774 8.396520 3.699606 4.735677 7.230587 45 H 8.036355 6.761548 7.502146 9.376742 11.223361 46 H 5.574376 4.970635 4.392960 6.073597 9.528913 47 H 9.776821 8.567577 8.855644 10.818039 13.326393 48 H 7.894930 7.254222 6.452445 8.137922 11.955078 41 42 43 44 45 41 H 0.000000 42 H 6.270887 0.000000 43 H 10.536961 7.685624 0.000000 44 H 5.904991 4.173174 9.360453 0.000000 45 H 11.717493 9.243537 2.261374 10.098994 0.000000 46 H 8.541915 7.991346 4.803788 7.416017 4.302299 47 H 13.269029 11.115756 4.711869 11.241870 2.453858 48 H 10.584812 10.119155 6.354716 8.923502 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691317 0.0621619 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374875204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2324 1863. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1650 1449. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000560 -0.000002409 -0.000001889 2 9 0.000000310 -0.000002406 -0.000000459 3 9 -0.000000091 0.000000572 -0.000000094 4 8 -0.000000188 0.000001244 0.000000469 5 7 0.000000194 -0.000001067 0.000002594 6 7 0.000000024 0.000000144 -0.000001153 7 7 -0.000000792 -0.000000147 0.000003163 8 7 -0.000000414 -0.000000981 0.000004427 9 7 -0.000000430 0.000002903 -0.000000000 10 6 0.000000009 -0.000000031 0.000000363 11 6 0.000000176 -0.000000298 -0.000001458 12 6 0.000000118 -0.000001060 0.000001170 13 6 -0.000000013 0.000000126 -0.000000305 14 6 0.000000217 0.000000812 -0.000002635 15 6 0.000000506 -0.000001221 -0.000001631 16 6 0.000000071 -0.000001093 -0.000000295 17 6 -0.000000345 0.000001410 0.000000301 18 6 0.000000155 -0.000000836 -0.000001187 19 6 0.000000076 -0.000000921 -0.000000369 20 6 -0.000000294 0.000001559 0.000000402 21 6 -0.000000145 -0.000002152 0.000003256 22 6 0.000000545 -0.000002455 -0.000001675 23 6 0.000000170 0.000000487 -0.000000194 24 6 0.000000130 -0.000000006 -0.000001140 25 6 -0.000000469 0.000000179 0.000004973 26 6 0.000000513 -0.000000661 -0.000001247 27 6 -0.000000132 0.000001499 -0.000000813 28 6 0.000000069 0.000000049 -0.000001050 29 6 -0.000000146 0.000002171 -0.000000223 30 6 -0.000000122 0.000001498 -0.000000516 31 6 -0.000000342 0.000002258 -0.000000311 32 1 0.000000473 -0.000001320 -0.000001856 33 1 -0.000000021 -0.000001306 0.000001287 34 1 0.000000218 -0.000002379 0.000000784 35 1 0.000000022 0.000001833 -0.000002161 36 1 0.000000127 0.000001227 -0.000002562 37 1 0.000000342 0.000000587 -0.000003594 38 1 -0.000000339 0.000001301 0.000001628 39 1 -0.000000350 0.000002318 0.000000639 40 1 0.000000327 -0.000001854 -0.000000598 41 1 -0.000000429 0.000002630 0.000000538 42 1 -0.000000114 -0.000002965 0.000003266 43 1 0.000000658 -0.000003011 -0.000001981 44 1 -0.000000777 0.000000831 0.000005390 45 1 0.000000413 -0.000001843 -0.000001626 46 1 -0.000000198 0.000001949 -0.000000443 47 1 0.000000187 -0.000000480 -0.000001186 48 1 -0.000000460 0.000003315 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005390 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000080 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= 1.68D-11 DEPred=-2.77D-11 R=-6.07D-01 Trust test=-6.07D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.02368942D-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: 0.44839 0.55161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 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-0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00001 -0.00000 0.00001 0.00815 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00001 -0.00000 0.00001 -3.13408 D105 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D108 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 -0.00000 0.00000 -0.00000 3.13532 D112 -0.00391 -0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.093400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785101 2.573010 2 9 0 -3.575943 -1.125957 1.748580 3 9 0 -7.051387 -1.125026 -1.411086 4 8 0 -0.882150 0.266443 -1.285301 5 7 0 -2.115592 2.064143 0.705502 6 7 0 1.549896 -1.023392 0.242605 7 7 0 -1.794347 2.768369 -0.415995 8 7 0 -3.442155 3.817347 0.726064 9 7 0 8.661460 1.011301 -1.651984 10 6 0 -1.571930 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258527 12 6 0 -1.436425 0.809746 1.008315 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817066 -2.549933 -0.934189 15 6 0 0.478253 -1.405637 0.870541 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548266 -0.266482 -1.777161 18 6 0 2.663828 -0.995032 1.065033 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886036 -0.481838 -2.108332 21 6 0 -3.098639 2.706279 1.366359 22 6 0 2.423530 -1.376951 2.363745 23 6 0 -5.753536 -0.911337 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620985 3.804830 -0.356634 26 6 0 5.141461 -0.594424 1.261492 27 6 0 4.024929 -0.131256 -0.833888 28 6 0 6.350348 -0.188747 0.714253 29 6 0 5.229256 0.276359 -1.392273 30 6 0 6.403536 0.251198 -0.620689 31 6 0 7.648666 0.670271 -1.189754 32 1 0 -1.535273 -2.019417 1.026505 33 1 0 -0.376973 1.023143 1.163580 34 1 0 -1.864326 0.423982 1.932568 35 1 0 -0.165978 -2.147803 -1.711271 36 1 0 -1.809387 -2.719929 -1.358780 37 1 0 -0.415361 -3.512140 -0.605507 38 1 0 -1.066910 1.224729 -1.353727 39 1 0 -2.850962 0.060755 -2.538579 40 1 0 -6.007417 -1.468687 0.964110 41 1 0 -5.253123 -0.322702 -3.115597 42 1 0 -3.519733 2.338868 2.291389 43 1 0 3.112712 -1.438323 3.192792 44 1 0 -2.623624 4.572576 -1.117851 45 1 0 5.124510 -0.935445 2.290784 46 1 0 3.117011 -0.112184 -1.424315 47 1 0 7.255025 -0.211758 1.311699 48 1 0 5.267188 0.615087 -2.421842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668648 4.289490 6.325463 0.000000 5 N 5.155646 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814867 7 N 6.016601 4.798462 6.617038 2.801326 1.362676 8 N 7.243448 5.049722 6.482362 4.817482 2.198617 9 N 9.385265 12.879664 15.859239 9.579654 11.082015 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743185 2.978670 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043800 3.880714 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190741 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624422 25 C 7.160300 5.445781 6.711469 4.050451 2.100844 26 C 4.724799 8.747166 12.493588 6.596297 7.748672 27 C 4.999353 8.088994 11.135776 4.943820 6.700410 28 C 6.102536 10.023944 13.601477 7.517609 8.760578 29 C 6.319481 9.453199 12.360356 6.112350 7.844974 30 C 6.795677 10.348913 13.548198 7.315953 8.810283 31 C 8.223336 11.741043 14.810929 8.540903 10.043684 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341909 3.897982 7.469360 2.612435 2.077573 34 H 3.490566 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274528 4.630904 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950929 3.507536 6.178953 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238467 6.766760 44 H 8.093215 6.449544 7.221755 4.647962 3.142443 45 H 4.454132 8.719413 12.727617 7.093157 7.995606 46 H 4.932211 7.476004 10.218725 4.019449 6.054143 47 H 6.799630 10.878258 14.591814 8.554923 9.662073 48 H 7.142311 9.930992 12.481863 6.263197 8.147728 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674215 12.650158 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586757 2.448054 3.626056 10.444381 1.555467 13 C 4.697323 3.474568 4.468205 11.870335 1.542534 14 C 3.052488 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759618 12.967197 2.584977 17 C 5.535669 3.760229 4.791143 12.277044 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878147 5.297678 5.323387 14.271504 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064829 2.209483 1.327574 12.259008 3.632192 22 C 2.321093 6.534609 8.004310 7.793690 4.859774 23 C 7.428950 5.449834 5.575274 14.552648 4.346410 24 C 2.463842 6.714889 8.607160 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695097 4.164699 26 C 3.757856 7.888458 9.665861 4.843252 6.870236 27 C 2.842627 6.515093 8.589660 4.844806 5.639265 28 C 4.895245 8.738310 10.580266 3.518584 7.969273 29 C 4.230823 7.516265 9.603089 3.519605 6.931634 30 C 5.091923 8.578073 10.557878 2.596063 8.003278 31 C 6.489618 9.704185 11.686776 1.164350 9.321738 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466827 2.167435 34 H 4.075265 3.319155 3.931936 11.134906 2.198860 35 H 2.833048 5.338358 7.228897 9.375880 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282590 6.432908 8.040892 10.195358 3.518846 38 H 3.801316 1.947134 4.085216 9.735281 1.947685 39 H 5.317698 3.599023 5.011925 11.585570 2.724557 40 H 7.604725 6.132478 5.880424 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418991 3.239036 2.154567 12.872222 4.037363 43 H 3.364248 7.402623 8.756317 7.762803 5.882144 44 H 7.112241 2.106055 2.154156 11.845721 5.001516 45 H 4.120757 8.301534 9.920944 5.643160 7.162971 46 H 2.462676 5.782364 7.942796 5.661711 4.860384 47 H 5.860905 9.682831 11.445799 3.501050 8.947062 48 H 4.858204 7.650184 9.798797 3.502963 7.255029 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242208 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730853 8.383475 6.644477 4.749359 27 C 5.242610 5.839999 7.099703 5.413406 4.136185 28 C 7.390584 7.856036 9.488037 7.724272 5.998895 29 C 6.607682 7.104831 8.370369 6.689975 5.524623 30 C 7.574717 8.026869 9.489838 7.751239 6.330706 31 C 8.951730 9.348253 10.790286 9.061106 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384858 6.909146 8.651803 6.950492 4.881175 46 H 4.590373 5.244180 6.256795 4.654009 3.728595 47 H 8.329751 8.756530 10.470761 8.698835 6.895259 48 H 7.068121 7.532748 8.616784 7.017735 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591491 5.043050 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410593 7.279359 5.656805 5.155039 26 C 9.167892 9.211532 2.517488 10.536943 10.579182 27 C 8.153783 7.632911 2.490905 9.461272 9.008463 28 C 10.364843 10.207632 3.789930 11.727265 11.589186 29 C 9.476042 8.802710 3.773090 10.767135 10.168910 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858175 11.251393 5.718908 13.173080 12.621010 32 H 2.750479 3.871106 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925770 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970527 7.982505 6.447434 5.625537 45 H 9.291756 9.602746 2.749722 10.662281 10.943903 46 H 7.394425 6.676393 2.679860 8.657712 8.040727 47 H 11.294668 11.236332 4.664060 12.665495 12.616455 48 H 9.813427 8.882849 4.639856 11.050956 10.217118 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711971 7.948391 0.000000 26 C 8.877212 3.035533 11.155168 1.407115 9.067929 27 C 7.977337 3.786963 9.813490 1.406565 7.738780 28 C 9.904029 4.421827 12.262283 2.431996 9.878273 29 C 9.103208 4.971237 11.050364 2.432367 8.668849 30 C 10.013347 5.234326 12.222433 2.813037 9.702577 31 C 11.233148 6.642328 13.495423 4.244750 10.769646 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666772 3.883867 34 H 2.655749 4.670651 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629772 5.959651 5.384818 7.646226 38 H 3.704292 5.724640 5.156100 5.649566 3.172738 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104227 8.546828 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009631 5.209698 8.222031 3.157344 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543544 6.314244 8.509141 1.081153 45 H 9.040846 2.737799 11.398052 2.167582 9.458950 46 H 7.373324 4.053388 8.911925 2.150086 7.029050 47 H 10.757151 5.080140 13.251014 3.414197 10.791288 48 H 9.418631 5.912398 11.202696 3.414756 8.755730 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751454 4.969835 6.850359 6.206438 7.053710 34 H 7.111157 6.530306 8.327100 7.835513 8.654856 35 H 6.278473 4.732860 7.223820 5.923417 7.078354 36 H 7.726441 6.404372 8.791225 7.649925 8.764958 37 H 6.548055 5.585580 7.652550 6.843495 7.788473 38 H 6.978005 5.294880 7.828804 6.367307 7.569193 39 H 8.874042 7.086657 9.762544 8.163970 9.453058 40 H 11.187058 10.279566 12.426385 11.612947 12.629385 41 H 11.281848 9.556416 12.219911 10.639971 11.934472 42 H 9.202238 8.531752 10.309932 9.714325 10.550348 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625783 8.149228 10.322741 8.955474 10.020534 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258469 0.000000 34 H 10.015317 2.626675 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102881 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050846 2.617917 3.475170 3.509057 39 H 10.603443 4.332202 4.555523 4.593097 3.573696 40 H 13.989384 4.506359 6.160431 4.656749 6.460749 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816755 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728046 5.461434 5.941634 44 H 10.988771 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947518 7.128828 6.743554 46 H 4.604688 5.593550 4.493784 6.030743 3.873513 47 H 2.681454 8.978770 7.732679 9.162544 8.243659 48 H 2.681888 8.068778 6.699128 8.357984 6.136592 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958315 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583466 6.725468 8.406025 9.388542 44 H 7.341776 8.396521 3.699605 4.735682 7.230593 45 H 8.036332 6.761511 7.502166 9.376743 11.223378 46 H 5.574408 4.970694 4.392894 6.073565 9.528896 47 H 9.776807 8.567557 8.855654 10.818035 13.326405 48 H 7.894957 7.254270 6.452389 8.137890 11.955062 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904998 4.173174 9.360454 0.000000 45 H 11.717494 9.243596 2.261379 10.099043 0.000000 46 H 8.541890 7.991276 4.803784 7.415915 4.302299 47 H 13.269025 11.115795 4.711871 11.241898 2.453859 48 H 10.584785 10.119088 6.354712 8.923397 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375536452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2023 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1352 327. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000570 -0.000002680 -0.000001932 2 9 0.000000371 -0.000002353 -0.000000680 3 9 -0.000000089 0.000000566 -0.000000112 4 8 -0.000000224 0.000001258 0.000000503 5 7 -0.000000338 -0.000000955 0.000002718 6 7 0.000000172 -0.000000077 -0.000001218 7 7 -0.000000370 0.000000225 0.000003233 8 7 -0.000000448 -0.000001365 0.000004856 9 7 -0.000000358 0.000002914 -0.000000062 10 6 -0.000000018 -0.000000067 0.000000053 11 6 0.000000244 -0.000000428 -0.000001480 12 6 0.000000048 -0.000001328 0.000001184 13 6 -0.000000063 0.000000090 0.000000062 14 6 0.000000199 0.000000886 -0.000002537 15 6 0.000000296 -0.000000886 -0.000001458 16 6 0.000000222 -0.000001052 -0.000000229 17 6 -0.000000183 0.000001434 0.000000344 18 6 0.000000307 -0.000000778 -0.000001404 19 6 0.000000205 -0.000000925 -0.000000331 20 6 -0.000000246 0.000001617 0.000000237 21 6 -0.000000185 -0.000001895 0.000003476 22 6 0.000000498 -0.000002244 -0.000001715 23 6 -0.000000075 0.000000409 -0.000000035 24 6 0.000000171 -0.000000023 -0.000001061 25 6 -0.000000490 0.000000003 0.000004480 26 6 0.000000192 -0.000000688 -0.000001288 27 6 -0.000000105 0.000001400 -0.000000586 28 6 0.000000102 0.000000059 -0.000000988 29 6 -0.000000230 0.000002174 -0.000000360 30 6 -0.000000130 0.000001517 -0.000000588 31 6 -0.000000318 0.000002265 -0.000000246 32 1 0.000000400 -0.000001320 -0.000001847 33 1 0.000000031 -0.000001310 0.000001256 34 1 0.000000206 -0.000002343 0.000000821 35 1 0.000000021 0.000001801 -0.000002175 36 1 0.000000162 0.000001210 -0.000002561 37 1 0.000000366 0.000000589 -0.000003617 38 1 -0.000000364 0.000001296 0.000001578 39 1 -0.000000379 0.000002341 0.000000566 40 1 0.000000319 -0.000001848 -0.000000625 41 1 -0.000000420 0.000002643 0.000000493 42 1 0.000000037 -0.000002916 0.000003048 43 1 0.000000645 -0.000003035 -0.000001884 44 1 -0.000000780 0.000000860 0.000005377 45 1 0.000000446 -0.000001790 -0.000001649 46 1 -0.000000199 0.000001928 -0.000000473 47 1 0.000000218 -0.000000458 -0.000001160 48 1 -0.000000436 0.000003281 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005377 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000022 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= 4.27D-11 DEPred=-3.09D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.89788818D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 -0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 -0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07130 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79576 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 -0.00000 0.00000 -0.00000 -0.00000 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 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D102 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D120 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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=-2.308047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785099 2.573006 2 9 0 -3.575939 -1.125962 1.748578 3 9 0 -7.051388 -1.125025 -1.411083 4 8 0 -0.882152 0.266450 -1.285302 5 7 0 -2.115595 2.064142 0.705508 6 7 0 1.549898 -1.023391 0.242601 7 7 0 -1.794353 2.768373 -0.415986 8 7 0 -3.442162 3.817342 0.726077 9 7 0 8.661468 1.011286 -1.651983 10 6 0 -1.571930 -0.220243 -0.149371 11 6 0 -0.893976 -1.578994 0.258520 12 6 0 -1.436426 0.809746 1.008316 13 6 0 -3.058004 -0.467615 -0.480735 14 6 0 -0.817063 -2.549926 -0.934200 15 6 0 0.478254 -1.405635 0.870535 16 6 0 -3.986879 -0.904014 0.469161 17 6 0 -3.548269 -0.266476 -1.777160 18 6 0 2.663828 -0.995030 1.065031 19 6 0 -5.327196 -1.132325 0.191432 20 6 0 -4.886039 -0.481833 -2.108330 21 6 0 -3.098643 2.706273 1.366368 22 6 0 2.423528 -1.376948 2.363743 23 6 0 -5.753537 -0.911336 -1.112613 24 6 0 3.958287 -0.571921 0.500202 25 6 0 -2.620994 3.804831 -0.356622 26 6 0 5.141456 -0.594397 1.261501 27 6 0 4.024938 -0.131285 -0.833898 28 6 0 6.350345 -0.188724 0.714263 29 6 0 5.229266 0.276325 -1.392283 30 6 0 6.403541 0.251191 -0.620689 31 6 0 7.648672 0.670260 -1.189753 32 1 0 -1.535272 -2.019418 1.026497 33 1 0 -0.376974 1.023144 1.163580 34 1 0 -1.864324 0.423978 1.932569 35 1 0 -0.165976 -2.147793 -1.711280 36 1 0 -1.809384 -2.719923 -1.358791 37 1 0 -0.415357 -3.512134 -0.605520 38 1 0 -1.066914 1.224736 -1.353726 39 1 0 -2.850966 0.060764 -2.538579 40 1 0 -6.007414 -1.468692 0.964110 41 1 0 -5.253127 -0.322694 -3.115594 42 1 0 -3.519735 2.338859 2.291397 43 1 0 3.112710 -1.438322 3.192790 44 1 0 -2.623636 4.572580 -1.117836 45 1 0 5.124499 -0.935392 2.290802 46 1 0 3.117025 -0.112234 -1.424333 47 1 0 7.255017 -0.211714 1.311717 48 1 0 5.267204 0.615030 -2.421859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463815 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155641 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343472 8.759401 3.148499 4.814871 7 N 6.016598 4.798461 6.617037 2.801327 1.362676 8 N 7.243442 5.049719 6.482358 4.817482 2.198617 9 N 9.385265 12.879665 15.859246 9.579662 11.082028 10 C 3.912032 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743180 2.978669 6.412849 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950441 14 C 3.921304 4.103214 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872740 3.048640 4.335278 16 C 5.267591 1.361998 3.602135 3.753326 3.516748 17 C 6.308914 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278461 10.026638 4.437271 5.686007 19 C 6.570205 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698408 21 C 6.043793 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036143 10.202294 5.190742 5.932494 23 C 7.535923 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657020 11.188023 5.226924 6.624426 25 C 7.160296 5.445779 6.711465 4.050451 2.100844 26 C 4.724799 8.747159 12.493587 6.596296 7.748661 27 C 4.999353 8.088998 11.135782 4.943834 6.700434 28 C 6.102536 10.023938 13.601478 7.517610 8.760572 29 C 6.319482 9.453203 12.360364 6.112363 7.844998 30 C 6.795677 10.348913 13.548203 7.315960 8.810293 31 C 8.223336 11.741043 14.810935 8.540911 10.043696 32 H 2.778626 2.341792 6.096660 3.316047 4.137061 33 H 3.341906 3.897981 7.469359 2.612434 2.077573 34 H 3.490558 2.316418 6.362786 3.368110 2.063723 35 H 4.398461 4.964132 6.967429 2.554004 5.232808 36 H 4.789703 3.913716 5.479510 3.127872 5.219423 37 H 3.803966 4.607046 7.098177 3.867519 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964476 2.577775 2.617161 5.859939 5.262514 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950920 3.507533 6.178950 4.903519 2.135913 43 H 2.456337 6.849915 11.162557 6.238468 6.766757 44 H 8.093211 6.449541 7.221751 4.647963 3.142443 45 H 4.454132 8.719401 12.727613 7.093152 7.995582 46 H 4.932212 7.476013 10.218734 4.019471 6.054184 47 H 6.799630 10.878249 14.591813 8.554921 9.662059 48 H 7.142312 9.931001 12.481874 6.263215 8.147765 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674232 12.650177 0.000000 10 C 3.247229 3.008717 4.535005 10.416186 0.000000 11 C 2.506286 4.490572 5.986010 10.082960 1.572324 12 C 3.586759 2.448054 3.626055 10.444389 1.555467 13 C 4.697325 3.474568 4.468203 11.870341 1.542534 14 C 3.052486 5.432121 7.084474 10.150861 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542696 4.367731 4.759614 12.967201 2.584976 17 C 5.535672 3.760229 4.791141 12.277052 2.560811 18 C 1.384932 6.019302 7.781834 6.883251 4.474004 19 C 6.878147 5.297677 5.323383 14.271508 3.879441 20 C 6.873241 4.794412 5.348042 13.637177 3.858662 21 C 6.064832 2.209483 1.327574 12.259023 3.632192 22 C 2.321093 6.534608 8.004307 7.793690 4.859773 23 C 7.428951 5.449833 5.575270 14.552654 4.346410 24 C 2.463842 6.714896 8.607166 5.409099 5.579330 25 C 6.408365 1.327067 1.358938 11.695118 4.164698 26 C 3.757856 7.888449 9.665849 4.843252 6.870233 27 C 2.842627 6.515122 8.589690 4.844805 5.639275 28 C 4.895245 8.738306 10.580260 3.518584 7.969272 29 C 4.230823 7.516295 9.603121 3.519605 6.931644 30 C 5.091923 8.578087 10.557892 2.596063 8.003282 31 C 6.489618 9.704201 11.686794 1.164350 9.321743 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957929 2.747693 4.170652 9.466834 2.167434 34 H 4.075264 3.319155 3.931936 11.134910 2.198860 35 H 2.833047 5.338359 7.228897 9.375876 2.851616 36 H 4.089921 5.568706 7.053260 11.119650 2.787020 37 H 3.282587 6.432909 8.040891 10.195350 3.518846 38 H 3.801321 1.947136 4.085217 9.735293 1.947684 39 H 5.317702 3.599024 5.011923 11.585580 2.724557 40 H 7.604725 6.132477 5.880420 15.105308 4.740463 41 H 7.619029 5.367094 5.931099 14.054807 4.728656 42 H 6.418993 3.239036 2.154567 12.872233 4.037362 43 H 3.364248 7.402622 8.756314 7.762804 5.882143 44 H 7.112247 2.106055 2.154156 11.845745 5.001516 45 H 4.120758 8.301512 9.920915 5.643160 7.162964 46 H 2.462674 5.782412 7.942844 5.661711 4.860401 47 H 5.860906 9.682818 11.445782 3.501050 8.947058 48 H 4.858203 7.650229 9.798846 3.502963 7.255043 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511113 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472462 22 C 3.934287 4.638756 6.242206 4.770087 2.452464 23 C 5.093241 5.108611 2.803936 5.204381 6.558386 24 C 4.961558 5.591968 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196922 6.730843 8.383473 6.644482 4.749360 27 C 5.242609 5.840016 7.099712 5.413396 4.136185 28 C 7.390585 7.856030 9.488036 7.724276 5.998895 29 C 6.607682 7.104848 8.370378 6.689965 5.524623 30 C 7.574717 8.026874 9.489842 7.751236 6.330707 31 C 8.951730 9.348260 10.790291 9.061102 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175691 4.213939 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787133 3.891318 2.134660 3.677838 4.985588 40 H 5.163068 5.107560 3.433475 5.631376 6.486650 41 H 5.653772 5.732038 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971676 6.450514 5.658975 43 H 4.968225 5.524524 7.246707 5.806102 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022421 45 H 6.384860 6.909125 8.651797 6.950505 4.881176 46 H 4.590371 5.244210 6.256809 4.653990 3.728595 47 H 8.329752 8.756518 10.470758 8.698842 6.895260 48 H 7.068120 7.532773 8.616797 7.017719 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349848 6.855402 4.591488 5.043048 22 C 6.701225 7.351366 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850353 1.474339 9.307501 9.221424 25 C 4.972000 4.410591 7.279362 5.656802 5.155036 26 C 9.167888 9.211532 2.517488 10.536940 10.579182 27 C 8.153789 7.632921 2.490905 9.461278 9.008472 28 C 10.364840 10.207634 3.789930 11.727263 11.589188 29 C 9.476049 8.802720 3.773090 10.767142 10.168920 30 C 10.511094 10.032144 4.287210 11.839926 11.410741 31 C 11.858178 11.251400 5.718908 13.173084 12.621018 32 H 2.750478 3.871105 4.322418 3.982833 4.839313 33 H 4.150611 4.513113 3.650920 5.485966 5.770790 34 H 2.900063 4.132129 4.823937 4.176735 5.126414 35 H 4.571718 3.870865 4.128506 5.593718 5.021162 36 H 3.373487 3.036141 5.372132 4.159165 3.877713 37 H 4.551153 4.660705 4.313692 5.515866 5.606082 38 H 4.047306 2.925770 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149663 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748999 4.831330 7.131286 4.441383 5.401915 43 H 7.622847 8.392989 2.219315 8.962912 9.643481 44 H 5.862599 4.970525 7.982510 6.447431 5.625534 45 H 9.291748 9.602743 2.749722 10.662273 10.943901 46 H 7.394436 6.676407 2.679860 8.657722 8.040739 47 H 11.294663 11.236332 4.664060 12.665491 12.616455 48 H 9.813437 8.882863 4.639856 11.050966 10.217131 21 22 23 24 25 21 C 0.000000 22 C 6.939873 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829244 2.544865 9.850680 0.000000 25 C 2.098493 7.726476 5.711968 7.948399 0.000000 26 C 8.877199 3.035532 11.155167 1.407115 9.067920 27 C 7.977363 3.786964 9.813497 1.406565 7.738812 28 C 9.904021 4.421827 12.262283 2.431996 9.878269 29 C 9.103235 4.971238 11.050372 2.432367 8.668883 30 C 10.013358 5.234326 12.222438 2.813037 9.702593 31 C 11.233161 6.642328 13.495429 4.244750 10.769665 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206483 3.878613 6.150667 4.666775 3.883868 34 H 2.655748 4.670645 5.116852 6.078346 4.152483 35 H 6.452474 4.889329 5.753961 4.937972 6.579966 36 H 6.207438 5.794686 4.346025 6.429292 6.650975 37 H 7.053861 4.629774 5.959652 5.384815 7.646226 38 H 3.704293 5.724641 5.156100 5.649572 3.172739 39 H 4.723206 7.343028 3.376873 7.483341 4.339570 40 H 5.104224 8.546823 2.165152 10.016716 6.404860 41 H 5.822751 9.490290 2.146821 9.898800 5.619299 42 H 1.080736 7.009624 5.209695 8.222033 3.157344 43 H 7.687288 1.079842 9.870387 2.952234 8.541917 44 H 3.143247 8.543543 6.314241 8.509150 1.081153 45 H 9.040818 2.737798 11.398048 2.167582 9.458924 46 H 7.373366 4.053389 8.911936 2.150086 7.029101 47 H 10.757134 5.080139 13.251012 3.414197 10.791274 48 H 9.418671 5.912399 11.202707 3.414756 8.755781 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541877 8.419835 33 H 5.751443 4.969854 6.850352 6.206456 7.053715 34 H 7.111145 6.530319 8.327092 7.835526 8.654858 35 H 6.278479 4.732849 7.223825 5.923407 7.078352 36 H 7.726446 6.404363 8.791229 7.649917 8.764956 37 H 6.548063 5.585563 7.652556 6.843478 7.788467 38 H 6.978003 5.294901 7.828804 6.367328 7.569203 39 H 8.874044 7.086668 9.762548 8.163983 9.453066 40 H 11.187053 10.279571 12.426382 11.612953 12.629386 41 H 11.281850 9.556425 12.219915 10.639981 11.934480 42 H 9.202223 8.531774 10.309923 9.714349 10.550356 43 H 2.925389 4.330672 4.264607 5.333172 5.312876 44 H 9.625775 8.149264 10.322738 8.955512 10.020552 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371003 3.258471 0.000000 34 H 10.015320 2.626676 1.778357 0.000000 35 H 8.323589 3.063800 4.285345 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551942 1.775492 37 H 9.102874 2.479090 4.868258 4.902487 1.773788 38 H 8.734745 4.050846 2.617916 3.475170 3.509057 39 H 10.603453 4.332201 4.555523 4.593098 3.573698 40 H 13.989387 4.506357 6.160430 4.656749 6.460750 41 H 13.082478 5.818783 6.625669 6.125802 5.584101 42 H 11.816765 4.953044 3.588875 2.556543 6.884705 43 H 6.650396 5.160836 4.728044 5.461427 5.941635 44 H 10.988793 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864848 5.947495 7.128806 6.743568 46 H 4.604688 5.593548 4.493818 6.030767 3.873491 47 H 2.681454 8.978771 7.732664 9.162529 8.243668 48 H 2.681888 8.068777 6.699155 8.358005 6.136576 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736508 2.437529 0.000000 40 H 4.958317 6.157150 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532607 5.381973 4.737899 43 H 6.825423 5.583468 6.725469 8.406026 9.388535 44 H 7.341775 8.396521 3.699606 4.735681 7.230590 45 H 8.036344 6.761530 7.502156 9.376742 11.223370 46 H 5.574392 4.970664 4.392928 6.073581 9.528905 47 H 9.776814 8.567568 8.855649 10.818036 13.326399 48 H 7.894943 7.254245 6.452419 8.137906 11.955071 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685631 0.000000 44 H 5.904995 4.173174 9.360454 0.000000 45 H 11.717493 9.243566 2.261376 10.099018 0.000000 46 H 8.541902 7.991313 4.803786 7.415969 4.302299 47 H 13.269027 11.115776 4.711870 11.241885 2.453859 48 H 10.584799 10.119124 6.354714 8.923454 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374772378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3347. 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 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1351 327. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000591 -0.000002605 -0.000001906 2 9 0.000000376 -0.000002388 -0.000000505 3 9 -0.000000050 0.000000573 -0.000000092 4 8 -0.000000221 0.000001248 0.000000500 5 7 0.000000022 -0.000001178 0.000002597 6 7 0.000000101 -0.000000015 -0.000001192 7 7 -0.000000572 0.000000109 0.000003319 8 7 -0.000000380 -0.000001108 0.000004515 9 7 -0.000000381 0.000002915 -0.000000042 10 6 0.000000021 -0.000000047 0.000000200 11 6 0.000000218 -0.000000368 -0.000001459 12 6 0.000000050 -0.000001211 0.000001158 13 6 0.000000015 0.000000114 -0.000000080 14 6 0.000000202 0.000000864 -0.000002556 15 6 0.000000381 -0.000000968 -0.000001561 16 6 0.000000110 -0.000001061 -0.000000334 17 6 -0.000000307 0.000001420 0.000000284 18 6 0.000000212 -0.000000827 -0.000001287 19 6 0.000000106 -0.000000923 -0.000000390 20 6 -0.000000267 0.000001583 0.000000348 21 6 -0.000000163 -0.000001921 0.000003349 22 6 0.000000523 -0.000002297 -0.000001709 23 6 0.000000042 0.000000448 -0.000000111 24 6 0.000000107 -0.000000023 -0.000001119 25 6 -0.000000605 0.000000088 0.000004750 26 6 0.000000382 -0.000000678 -0.000001255 27 6 -0.000000125 0.000001454 -0.000000701 28 6 0.000000121 0.000000070 -0.000001071 29 6 -0.000000186 0.000002175 -0.000000283 30 6 -0.000000099 0.000001505 -0.000000530 31 6 -0.000000360 0.000002250 -0.000000252 32 1 0.000000424 -0.000001327 -0.000001852 33 1 0.000000001 -0.000001313 0.000001264 34 1 0.000000211 -0.000002350 0.000000817 35 1 0.000000030 0.000001814 -0.000002182 36 1 0.000000143 0.000001212 -0.000002568 37 1 0.000000362 0.000000579 -0.000003611 38 1 -0.000000355 0.000001304 0.000001581 39 1 -0.000000370 0.000002332 0.000000599 40 1 0.000000327 -0.000001848 -0.000000612 41 1 -0.000000413 0.000002635 0.000000525 42 1 -0.000000051 -0.000002974 0.000003213 43 1 0.000000643 -0.000003025 -0.000001922 44 1 -0.000000774 0.000000817 0.000005409 45 1 0.000000428 -0.000001822 -0.000001626 46 1 -0.000000200 0.000001940 -0.000000452 47 1 0.000000182 -0.000000475 -0.000001177 48 1 -0.000000453 0.000003302 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005409 RMS 0.000001478 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 0.000000038 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= -4.27D-11 DEPred=-2.31D-12 R= 1.85D+01 Trust test= 1.85D+01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.03989600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -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 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.095489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785099 2.573017 2 9 0 -3.575948 -1.125951 1.748582 3 9 0 -7.051385 -1.125027 -1.411092 4 8 0 -0.882147 0.266436 -1.285298 5 7 0 -2.115590 2.064144 0.705495 6 7 0 1.549895 -1.023392 0.242610 7 7 0 -1.794343 2.768365 -0.416004 8 7 0 -3.442147 3.817352 0.726051 9 7 0 8.661453 1.011314 -1.651986 10 6 0 -1.571929 -0.220249 -0.149366 11 6 0 -0.893978 -1.578998 0.258535 12 6 0 -1.436426 0.809747 1.008314 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817068 -2.549940 -0.934177 15 6 0 0.478253 -1.405637 0.870547 16 6 0 -3.986882 -0.904011 0.469162 17 6 0 -3.548263 -0.266489 -1.777162 18 6 0 2.663828 -0.995033 1.065036 19 6 0 -5.327199 -1.132321 0.191430 20 6 0 -4.886032 -0.481845 -2.108335 21 6 0 -3.098637 2.706285 1.366349 22 6 0 2.423532 -1.376952 2.363748 23 6 0 -5.753534 -0.911339 -1.112619 24 6 0 3.958284 -0.571921 0.500203 25 6 0 -2.620977 3.804830 -0.356646 26 6 0 5.141467 -0.594456 1.261480 27 6 0 4.024919 -0.131221 -0.833876 28 6 0 6.350353 -0.188776 0.714241 29 6 0 5.229244 0.276397 -1.392262 30 6 0 6.403532 0.251205 -0.620690 31 6 0 7.648659 0.670282 -1.189756 32 1 0 -1.535274 -2.019415 1.026516 33 1 0 -0.376974 1.023143 1.163582 34 1 0 -1.864330 0.423987 1.932567 35 1 0 -0.165981 -2.147814 -1.711261 36 1 0 -1.809391 -2.719936 -1.358767 37 1 0 -0.415366 -3.512146 -0.605490 38 1 0 -1.066906 1.224721 -1.353728 39 1 0 -2.850956 0.060745 -2.538579 40 1 0 -6.007421 -1.468681 0.964108 41 1 0 -5.253116 -0.322712 -3.115601 42 1 0 -3.519733 2.338879 2.291380 43 1 0 3.112716 -1.438321 3.192794 44 1 0 -2.623612 4.572573 -1.117866 45 1 0 5.124523 -0.935508 2.290763 46 1 0 3.116995 -0.112125 -1.424294 47 1 0 7.255035 -0.211812 1.311677 48 1 0 5.267169 0.615153 -2.421822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155651 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343476 8.759399 3.148490 4.814865 7 N 6.016604 4.798463 6.617038 2.801325 1.362676 8 N 7.243453 5.049725 6.482367 4.817482 2.198617 9 N 9.385264 12.879664 15.859232 9.579645 11.082004 10 C 3.912036 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743190 2.978671 6.412849 2.421378 1.458244 13 C 5.064397 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103213 6.412840 2.838925 5.066009 15 C 1.767061 4.157610 7.872742 3.048637 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308919 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278470 10.026638 4.437264 5.686006 19 C 6.570217 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155528 4.698409 21 C 6.043807 3.880716 6.165821 4.230475 1.347388 22 C 1.724365 6.036157 10.202300 5.190740 5.932501 23 C 7.535932 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657026 11.188019 5.226914 6.624419 25 C 7.160304 5.445783 6.711472 4.050451 2.100844 26 C 4.724800 8.747176 12.493590 6.596298 7.748687 27 C 4.999352 8.088990 11.135768 4.943805 6.700383 28 C 6.102536 10.023952 13.601477 7.517608 8.760588 29 C 6.319481 9.453195 12.360347 6.112335 7.844948 30 C 6.795676 10.348914 13.548193 7.315945 8.810275 31 C 8.223336 11.741043 14.810922 8.540895 10.043675 32 H 2.778626 2.341796 6.096666 3.316048 4.137061 33 H 3.341912 3.897982 7.469360 2.612436 2.077573 34 H 3.490574 2.316418 6.362785 3.368110 2.063723 35 H 4.398457 4.964131 6.967423 2.554004 5.232807 36 H 4.789701 3.913711 5.479505 3.127874 5.219421 37 H 3.803960 4.607045 7.098174 3.867519 5.975321 38 H 5.274527 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342910 3.883090 40 H 6.964490 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950937 3.507539 6.178956 4.903519 2.135913 43 H 2.456338 6.849931 11.162565 6.238465 6.766765 44 H 8.093217 6.449546 7.221759 4.647962 3.142443 45 H 4.454132 8.719428 12.727622 7.093163 7.995638 46 H 4.932210 7.475994 10.218713 4.019424 6.054098 47 H 6.799630 10.878269 14.591816 8.554925 9.662094 48 H 7.142310 9.930984 12.481850 6.263177 8.147688 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674200 12.650140 0.000000 10 C 3.247225 3.008716 4.535007 10.416176 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586756 2.448054 3.626056 10.444376 1.555466 13 C 4.697322 3.474568 4.468208 11.870330 1.542535 14 C 3.052489 5.432120 7.084476 10.150869 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542696 4.367733 4.759622 12.967194 2.584977 17 C 5.535665 3.760229 4.791147 12.277035 2.560811 18 C 1.384932 6.019296 7.781831 6.883251 4.474003 19 C 6.878147 5.297678 5.323392 14.271500 3.879442 20 C 6.873236 4.794412 5.348050 13.637160 3.858662 21 C 6.064827 2.209483 1.327574 12.258996 3.632193 22 C 2.321093 6.534611 8.004314 7.793689 4.859775 23 C 7.428949 5.449833 5.575279 14.552641 4.346410 24 C 2.463842 6.714883 8.607155 5.409099 5.579325 25 C 6.408354 1.327067 1.358938 11.695078 4.164700 26 C 3.757855 7.888471 9.665877 4.843251 6.870241 27 C 2.842628 6.515061 8.589626 4.844805 5.639254 28 C 4.895244 8.738318 10.580277 3.518583 7.969276 29 C 4.230824 7.516233 9.603054 3.519605 6.931623 30 C 5.091923 8.578061 10.557865 2.596063 8.003274 31 C 6.489617 9.704171 11.686760 1.164350 9.321733 32 H 3.335391 5.007076 6.147706 10.969636 2.149660 33 H 2.957925 2.747694 4.170650 9.466822 2.167435 34 H 4.075266 3.319156 3.931936 11.134904 2.198860 35 H 2.833048 5.338358 7.228898 9.375883 2.851616 36 H 4.089923 5.568705 7.053262 11.119657 2.787019 37 H 3.282593 6.432908 8.040893 10.195366 3.518846 38 H 3.801310 1.947133 4.085216 9.735269 1.947684 39 H 5.317692 3.599022 5.011928 11.585559 2.724556 40 H 7.604726 6.132478 5.880429 15.105303 4.740464 41 H 7.619022 5.367094 5.931107 14.054787 4.728656 42 H 6.418991 3.239036 2.154567 12.872212 4.037364 43 H 3.364248 7.402625 8.756321 7.762801 5.882146 44 H 7.112235 2.106055 2.154156 11.845697 5.001517 45 H 4.120755 8.301564 9.920980 5.643160 7.162981 46 H 2.462678 5.782310 7.942741 5.661711 4.860365 47 H 5.860904 9.682850 11.445822 3.501049 8.947068 48 H 4.858205 7.650136 9.798744 3.502963 7.255013 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511117 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480238 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859826 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205054 21 C 4.944838 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638764 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591966 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730866 8.383478 6.644469 4.749359 27 C 5.242611 5.839981 7.099694 5.413418 4.136186 28 C 7.390583 7.856045 9.488038 7.724267 5.998894 29 C 6.607683 7.104814 8.370359 6.689986 5.524623 30 C 7.574717 8.026865 9.489833 7.751242 6.330706 31 C 8.951730 9.348248 10.790281 9.061109 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775408 39 H 3.787132 3.891318 2.134659 3.677836 4.985584 40 H 5.163071 5.107561 3.433475 5.631373 6.486655 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658980 43 H 4.968226 5.524532 7.246712 5.806100 3.512021 44 H 6.536661 4.482066 5.098841 7.350342 7.022418 45 H 6.384856 6.909171 8.651811 6.950477 4.881174 46 H 4.590375 5.244147 6.256779 4.654032 3.728596 47 H 8.329750 8.756547 10.470766 8.698825 6.895259 48 H 7.068122 7.532721 8.616770 7.017752 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349851 6.855402 4.591494 5.043052 22 C 6.701234 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850345 1.474339 9.307501 9.221416 25 C 4.972006 4.410596 7.279356 5.656808 5.155043 26 C 9.167898 9.211531 2.517488 10.536948 10.579181 27 C 8.153776 7.632900 2.490905 9.461266 9.008453 28 C 10.364847 10.207630 3.789930 11.727268 11.589183 29 C 9.476035 8.802698 3.773090 10.767128 10.168899 30 C 10.511090 10.032131 4.287209 11.839921 11.410728 31 C 11.858172 11.251384 5.718908 13.173077 12.621002 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650921 5.485967 5.770791 34 H 2.900062 4.132127 4.823945 4.176735 5.126413 35 H 4.571715 3.870860 4.128504 5.593713 5.021156 36 H 3.373482 3.036138 5.372132 4.159160 3.877709 37 H 4.551151 4.660702 4.313694 5.515864 5.606080 38 H 4.047307 2.925771 4.969517 5.108156 4.250591 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831333 7.131291 4.441390 5.401920 43 H 7.622858 8.392991 2.219315 8.962923 9.643484 44 H 5.862605 4.970530 7.982501 6.447437 5.625541 45 H 9.291766 9.602750 2.749721 10.662290 10.943906 46 H 7.394412 6.676377 2.679861 8.657700 8.040712 47 H 11.294675 11.236332 4.664060 12.665501 12.616455 48 H 9.813415 8.882833 4.639856 11.050945 10.217102 21 22 23 24 25 21 C 0.000000 22 C 6.939883 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829238 2.544865 9.850676 0.000000 25 C 2.098493 7.726479 5.711975 7.948384 0.000000 26 C 8.877229 3.035534 11.155170 1.407115 9.067943 27 C 7.977310 3.786963 9.813482 1.406565 7.738745 28 C 9.904041 4.421827 12.262283 2.431996 9.878281 29 C 9.103180 4.971237 11.050355 2.432367 8.668812 30 C 10.013338 5.234325 12.222428 2.813037 9.702562 31 C 11.233137 6.642327 13.495417 4.244750 10.769628 32 H 4.989171 4.227658 4.857721 5.705385 6.083890 33 H 3.206482 3.878620 6.150667 4.666772 3.883867 34 H 2.655749 4.670659 5.116851 6.078349 4.152483 35 H 6.452474 4.889325 5.753955 4.937972 6.579966 36 H 6.207438 5.794684 4.346019 6.429293 6.650977 37 H 7.053863 4.629770 5.959649 5.384821 7.646227 38 H 3.704292 5.724639 5.156101 5.649559 3.172738 39 H 4.723208 7.343024 3.376873 7.483329 4.339573 40 H 5.104230 8.546834 2.165152 10.016719 6.404866 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009638 5.209701 8.222031 3.157343 43 H 7.687299 1.079842 9.870395 2.952233 8.541920 44 H 3.143247 8.543544 6.314248 8.509132 1.081153 45 H 9.040882 2.737800 11.398058 2.167582 9.458982 46 H 7.373276 4.053387 8.911912 2.150086 7.028992 47 H 10.757175 5.080141 13.251016 3.414197 10.791308 48 H 9.418587 5.912397 11.202683 3.414756 8.755675 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751470 4.969815 6.850371 6.206420 7.053706 34 H 7.111173 6.530292 8.327113 7.835500 8.654855 35 H 6.278464 4.732873 7.223814 5.923429 7.078356 36 H 7.726434 6.404383 8.791220 7.649935 8.764960 37 H 6.548044 5.585601 7.652544 6.843514 7.788479 38 H 6.978009 5.294856 7.828805 6.367284 7.569182 39 H 8.874039 7.086643 9.762539 8.163956 9.453048 40 H 11.187064 10.279561 12.426390 11.612942 12.629384 41 H 11.281846 9.556405 12.219907 10.639958 11.934463 42 H 9.202257 8.531728 10.309946 9.714301 10.550342 43 H 2.925390 4.330669 4.264608 5.333168 5.312873 44 H 9.625796 8.149190 10.322747 8.955433 10.020516 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370992 3.258467 0.000000 34 H 10.015315 2.626674 1.778357 0.000000 35 H 8.323595 3.063800 4.285348 4.772424 0.000000 36 H 10.048724 2.501089 4.735473 4.551939 1.775492 37 H 9.102888 2.479090 4.868259 4.902487 1.773788 38 H 8.734722 4.050845 2.617917 3.475169 3.509058 39 H 10.603432 4.332203 4.555523 4.593096 3.573692 40 H 13.989383 4.506362 6.160431 4.656749 6.460746 41 H 13.082459 5.818787 6.625670 6.125801 5.584095 42 H 11.816747 4.953047 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728049 5.461442 5.941632 44 H 10.988750 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864843 5.947548 7.128856 6.743538 46 H 4.604688 5.593553 4.493747 6.030716 3.873540 47 H 2.681454 8.978768 7.732698 9.162564 8.243648 48 H 2.681888 8.068780 6.699099 8.357962 6.136612 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195153 4.736505 2.437529 0.000000 40 H 4.958311 6.157148 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468419 7.229346 4.532606 5.381975 4.737906 43 H 6.825422 5.583465 6.725466 8.406023 9.388550 44 H 7.341777 8.396521 3.699605 4.735685 7.230597 45 H 8.036318 6.761487 7.502179 9.376744 11.223389 46 H 5.574428 4.970730 4.392854 6.073545 9.528887 47 H 9.776798 8.567543 8.855660 10.818032 13.326413 48 H 7.894974 7.254300 6.452356 8.137872 11.955052 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360454 0.000000 45 H 11.717495 9.243634 2.261382 10.099074 0.000000 46 H 8.541875 7.991233 4.803782 7.415853 4.302299 47 H 13.269022 11.115821 4.711871 11.241917 2.453860 48 H 10.584769 10.119049 6.354710 8.923335 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375895486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1635 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2831 2638. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000598 -0.000002850 -0.000001950 2 9 0.000000434 -0.000002342 -0.000000718 3 9 -0.000000057 0.000000565 -0.000000111 4 8 -0.000000256 0.000001251 0.000000525 5 7 -0.000000472 -0.000001047 0.000002713 6 7 0.000000226 -0.000000211 -0.000001253 7 7 -0.000000161 0.000000425 0.000003354 8 7 -0.000000361 -0.000001484 0.000004866 9 7 -0.000000248 0.000002952 -0.000000128 10 6 -0.000000005 -0.000000093 -0.000000082 11 6 0.000000274 -0.000000480 -0.000001458 12 6 -0.000000019 -0.000001466 0.000001178 13 6 -0.000000033 0.000000084 0.000000259 14 6 0.000000177 0.000000925 -0.000002456 15 6 0.000000176 -0.000000674 -0.000001402 16 6 0.000000251 -0.000001020 -0.000000280 17 6 -0.000000143 0.000001439 0.000000335 18 6 0.000000349 -0.000000780 -0.000001482 19 6 0.000000241 -0.000000928 -0.000000338 20 6 -0.000000218 0.000001642 0.000000190 21 6 -0.000000231 -0.000001691 0.000003588 22 6 0.000000482 -0.000002104 -0.000001745 23 6 -0.000000193 0.000000377 0.000000039 24 6 0.000000151 -0.000000033 -0.000001050 25 6 -0.000000684 -0.000000039 0.000004355 26 6 0.000000132 -0.000000694 -0.000001298 27 6 -0.000000055 0.000001381 -0.000000522 28 6 0.000000161 0.000000123 -0.000001145 29 6 -0.000000156 0.000002179 -0.000000344 30 6 -0.000000042 0.000001540 -0.000000618 31 6 -0.000000609 0.000002162 -0.000000073 32 1 0.000000365 -0.000001318 -0.000001860 33 1 0.000000049 -0.000001312 0.000001236 34 1 0.000000203 -0.000002314 0.000000843 35 1 0.000000036 0.000001787 -0.000002205 36 1 0.000000175 0.000001196 -0.000002568 37 1 0.000000383 0.000000585 -0.000003635 38 1 -0.000000384 0.000001305 0.000001540 39 1 -0.000000398 0.000002353 0.000000529 40 1 0.000000319 -0.000001843 -0.000000636 41 1 -0.000000406 0.000002650 0.000000476 42 1 0.000000100 -0.000002927 0.000002998 43 1 0.000000634 -0.000003051 -0.000001825 44 1 -0.000000766 0.000000840 0.000005390 45 1 0.000000451 -0.000001767 -0.000001636 46 1 -0.000000210 0.000001910 -0.000000485 47 1 0.000000181 -0.000000451 -0.000001148 48 1 -0.000000443 0.000003250 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005390 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000062 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= -2.86D-11 DEPred=-1.10D-11 R= 2.62D+00 Trust test= 2.62D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.02879817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36896 0.63104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 -0.00000 0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 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-0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 -0.00000 0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 -0.00000 0.00000 -0.00000 0.00815 D103 0.00267 0.00000 -0.00000 0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 -0.00000 -0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 -0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.938080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785099 2.573010 2 9 0 -3.575943 -1.125958 1.748579 3 9 0 -7.051386 -1.125026 -1.411087 4 8 0 -0.882150 0.266445 -1.285300 5 7 0 -2.115593 2.064143 0.705503 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794348 2.768370 -0.415993 8 7 0 -3.442156 3.817346 0.726067 9 7 0 8.661461 1.011297 -1.651984 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578996 0.258526 12 6 0 -1.436426 0.809746 1.008315 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549931 -0.934191 15 6 0 0.478254 -1.405636 0.870540 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548266 -0.266481 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886036 -0.481837 -2.108332 21 6 0 -3.098641 2.706278 1.366361 22 6 0 2.423530 -1.376950 2.363745 23 6 0 -5.753536 -0.911336 -1.112616 24 6 0 3.958285 -0.571921 0.500202 25 6 0 -2.620987 3.804831 -0.356631 26 6 0 5.141460 -0.594419 1.261493 27 6 0 4.024931 -0.131262 -0.833890 28 6 0 6.350348 -0.188742 0.714254 29 6 0 5.229258 0.276352 -1.392275 30 6 0 6.403537 0.251197 -0.620689 31 6 0 7.648667 0.670269 -1.189754 32 1 0 -1.535273 -2.019417 1.026504 33 1 0 -0.376974 1.023143 1.163581 34 1 0 -1.864326 0.423981 1.932568 35 1 0 -0.165978 -2.147801 -1.711273 36 1 0 -1.809387 -2.719928 -1.358782 37 1 0 -0.415360 -3.512139 -0.605509 38 1 0 -1.066911 1.224730 -1.353726 39 1 0 -2.850962 0.060757 -2.538579 40 1 0 -6.007417 -1.468688 0.964109 41 1 0 -5.253123 -0.322701 -3.115597 42 1 0 -3.519734 2.338866 2.291390 43 1 0 3.112712 -1.438322 3.192792 44 1 0 -2.623626 4.572577 -1.117847 45 1 0 5.124508 -0.935435 2.290787 46 1 0 3.117014 -0.112194 -1.424319 47 1 0 7.255024 -0.211749 1.311702 48 1 0 5.267191 0.615076 -2.421845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668648 4.289490 6.325463 0.000000 5 N 5.155645 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016600 4.798462 6.617038 2.801326 1.362676 8 N 7.243446 5.049721 6.482361 4.817482 2.198617 9 N 9.385265 12.879664 15.859240 9.579655 11.082018 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743184 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570209 2.343426 2.353921 4.888326 4.560271 20 C 7.450214 4.123955 2.364018 4.155528 4.698408 21 C 6.043798 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932496 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188022 5.226920 6.624423 25 C 7.160299 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747165 12.493588 6.596296 7.748670 27 C 4.999353 8.088995 11.135777 4.943823 6.700415 28 C 6.102536 10.023943 13.601477 7.517608 8.760577 29 C 6.319481 9.453200 12.360357 6.112352 7.844979 30 C 6.795677 10.348913 13.548199 7.315954 8.810286 31 C 8.223336 11.741043 14.810930 8.540904 10.043687 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341908 3.897982 7.469359 2.612435 2.077573 34 H 3.490564 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803964 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630904 6.429509 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950927 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238466 6.766759 44 H 8.093213 6.449544 7.221754 4.647963 3.142443 45 H 4.454132 8.719411 12.727617 7.093156 7.995602 46 H 4.932211 7.476006 10.218726 4.019453 6.054152 47 H 6.799630 10.878257 14.591814 8.554922 9.662071 48 H 7.142311 9.930995 12.481864 6.263200 8.147736 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674218 12.650162 0.000000 10 C 3.247228 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626056 10.444383 1.555467 13 C 4.697324 3.474569 4.468205 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967198 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323386 14.271505 3.879441 20 C 6.873239 4.794412 5.348045 13.637170 3.858662 21 C 6.064830 2.209483 1.327574 12.259012 3.632192 22 C 2.321093 6.534608 8.004309 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552649 4.346410 24 C 2.463842 6.714890 8.607161 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695102 4.164699 26 C 3.757856 7.888456 9.665859 4.843251 6.870236 27 C 2.842627 6.515098 8.589666 4.844805 5.639267 28 C 4.895245 8.738309 10.580266 3.518583 7.969273 29 C 4.230823 7.516271 9.603095 3.519604 6.931636 30 C 5.091923 8.578076 10.557881 2.596063 8.003279 31 C 6.489617 9.704188 11.686780 1.164350 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170651 9.466829 2.167435 34 H 4.075265 3.319155 3.931936 11.134908 2.198860 35 H 2.833047 5.338359 7.228897 9.375879 2.851616 36 H 4.089922 5.568706 7.053261 11.119652 2.787020 37 H 3.282589 6.432908 8.040892 10.195356 3.518846 38 H 3.801316 1.947135 4.085216 9.735283 1.947684 39 H 5.317698 3.599023 5.011924 11.585571 2.724557 40 H 7.604725 6.132478 5.880424 15.105306 4.740463 41 H 7.619026 5.367094 5.931102 14.054799 4.728656 42 H 6.418992 3.239036 2.154567 12.872225 4.037363 43 H 3.364248 7.402622 8.756316 7.762802 5.882144 44 H 7.112242 2.106055 2.154156 11.845725 5.001516 45 H 4.120757 8.301530 9.920938 5.643160 7.162970 46 H 2.462676 5.782374 7.942805 5.661710 4.860387 47 H 5.860905 9.682829 11.445796 3.501050 8.947061 48 H 4.858204 7.650193 9.798807 3.502963 7.255031 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934287 4.638758 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296533 6.631042 6.185483 26 C 6.196922 6.730851 8.383474 6.644478 4.749359 27 C 5.242610 5.840002 7.099705 5.413404 4.136185 28 C 7.390584 7.856035 9.488037 7.724273 5.998895 29 C 6.607682 7.104835 8.370370 6.689973 5.524623 30 C 7.574717 8.026871 9.489839 7.751238 6.330706 31 C 8.951730 9.348255 10.790287 9.061104 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022419 45 H 6.384859 6.909142 8.651802 6.950495 4.881175 46 H 4.590373 5.244187 6.256798 4.654005 3.728595 47 H 8.329751 8.756528 10.470761 8.698836 6.895259 48 H 7.068121 7.532754 8.616786 7.017732 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591490 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221420 25 C 4.972002 4.410593 7.279359 5.656805 5.155039 26 C 9.167892 9.211531 2.517488 10.536943 10.579182 27 C 8.153784 7.632913 2.490905 9.461274 9.008465 28 C 10.364842 10.207632 3.789930 11.727265 11.589186 29 C 9.476044 8.802712 3.773090 10.767137 10.168912 30 C 10.511092 10.032139 4.287210 11.839924 11.410736 31 C 11.858175 11.251394 5.718908 13.173081 12.621011 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606082 38 H 4.047306 2.925770 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401916 43 H 7.622851 8.392990 2.219315 8.962916 9.643482 44 H 5.862602 4.970527 7.982506 6.447434 5.625537 45 H 9.291755 9.602745 2.749722 10.662280 10.943903 46 H 7.394427 6.676396 2.679860 8.657714 8.040729 47 H 11.294667 11.236332 4.664060 12.665494 12.616454 48 H 9.813429 8.882851 4.639856 11.050958 10.217120 21 22 23 24 25 21 C 0.000000 22 C 6.939876 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711971 7.948392 0.000000 26 C 8.877210 3.035533 11.155168 1.407115 9.067927 27 C 7.977343 3.786963 9.813491 1.406565 7.738786 28 C 9.904028 4.421827 12.262283 2.431996 9.878272 29 C 9.103214 4.971237 11.050365 2.432367 8.668856 30 C 10.013350 5.234326 12.222434 2.813037 9.702581 31 C 11.233151 6.642328 13.495424 4.244750 10.769650 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878615 6.150667 4.666773 3.883867 34 H 2.655749 4.670650 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704293 5.724640 5.156100 5.649567 3.172739 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822752 9.490291 2.146821 9.898796 5.619301 42 H 1.080736 7.009630 5.209697 8.222033 3.157343 43 H 7.687292 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543543 6.314244 8.509142 1.081153 45 H 9.040841 2.737799 11.398051 2.167582 9.458945 46 H 7.373333 4.053388 8.911927 2.150086 7.029060 47 H 10.757148 5.080140 13.251013 3.414197 10.791285 48 H 9.418640 5.912398 11.202698 3.414756 8.755741 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751453 4.969839 6.850359 6.206443 7.053712 34 H 7.111155 6.530309 8.327100 7.835516 8.654857 35 H 6.278474 4.732858 7.223821 5.923415 7.078353 36 H 7.726442 6.404371 8.791225 7.649924 8.764957 37 H 6.548056 5.585577 7.652551 6.843491 7.788471 38 H 6.978004 5.294883 7.828804 6.367311 7.569194 39 H 8.874041 7.086659 9.762544 8.163972 9.453059 40 H 11.187057 10.279567 12.426385 11.612948 12.629385 41 H 11.281848 9.556417 12.219911 10.639972 11.934473 42 H 9.202236 8.531757 10.309931 9.714331 10.550350 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625782 8.149235 10.322740 8.955481 10.020537 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258469 0.000000 34 H 10.015318 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551941 1.775492 37 H 9.102879 2.479090 4.868258 4.902487 1.773788 38 H 8.734736 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332202 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160431 4.656749 6.460749 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816758 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728045 5.461433 5.941634 44 H 10.988775 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864846 5.947514 7.128825 6.743557 46 H 4.604688 5.593550 4.493792 6.030748 3.873509 47 H 2.681454 8.978770 7.732676 9.162542 8.243660 48 H 2.681888 8.068778 6.699134 8.357989 6.136589 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737901 43 H 6.825423 5.583467 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699606 4.735682 7.230593 45 H 8.036334 6.761515 7.502164 9.376742 11.223377 46 H 5.574405 4.970688 4.392900 6.073567 9.528898 47 H 9.776808 8.567559 8.855652 10.818034 13.326404 48 H 7.894954 7.254265 6.452395 8.137893 11.955063 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685637 0.000000 44 H 5.904998 4.173174 9.360453 0.000000 45 H 11.717494 9.243591 2.261378 10.099038 0.000000 46 H 8.541892 7.991284 4.803784 7.415925 4.302299 47 H 13.269025 11.115792 4.711870 11.241895 2.453859 48 H 10.584787 10.119096 6.354712 8.923408 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375426445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3460 3165. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2408 957. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000639 -0.000002668 -0.000001930 2 9 0.000000408 -0.000002379 -0.000000534 3 9 -0.000000055 0.000000569 -0.000000097 4 8 -0.000000247 0.000001265 0.000000516 5 7 -0.000000075 -0.000001041 0.000002465 6 7 0.000000160 -0.000000058 -0.000001272 7 7 -0.000000514 0.000000135 0.000003476 8 7 -0.000000466 -0.000001109 0.000004636 9 7 -0.000000390 0.000002909 -0.000000046 10 6 -0.000000002 -0.000000041 0.000000121 11 6 0.000000229 -0.000000400 -0.000001493 12 6 -0.000000012 -0.000001217 0.000001168 13 6 0.000000019 0.000000103 0.000000006 14 6 0.000000191 0.000000880 -0.000002527 15 6 0.000000287 -0.000000897 -0.000001458 16 6 0.000000156 -0.000001036 -0.000000368 17 6 -0.000000264 0.000001419 0.000000314 18 6 0.000000245 -0.000000838 -0.000001261 19 6 0.000000129 -0.000000930 -0.000000372 20 6 -0.000000248 0.000001598 0.000000316 21 6 -0.000000114 -0.000001995 0.000003469 22 6 0.000000498 -0.000002240 -0.000001721 23 6 -0.000000011 0.000000437 -0.000000085 24 6 0.000000110 -0.000000028 -0.000001090 25 6 -0.000000520 -0.000000040 0.000004569 26 6 0.000000328 -0.000000691 -0.000001244 27 6 -0.000000112 0.000001441 -0.000000676 28 6 0.000000130 0.000000071 -0.000001062 29 6 -0.000000208 0.000002188 -0.000000333 30 6 -0.000000122 0.000001500 -0.000000525 31 6 -0.000000289 0.000002273 -0.000000267 32 1 0.000000401 -0.000001328 -0.000001848 33 1 0.000000004 -0.000001326 0.000001256 34 1 0.000000214 -0.000002345 0.000000828 35 1 0.000000032 0.000001806 -0.000002189 36 1 0.000000153 0.000001208 -0.000002567 37 1 0.000000371 0.000000577 -0.000003616 38 1 -0.000000356 0.000001295 0.000001564 39 1 -0.000000386 0.000002333 0.000000581 40 1 0.000000324 -0.000001847 -0.000000615 41 1 -0.000000407 0.000002638 0.000000515 42 1 -0.000000025 -0.000002956 0.000003174 43 1 0.000000622 -0.000003034 -0.000001913 44 1 -0.000000783 0.000000856 0.000005387 45 1 0.000000433 -0.000001818 -0.000001637 46 1 -0.000000212 0.000001941 -0.000000460 47 1 0.000000188 -0.000000481 -0.000001170 48 1 -0.000000451 0.000003300 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005387 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000026 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= 2.64D-11 DEPred=-1.94D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.09544305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496461D-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 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 -0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79575 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12175 -0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 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0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.404886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785097 2.573019 2 9 0 -3.575947 -1.125948 1.748584 3 9 0 -7.051384 -1.125030 -1.411090 4 8 0 -0.882147 0.266434 -1.285299 5 7 0 -2.115590 2.064145 0.705491 6 7 0 1.549895 -1.023392 0.242611 7 7 0 -1.794343 2.768364 -0.416009 8 7 0 -3.442148 3.817353 0.726044 9 7 0 8.661452 1.011317 -1.651985 10 6 0 -1.571929 -0.220249 -0.149366 11 6 0 -0.893978 -1.578997 0.258537 12 6 0 -1.436426 0.809749 1.008312 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817068 -2.549941 -0.934173 15 6 0 0.478253 -1.405636 0.870549 16 6 0 -3.986882 -0.904010 0.469163 17 6 0 -3.548263 -0.266492 -1.777162 18 6 0 2.663828 -0.995032 1.065037 19 6 0 -5.327198 -1.132320 0.191431 20 6 0 -4.886032 -0.481848 -2.108334 21 6 0 -3.098637 2.706287 1.366344 22 6 0 2.423532 -1.376950 2.363750 23 6 0 -5.753534 -0.911341 -1.112617 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620977 3.804829 -0.356653 26 6 0 5.141471 -0.594474 1.261475 27 6 0 4.024915 -0.131204 -0.833870 28 6 0 6.350356 -0.188792 0.714236 29 6 0 5.229240 0.276415 -1.392255 30 6 0 6.403531 0.251207 -0.620689 31 6 0 7.648659 0.670284 -1.189755 32 1 0 -1.535274 -2.019413 1.026519 33 1 0 -0.376974 1.023146 1.163580 34 1 0 -1.864330 0.423990 1.932566 35 1 0 -0.165981 -2.147816 -1.711258 36 1 0 -1.809390 -2.719938 -1.358763 37 1 0 -0.415366 -3.512147 -0.605485 38 1 0 -1.066905 1.224720 -1.353730 39 1 0 -2.850956 0.060740 -2.538580 40 1 0 -6.007420 -1.468679 0.964110 41 1 0 -5.253116 -0.322718 -3.115601 42 1 0 -3.519733 2.338882 2.291375 43 1 0 3.112717 -1.438318 3.192796 44 1 0 -2.623613 4.572571 -1.117874 45 1 0 5.124529 -0.935541 2.290753 46 1 0 3.116989 -0.112094 -1.424284 47 1 0 7.255041 -0.211843 1.311668 48 1 0 5.267163 0.615185 -2.421811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463830 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155653 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343475 8.759398 3.148490 4.814865 7 N 6.016606 4.798462 6.617038 2.801325 1.362676 8 N 7.243455 5.049724 6.482367 4.817482 2.198617 9 N 9.385264 12.879662 15.859232 9.579644 11.082002 10 C 3.912037 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101363 6.395888 2.406074 3.868409 12 C 3.743191 2.978670 6.412849 2.421378 1.458243 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103213 6.412840 2.838925 5.066009 15 C 1.767061 4.157609 7.872741 3.048637 4.335280 16 C 5.267603 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278469 10.026637 4.437265 5.686007 19 C 6.570216 2.343426 2.353921 4.888326 4.560271 20 C 7.450218 4.123955 2.364018 4.155528 4.698409 21 C 6.043808 3.880716 6.165820 4.230475 1.347388 22 C 1.724365 6.036157 10.202300 5.190741 5.932503 23 C 7.535932 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657025 11.188019 5.226914 6.624419 25 C 7.160305 5.445783 6.711472 4.050451 2.100844 26 C 4.724800 8.747178 12.493591 6.596301 7.748697 27 C 4.999352 8.088986 11.135766 4.943800 6.700373 28 C 6.102536 10.023953 13.601477 7.517610 8.760596 29 C 6.319481 9.453191 12.360346 6.112331 7.844938 30 C 6.795676 10.348913 13.548192 7.315945 8.810274 31 C 8.223335 11.741042 14.810922 8.540894 10.043673 32 H 2.778626 2.341795 6.096665 3.316048 4.137061 33 H 3.341914 3.897981 7.469360 2.612436 2.077573 34 H 3.490575 2.316417 6.362785 3.368110 2.063723 35 H 4.398456 4.964130 6.967423 2.554005 5.232807 36 H 4.789700 3.913711 5.479504 3.127875 5.219421 37 H 3.803959 4.607045 7.098174 3.867520 5.975321 38 H 5.274528 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964490 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950939 3.507539 6.178956 4.903519 2.135913 43 H 2.456338 6.849931 11.162565 6.238465 6.766766 44 H 8.093219 6.449545 7.221759 4.647962 3.142443 45 H 4.454132 8.719432 12.727624 7.093169 7.995655 46 H 4.932210 7.475987 10.218710 4.019414 6.054077 47 H 6.799630 10.878272 14.591817 8.554930 9.662107 48 H 7.142310 9.930978 12.481847 6.263170 8.147671 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674198 12.650138 0.000000 10 C 3.247225 3.008716 4.535007 10.416175 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586756 2.448054 3.626056 10.444374 1.555466 13 C 4.697321 3.474568 4.468208 11.870329 1.542534 14 C 3.052489 5.432120 7.084476 10.150870 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367732 4.759621 12.967193 2.584977 17 C 5.535665 3.760229 4.791147 12.277035 2.560811 18 C 1.384932 6.019297 7.781832 6.883250 4.474003 19 C 6.878146 5.297678 5.323391 14.271499 3.879442 20 C 6.873236 4.794412 5.348050 13.637159 3.858662 21 C 6.064827 2.209483 1.327574 12.258993 3.632193 22 C 2.321093 6.534613 8.004316 7.793689 4.859776 23 C 7.428948 5.449833 5.575278 14.552640 4.346410 24 C 2.463842 6.714884 8.607155 5.409099 5.579325 25 C 6.408354 1.327067 1.358938 11.695075 4.164699 26 C 3.757855 7.888481 9.665889 4.843251 6.870244 27 C 2.842629 6.515049 8.589614 4.844805 5.639250 28 C 4.895244 8.738326 10.580287 3.518583 7.969278 29 C 4.230824 7.516222 9.603042 3.519604 6.931620 30 C 5.091923 8.578060 10.557864 2.596063 8.003273 31 C 6.489617 9.704169 11.686758 1.164350 9.321732 32 H 3.335391 5.007076 6.147706 10.969636 2.149660 33 H 2.957925 2.747694 4.170650 9.466820 2.167435 34 H 4.075266 3.319155 3.931936 11.134902 2.198860 35 H 2.833048 5.338358 7.228897 9.375884 2.851616 36 H 4.089923 5.568705 7.053262 11.119657 2.787020 37 H 3.282593 6.432907 8.040893 10.195367 3.518846 38 H 3.801310 1.947132 4.085216 9.735267 1.947685 39 H 5.317692 3.599023 5.011928 11.585559 2.724556 40 H 7.604726 6.132478 5.880429 15.105302 4.740463 41 H 7.619022 5.367094 5.931107 14.054786 4.728656 42 H 6.418991 3.239036 2.154567 12.872210 4.037364 43 H 3.364248 7.402626 8.756323 7.762800 5.882146 44 H 7.112235 2.106055 2.154156 11.845695 5.001516 45 H 4.120754 8.301582 9.921002 5.643160 7.162986 46 H 2.462679 5.782287 7.942717 5.661710 4.860356 47 H 5.860904 9.682864 11.445839 3.501049 8.947072 48 H 4.858206 7.650117 9.798723 3.502963 7.255007 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480239 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859826 5.851425 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638765 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204377 6.558388 24 C 4.961558 5.591966 7.085294 5.364140 3.597617 25 C 5.687404 3.498113 4.296535 6.631042 6.185483 26 C 6.196920 6.730874 8.383480 6.644465 4.749358 27 C 5.242611 5.839972 7.099691 5.413424 4.136186 28 C 7.390582 7.856051 9.488040 7.724263 5.998894 29 C 6.607683 7.104807 8.370356 6.689991 5.524623 30 C 7.574717 8.026864 9.489833 7.751242 6.330706 31 C 8.951730 9.348247 10.790280 9.061109 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426518 2.755106 3.806115 3.775408 39 H 3.787132 3.891318 2.134659 3.677835 4.985584 40 H 5.163070 5.107561 3.433475 5.631373 6.486655 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971679 6.450516 5.658980 43 H 4.968226 5.524534 7.246713 5.806100 3.512022 44 H 6.536661 4.482065 5.098841 7.350342 7.022418 45 H 6.384855 6.909184 8.651815 6.950469 4.881173 46 H 4.590376 5.244131 6.256773 4.654043 3.728597 47 H 8.329749 8.756556 10.470769 8.698820 6.895258 48 H 7.068123 7.532709 8.616765 7.017760 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824677 4.349851 6.855403 4.591493 5.043052 22 C 6.701234 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850345 1.474339 9.307501 9.221416 25 C 4.972005 4.410596 7.279357 5.656808 5.155043 26 C 9.167900 9.211533 2.517488 10.536949 10.579183 27 C 8.153773 7.632897 2.490905 9.461263 9.008451 28 C 10.364848 10.207632 3.789930 11.727269 11.589184 29 C 9.476032 8.802696 3.773090 10.767126 10.168897 30 C 10.511089 10.032130 4.287209 11.839920 11.410727 31 C 11.858171 11.251384 5.718907 13.173076 12.621001 32 H 2.750481 3.871108 4.322418 3.982837 4.839317 33 H 4.150611 4.513114 3.650922 5.485966 5.770791 34 H 2.900061 4.132127 4.823945 4.176734 5.126412 35 H 4.571715 3.870860 4.128504 5.593713 5.021156 36 H 3.373482 3.036138 5.372131 4.159159 3.877709 37 H 4.551151 4.660702 4.313693 5.515864 5.606079 38 H 4.047307 2.925772 4.969518 5.108156 4.250592 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749004 4.831333 7.131292 4.441389 5.401920 43 H 7.622857 8.392991 2.219315 8.962923 9.643485 44 H 5.862604 4.970530 7.982502 6.447437 5.625541 45 H 9.291770 9.602753 2.749721 10.662293 10.943909 46 H 7.394407 6.676372 2.679861 8.657696 8.040708 47 H 11.294678 11.236335 4.664060 12.665503 12.616457 48 H 9.813411 8.882829 4.639856 11.050941 10.217099 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829239 2.544865 9.850675 0.000000 25 C 2.098493 7.726481 5.711975 7.948385 0.000000 26 C 8.877240 3.035534 11.155171 1.407115 9.067954 27 C 7.977298 3.786962 9.813480 1.406565 7.738732 28 C 9.904049 4.421827 12.262284 2.431996 9.878291 29 C 9.103169 4.971236 11.050353 2.432367 8.668800 30 C 10.013337 5.234325 12.222428 2.813037 9.702561 31 C 11.233135 6.642327 13.495416 4.244750 10.769626 32 H 4.989171 4.227658 4.857720 5.705385 6.083889 33 H 3.206482 3.878622 6.150667 4.666773 3.883867 34 H 2.655749 4.670660 5.116850 6.078350 4.152483 35 H 6.452474 4.889325 5.753955 4.937972 6.579965 36 H 6.207438 5.794684 4.346019 6.429293 6.650976 37 H 7.053862 4.629769 5.959649 5.384820 7.646226 38 H 3.704292 5.724640 5.156101 5.649559 3.172738 39 H 4.723208 7.343025 3.376873 7.483329 4.339573 40 H 5.104229 8.546834 2.165152 10.016718 6.404866 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009640 5.209701 8.222032 3.157343 43 H 7.687301 1.079842 9.870394 2.952232 8.541921 44 H 3.143247 8.543546 6.314248 8.509133 1.081153 45 H 9.040902 2.737801 11.398060 2.167582 9.459003 46 H 7.373255 4.053386 8.911908 2.150086 7.028967 47 H 10.757190 5.080141 13.251018 3.414197 10.791324 48 H 9.418568 5.912396 11.202679 3.414756 8.755653 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751479 4.969805 6.850378 6.206411 7.053705 34 H 7.111180 6.530285 8.327118 7.835494 8.654854 35 H 6.278459 4.732879 7.223810 5.923434 7.078357 36 H 7.726430 6.404388 8.791216 7.649940 8.764961 37 H 6.548037 5.585609 7.652538 6.843522 7.788480 38 H 6.978015 5.294848 7.828810 6.367277 7.569181 39 H 8.874041 7.086641 9.762541 8.163954 9.453048 40 H 11.187065 10.279559 12.426390 11.612939 12.629383 41 H 11.281848 9.556403 12.219908 10.639957 11.934463 42 H 9.202267 8.531717 10.309955 9.714291 10.550341 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625808 8.149176 10.322757 8.955420 10.020514 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258467 0.000000 34 H 10.015314 2.626674 1.778357 0.000000 35 H 8.323595 3.063800 4.285348 4.772424 0.000000 36 H 10.048725 2.501089 4.735474 4.551939 1.775492 37 H 9.102889 2.479090 4.868259 4.902487 1.773788 38 H 8.734721 4.050845 2.617917 3.475169 3.509058 39 H 10.603432 4.332203 4.555524 4.593096 3.573692 40 H 13.989381 4.506361 6.160430 4.656748 6.460746 41 H 13.082459 5.818787 6.625670 6.125801 5.584095 42 H 11.816745 4.953047 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728050 5.461443 5.941631 44 H 10.988747 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864841 5.947563 7.128869 6.743530 46 H 4.604688 5.593554 4.493728 6.030702 3.873552 47 H 2.681454 8.978768 7.732709 9.162572 8.243642 48 H 2.681888 8.068781 6.699085 8.357951 6.136620 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958311 6.157147 6.085678 4.956938 0.000000 41 H 4.548889 6.314821 4.798241 2.500074 4.304213 42 H 6.468419 7.229346 4.532606 5.381976 4.737905 43 H 6.825422 5.583464 6.725467 8.406023 9.388549 44 H 7.341776 8.396521 3.699605 4.735685 7.230596 45 H 8.036310 6.761474 7.502189 9.376747 11.223392 46 H 5.574438 4.970746 4.392838 6.073540 9.528882 47 H 9.776792 8.567533 8.855668 10.818035 13.326415 48 H 7.894981 7.254312 6.452344 8.137868 11.955048 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685648 0.000000 44 H 5.905003 4.173174 9.360456 0.000000 45 H 11.717497 9.243653 2.261384 10.099096 0.000000 46 H 8.541872 7.991213 4.803780 7.415827 4.302299 47 H 13.269024 11.115835 4.711872 11.241935 2.453860 48 H 10.584766 10.119031 6.354708 8.923312 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376587383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1319 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000617 -0.000002830 -0.000001970 2 9 0.000000408 -0.000002351 -0.000000679 3 9 -0.000000063 0.000000568 -0.000000110 4 8 -0.000000258 0.000001238 0.000000550 5 7 -0.000000395 -0.000001028 0.000002643 6 7 0.000000213 -0.000000173 -0.000001267 7 7 -0.000000282 0.000000383 0.000003490 8 7 -0.000000434 -0.000001389 0.000004866 9 7 -0.000000334 0.000002922 -0.000000086 10 6 -0.000000026 -0.000000086 -0.000000061 11 6 0.000000268 -0.000000462 -0.000001479 12 6 -0.000000024 -0.000001402 0.000001186 13 6 -0.000000038 0.000000077 0.000000194 14 6 0.000000187 0.000000927 -0.000002466 15 6 0.000000175 -0.000000725 -0.000001391 16 6 0.000000248 -0.000001016 -0.000000325 17 6 -0.000000136 0.000001436 0.000000369 18 6 0.000000353 -0.000000803 -0.000001440 19 6 0.000000233 -0.000000930 -0.000000322 20 6 -0.000000216 0.000001636 0.000000201 21 6 -0.000000148 -0.000001810 0.000003565 22 6 0.000000484 -0.000002110 -0.000001743 23 6 -0.000000177 0.000000380 0.000000016 24 6 0.000000161 -0.000000040 -0.000001048 25 6 -0.000000584 -0.000000035 0.000004273 26 6 0.000000114 -0.000000700 -0.000001300 27 6 -0.000000086 0.000001381 -0.000000521 28 6 0.000000140 0.000000079 -0.000001042 29 6 -0.000000250 0.000002181 -0.000000391 30 6 -0.000000122 0.000001511 -0.000000572 31 6 -0.000000329 0.000002259 -0.000000206 32 1 0.000000376 -0.000001319 -0.000001855 33 1 0.000000047 -0.000001320 0.000001240 34 1 0.000000216 -0.000002315 0.000000832 35 1 0.000000033 0.000001788 -0.000002201 36 1 0.000000175 0.000001199 -0.000002567 37 1 0.000000384 0.000000580 -0.000003633 38 1 -0.000000386 0.000001291 0.000001540 39 1 -0.000000400 0.000002352 0.000000536 40 1 0.000000314 -0.000001843 -0.000000634 41 1 -0.000000409 0.000002647 0.000000480 42 1 0.000000081 -0.000002923 0.000003023 43 1 0.000000628 -0.000003046 -0.000001839 44 1 -0.000000783 0.000000858 0.000005394 45 1 0.000000456 -0.000001777 -0.000001644 46 1 -0.000000206 0.000001925 -0.000000478 47 1 0.000000208 -0.000000459 -0.000001155 48 1 -0.000000432 0.000003276 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005394 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000043 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= 2.50D-11 DEPred=-8.40D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.54568635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.074337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785098 2.573008 2 9 0 -3.575938 -1.125956 1.748581 3 9 0 -7.051388 -1.125028 -1.411079 4 8 0 -0.882152 0.266445 -1.285304 5 7 0 -2.115592 2.064144 0.705501 6 7 0 1.549897 -1.023392 0.242603 7 7 0 -1.794349 2.768371 -0.415995 8 7 0 -3.442159 3.817344 0.726065 9 7 0 8.661464 1.011294 -1.651980 10 6 0 -1.571930 -0.220244 -0.149372 11 6 0 -0.893977 -1.578995 0.258523 12 6 0 -1.436424 0.809747 1.008312 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817063 -2.549930 -0.934195 15 6 0 0.478253 -1.405635 0.870538 16 6 0 -3.986879 -0.904012 0.469163 17 6 0 -3.548269 -0.266481 -1.777160 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327196 -1.132323 0.191436 20 6 0 -4.886040 -0.481838 -2.108328 21 6 0 -3.098641 2.706277 1.366359 22 6 0 2.423528 -1.376948 2.363745 23 6 0 -5.753537 -0.911338 -1.112610 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620990 3.804830 -0.356634 26 6 0 5.141461 -0.594423 1.261494 27 6 0 4.024932 -0.131258 -0.833888 28 6 0 6.350349 -0.188747 0.714256 29 6 0 5.229259 0.276355 -1.392272 30 6 0 6.403539 0.251195 -0.620686 31 6 0 7.648669 0.670266 -1.189750 32 1 0 -1.535273 -2.019417 1.026500 33 1 0 -0.376972 1.023145 1.163575 34 1 0 -1.864322 0.423982 1.932566 35 1 0 -0.165976 -2.147798 -1.711276 36 1 0 -1.809385 -2.719927 -1.358786 37 1 0 -0.415358 -3.512137 -0.605513 38 1 0 -1.066914 1.224730 -1.353731 39 1 0 -2.850966 0.060756 -2.538580 40 1 0 -6.007414 -1.468688 0.964115 41 1 0 -5.253128 -0.322703 -3.115593 42 1 0 -3.519733 2.338865 2.291390 43 1 0 3.112709 -1.438319 3.192793 44 1 0 -2.623632 4.572576 -1.117850 45 1 0 5.124508 -0.935442 2.290787 46 1 0 3.117015 -0.112187 -1.424317 47 1 0 7.255025 -0.211758 1.311704 48 1 0 5.267193 0.615081 -2.421841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463815 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668649 4.289490 6.325464 0.000000 5 N 5.155643 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148499 4.814869 7 N 6.016600 4.798461 6.617039 2.801327 1.362676 8 N 7.243445 5.049718 6.482358 4.817481 2.198617 9 N 9.385265 12.879661 15.859245 9.579659 11.082019 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743182 2.978669 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157601 7.872739 3.048641 4.335278 16 C 5.267591 1.361998 3.602135 3.753325 3.516748 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278460 10.026637 4.437272 5.686006 19 C 6.570204 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698408 21 C 6.043796 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036142 10.202293 5.190744 5.932494 23 C 7.535923 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657019 11.188023 5.226924 6.624423 25 C 7.160299 5.445779 6.711466 4.050451 2.100844 26 C 4.724799 8.747161 12.493588 6.596301 7.748672 27 C 4.999353 8.088992 11.135780 4.943826 6.700413 28 C 6.102536 10.023939 13.601479 7.517613 8.760579 29 C 6.319481 9.453197 12.360362 6.112356 7.844978 30 C 6.795677 10.348910 13.548202 7.315958 8.810286 31 C 8.223336 11.741040 14.810934 8.540908 10.043688 32 H 2.778626 2.341792 6.096659 3.316048 4.137062 33 H 3.341909 3.897981 7.469359 2.612434 2.077573 34 H 3.490560 2.316417 6.362786 3.368110 2.063723 35 H 4.398460 4.964132 6.967430 2.554003 5.232807 36 H 4.789702 3.913717 5.479511 3.127872 5.219423 37 H 3.803964 4.607047 7.098178 3.867518 5.975321 38 H 5.274529 4.630904 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964476 2.577775 2.617161 5.859939 5.262515 41 H 8.406660 5.207530 2.604387 4.775194 5.490167 42 H 5.950923 3.507533 6.178949 4.903518 2.135913 43 H 2.456337 6.849914 11.162556 6.238469 6.766757 44 H 8.093214 6.449542 7.221752 4.647963 3.142443 45 H 4.454132 8.719407 12.727616 7.093161 7.995605 46 H 4.932211 7.476003 10.218730 4.019456 6.054148 47 H 6.799630 10.878253 14.591815 8.554927 9.662074 48 H 7.142311 9.930992 12.481870 6.263203 8.147734 6 7 8 9 10 6 N 0.000000 7 N 5.098549 0.000000 8 N 6.970444 2.262725 0.000000 9 N 7.635691 10.674222 12.650167 0.000000 10 C 3.247229 3.008717 4.535005 10.416183 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586757 2.448054 3.626055 10.444382 1.555467 13 C 4.697324 3.474569 4.468202 11.870338 1.542534 14 C 3.052486 5.432121 7.084474 10.150863 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542695 4.367732 4.759614 12.967198 2.584976 17 C 5.535671 3.760231 4.791141 12.277051 2.560811 18 C 1.384932 6.019300 7.781833 6.883251 4.474004 19 C 6.878146 5.297678 5.323383 14.271506 3.879441 20 C 6.873241 4.794414 5.348041 13.637176 3.858662 21 C 6.064830 2.209483 1.327574 12.259013 3.632191 22 C 2.321093 6.534608 8.004308 7.793689 4.859773 23 C 7.428951 5.449835 5.575269 14.552653 4.346410 24 C 2.463842 6.714893 8.607163 5.409099 5.579329 25 C 6.408363 1.327067 1.358938 11.695108 4.164698 26 C 3.757856 7.888461 9.665863 4.843251 6.870237 27 C 2.842627 6.515099 8.589666 4.844805 5.639268 28 C 4.895245 8.738313 10.580270 3.518583 7.969275 29 C 4.230823 7.516272 9.603097 3.519604 6.931637 30 C 5.091923 8.578079 10.557885 2.596063 8.003280 31 C 6.489617 9.704192 11.686784 1.164350 9.321740 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957926 2.747693 4.170652 9.466827 2.167434 34 H 4.075262 3.319155 3.931936 11.134904 2.198860 35 H 2.833047 5.338359 7.228896 9.375878 2.851616 36 H 4.089921 5.568707 7.053260 11.119652 2.787020 37 H 3.282587 6.432909 8.040891 10.195353 3.518846 38 H 3.801320 1.947136 4.085216 9.735289 1.947684 39 H 5.317702 3.599025 5.011923 11.585579 2.724557 40 H 7.604724 6.132478 5.880420 15.105306 4.740463 41 H 7.619029 5.367096 5.931099 14.054807 4.728656 42 H 6.418991 3.239036 2.154567 12.872224 4.037362 43 H 3.364248 7.402622 8.756314 7.762803 5.882143 44 H 7.112245 2.106055 2.154156 11.845734 5.001516 45 H 4.120757 8.301535 9.920944 5.643160 7.162972 46 H 2.462676 5.782372 7.942803 5.661710 4.860387 47 H 5.860905 9.682834 11.445802 3.501050 8.947063 48 H 4.858204 7.650193 9.798807 3.502963 7.255032 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837472 4.511112 17 C 3.593322 3.657460 1.400549 3.658444 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859830 5.851420 20 C 4.768889 4.825090 2.447648 4.712978 6.205053 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638756 6.242206 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591965 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196921 6.730851 8.383475 6.644476 4.749359 27 C 5.242610 5.840000 7.099707 5.413404 4.136185 28 C 7.390584 7.856035 9.488038 7.724271 5.998895 29 C 6.607682 7.104833 8.370372 6.689973 5.524623 30 C 7.574717 8.026869 9.489840 7.751238 6.330706 31 C 8.951730 9.348254 10.790289 9.061104 7.743966 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156432 35 H 2.175691 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677838 4.985588 40 H 5.163068 5.107560 3.433475 5.631377 6.486649 41 H 5.653771 5.732039 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658974 43 H 4.968225 5.524524 7.246707 5.806101 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022420 45 H 6.384858 6.909143 8.651803 6.950493 4.881175 46 H 4.590373 5.244182 6.256799 4.654007 3.728596 47 H 8.329751 8.756529 10.470762 8.698834 6.895259 48 H 7.068121 7.532750 8.616788 7.017732 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349847 6.855401 4.591488 5.043047 22 C 6.701225 7.351366 1.374866 8.053104 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850353 1.474339 9.307500 9.221423 25 C 4.972000 4.410592 7.279361 5.656802 5.155037 26 C 9.167890 9.211535 2.517488 10.536941 10.579184 27 C 8.153784 7.632917 2.490905 9.461274 9.008469 28 C 10.364842 10.207636 3.789930 11.727264 11.589189 29 C 9.476044 8.802717 3.773090 10.767138 10.168917 30 C 10.511092 10.032144 4.287210 11.839924 11.410741 31 C 11.858175 11.251399 5.718908 13.173082 12.621017 32 H 2.750477 3.871104 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650918 5.485966 5.770791 34 H 2.900063 4.132129 4.823936 4.176735 5.126414 35 H 4.571719 3.870866 4.128505 5.593719 5.021163 36 H 3.373489 3.036141 5.372131 4.159167 3.877714 37 H 4.551154 4.660705 4.313691 5.515868 5.606083 38 H 4.047306 2.925770 4.969526 5.108155 4.250591 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748998 4.831329 7.131285 4.441382 5.401914 43 H 7.622846 8.392989 2.219315 8.962911 9.643481 44 H 5.862600 4.970526 7.982509 6.447431 5.625535 45 H 9.291753 9.602748 2.749722 10.662277 10.943904 46 H 7.394427 6.676400 2.679860 8.657715 8.040734 47 H 11.294666 11.236336 4.664059 12.665493 12.616458 48 H 9.813429 8.882857 4.639856 11.050960 10.217126 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829241 2.544865 9.850679 0.000000 25 C 2.098493 7.726477 5.711969 7.948396 0.000000 26 C 8.877212 3.035533 11.155168 1.407115 9.067933 27 C 7.977341 3.786963 9.813494 1.406565 7.738788 28 C 9.904030 4.421827 12.262285 2.431996 9.878279 29 C 9.103213 4.971237 11.050369 2.432367 8.668859 30 C 10.013351 5.234326 12.222437 2.813037 9.702586 31 C 11.233152 6.642328 13.495427 4.244750 10.769656 32 H 4.989169 4.227658 4.857714 5.705385 6.083888 33 H 3.206484 3.878614 6.150667 4.666771 3.883868 34 H 2.655749 4.670645 5.116852 6.078343 4.152483 35 H 6.452473 4.889329 5.753961 4.937972 6.579965 36 H 6.207439 5.794685 4.346026 6.429292 6.650975 37 H 7.053861 4.629773 5.959653 5.384815 7.646225 38 H 3.704293 5.724643 5.156100 5.649571 3.172739 39 H 4.723206 7.343028 3.376873 7.483341 4.339570 40 H 5.104223 8.546822 2.165152 10.016715 6.404860 41 H 5.822751 9.490291 2.146821 9.898800 5.619300 42 H 1.080736 7.009625 5.209694 8.222030 3.157344 43 H 7.687288 1.079842 9.870386 2.952233 8.541917 44 H 3.143247 8.543545 6.314242 8.509147 1.081153 45 H 9.040844 2.737799 11.398051 2.167582 9.458952 46 H 7.373329 4.053388 8.911930 2.150086 7.029059 47 H 10.757151 5.080140 13.251015 3.414197 10.791293 48 H 9.418638 5.912398 11.202702 3.414756 8.755742 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419835 33 H 5.751453 4.969835 6.850358 6.206439 7.053709 34 H 7.111152 6.530304 8.327096 7.835512 8.654853 35 H 6.278473 4.732859 7.223820 5.923416 7.078353 36 H 7.726441 6.404371 8.791224 7.649924 8.764957 37 H 6.548053 5.585576 7.652548 6.843490 7.788469 38 H 6.978010 5.294887 7.828810 6.367315 7.569200 39 H 8.874047 7.086665 9.762550 8.163979 9.453066 40 H 11.187054 10.279567 12.426382 11.612948 12.629384 41 H 11.281852 9.556423 12.219916 10.639979 11.934479 42 H 9.202235 8.531754 10.309931 9.714328 10.550349 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625789 8.149238 10.322748 8.955486 10.020544 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370996 3.258471 0.000000 34 H 10.015314 2.626677 1.778357 0.000000 35 H 8.323591 3.063800 4.285344 4.772423 0.000000 36 H 10.048720 2.501088 4.735473 4.551943 1.775492 37 H 9.102876 2.479090 4.868257 4.902487 1.773788 38 H 8.734741 4.050846 2.617916 3.475170 3.509056 39 H 10.603452 4.332201 4.555523 4.593098 3.573698 40 H 13.989384 4.506356 6.160430 4.656749 6.460751 41 H 13.082478 5.818782 6.625669 6.125802 5.584102 42 H 11.816757 4.953044 3.588876 2.556543 6.884705 43 H 6.650395 5.160837 4.728044 5.461426 5.941635 44 H 10.988783 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864845 5.947516 7.128822 6.743556 46 H 4.604688 5.593550 4.493785 6.030743 3.873511 47 H 2.681454 8.978769 7.732677 9.162539 8.243659 48 H 2.681888 8.068778 6.699129 8.357984 6.136590 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958319 6.157151 6.085677 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381973 4.737898 43 H 6.825423 5.583467 6.725470 8.406026 9.388534 44 H 7.341775 8.396520 3.699606 4.735681 7.230590 45 H 8.036332 6.761510 7.502170 9.376747 11.223373 46 H 5.574407 4.970689 4.392902 6.073573 9.528898 47 H 9.776807 8.567554 8.855659 10.818041 13.326402 48 H 7.894956 7.254265 6.452398 8.137900 11.955065 41 42 43 44 45 41 H 0.000000 42 H 6.270890 0.000000 43 H 10.536962 7.685631 0.000000 44 H 5.904997 4.173174 9.360454 0.000000 45 H 11.717497 9.243592 2.261379 10.099047 0.000000 46 H 8.541898 7.991279 4.803784 7.415925 4.302299 47 H 13.269030 11.115793 4.711871 11.241905 2.453859 48 H 10.584795 10.119093 6.354712 8.923411 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691313 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376350591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3280 565. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000575 -0.000002536 -0.000001917 2 9 0.000000361 -0.000002388 -0.000000514 3 9 -0.000000055 0.000000575 -0.000000092 4 8 -0.000000192 0.000001252 0.000000496 5 7 0.000000068 -0.000001118 0.000002606 6 7 0.000000088 0.000000039 -0.000001176 7 7 -0.000000621 0.000000022 0.000003220 8 7 -0.000000374 -0.000001108 0.000004497 9 7 -0.000000425 0.000002903 -0.000000015 10 6 0.000000014 -0.000000047 0.000000229 11 6 0.000000212 -0.000000357 -0.000001450 12 6 0.000000081 -0.000001182 0.000001176 13 6 0.000000001 0.000000113 -0.000000134 14 6 0.000000198 0.000000845 -0.000002572 15 6 0.000000406 -0.000001054 -0.000001562 16 6 0.000000097 -0.000001078 -0.000000299 17 6 -0.000000313 0.000001420 0.000000284 18 6 0.000000200 -0.000000817 -0.000001261 19 6 0.000000112 -0.000000920 -0.000000382 20 6 -0.000000278 0.000001577 0.000000359 21 6 -0.000000199 -0.000001953 0.000003323 22 6 0.000000551 -0.000002347 -0.000001714 23 6 0.000000061 0.000000455 -0.000000133 24 6 0.000000110 -0.000000024 -0.000001113 25 6 -0.000000569 0.000000118 0.000004852 26 6 0.000000390 -0.000000680 -0.000001252 27 6 -0.000000133 0.000001462 -0.000000725 28 6 0.000000098 0.000000045 -0.000001014 29 6 -0.000000236 0.000002171 -0.000000293 30 6 -0.000000121 0.000001495 -0.000000514 31 6 -0.000000237 0.000002290 -0.000000325 32 1 0.000000436 -0.000001317 -0.000001856 33 1 -0.000000001 -0.000001311 0.000001265 34 1 0.000000207 -0.000002354 0.000000808 35 1 0.000000029 0.000001822 -0.000002179 36 1 0.000000135 0.000001215 -0.000002571 37 1 0.000000355 0.000000581 -0.000003607 38 1 -0.000000355 0.000001316 0.000001592 39 1 -0.000000367 0.000002329 0.000000607 40 1 0.000000325 -0.000001850 -0.000000610 41 1 -0.000000417 0.000002636 0.000000527 42 1 -0.000000065 -0.000002973 0.000003225 43 1 0.000000646 -0.000003028 -0.000001935 44 1 -0.000000772 0.000000812 0.000005409 45 1 0.000000425 -0.000001821 -0.000001625 46 1 -0.000000196 0.000001938 -0.000000451 47 1 0.000000193 -0.000000470 -0.000001176 48 1 -0.000000448 0.000003304 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005409 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000045 Search for a local minimum. Step number 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= 7.28D-12 DEPred=-9.07D-12 R=-8.02D-01 Trust test=-8.02D-01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.98658463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00001 -0.00001 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-1.210879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785101 2.573020 2 9 0 -3.575948 -1.125945 1.748585 3 9 0 -7.051385 -1.125029 -1.411089 4 8 0 -0.882146 0.266430 -1.285300 5 7 0 -2.115587 2.064145 0.705488 6 7 0 1.549894 -1.023393 0.242613 7 7 0 -1.794340 2.768362 -0.416013 8 7 0 -3.442143 3.817355 0.726039 9 7 0 8.661448 1.011326 -1.651983 10 6 0 -1.571929 -0.220251 -0.149366 11 6 0 -0.893979 -1.578999 0.258539 12 6 0 -1.436425 0.809749 1.008311 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817070 -2.549944 -0.934171 15 6 0 0.478253 -1.405638 0.870550 16 6 0 -3.986882 -0.904009 0.469164 17 6 0 -3.548262 -0.266494 -1.777162 18 6 0 2.663828 -0.995034 1.065038 19 6 0 -5.327199 -1.132318 0.191433 20 6 0 -4.886032 -0.481850 -2.108334 21 6 0 -3.098633 2.706289 1.366340 22 6 0 2.423533 -1.376953 2.363750 23 6 0 -5.753534 -0.911340 -1.112616 24 6 0 3.958283 -0.571921 0.500205 25 6 0 -2.620972 3.804828 -0.356658 26 6 0 5.141471 -0.594483 1.261472 27 6 0 4.024911 -0.131193 -0.833866 28 6 0 6.350356 -0.188799 0.714233 29 6 0 5.229236 0.276428 -1.392251 30 6 0 6.403529 0.251211 -0.620688 31 6 0 7.648656 0.670291 -1.189754 32 1 0 -1.535275 -2.019413 1.026521 33 1 0 -0.376973 1.023144 1.163578 34 1 0 -1.864329 0.423991 1.932565 35 1 0 -0.165982 -2.147821 -1.711255 36 1 0 -1.809392 -2.719941 -1.358760 37 1 0 -0.415368 -3.512150 -0.605481 38 1 0 -1.066904 1.224716 -1.353732 39 1 0 -2.850955 0.060736 -2.538580 40 1 0 -6.007422 -1.468676 0.964112 41 1 0 -5.253116 -0.322721 -3.115601 42 1 0 -3.519730 2.338886 2.291372 43 1 0 3.112717 -1.438320 3.192796 44 1 0 -2.623607 4.572569 -1.117880 45 1 0 5.124532 -0.935558 2.290747 46 1 0 3.116984 -0.112077 -1.424277 47 1 0 7.255043 -0.211856 1.311663 48 1 0 5.267157 0.615206 -2.421804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463833 0.000000 3 F 8.794696 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155655 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343475 8.759398 3.148488 4.814862 7 N 6.016608 4.798463 6.617038 2.801325 1.362676 8 N 7.243458 5.049725 6.482369 4.817482 2.198617 9 N 9.385264 12.879661 15.859230 9.579641 11.081994 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743194 2.978671 6.412849 2.421378 1.458244 13 C 5.064399 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103214 6.412840 2.838924 5.066009 15 C 1.767061 4.157610 7.872742 3.048637 4.335279 16 C 5.267604 1.361998 3.602135 3.753326 3.516750 17 C 6.308920 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278470 10.026637 4.437264 5.686006 19 C 6.570218 2.343426 2.353921 4.888326 4.560272 20 C 7.450219 4.123955 2.364018 4.155527 4.698409 21 C 6.043811 3.880717 6.165822 4.230475 1.347388 22 C 1.724365 6.036158 10.202301 5.190741 5.932504 23 C 7.535933 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657025 11.188019 5.226913 6.624416 25 C 7.160308 5.445784 6.711473 4.050451 2.100845 26 C 4.724800 8.747179 12.493591 6.596301 7.748698 27 C 4.999352 8.088984 11.135764 4.943796 6.700362 28 C 6.102536 10.023954 13.601477 7.517610 8.760595 29 C 6.319480 9.453189 12.360343 6.112326 7.844927 30 C 6.795676 10.348912 13.548191 7.315942 8.810268 31 C 8.223335 11.741041 14.810920 8.540891 10.043665 32 H 2.778626 2.341796 6.096666 3.316048 4.137061 33 H 3.341916 3.897982 7.469360 2.612436 2.077573 34 H 3.490578 2.316418 6.362785 3.368110 2.063723 35 H 4.398455 4.964131 6.967423 2.554004 5.232807 36 H 4.789699 3.913712 5.479505 3.127874 5.219421 37 H 3.803957 4.607046 7.098174 3.867519 5.975321 38 H 5.274530 4.630905 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507869 2.342910 3.883090 40 H 6.964492 2.577775 2.617161 5.859939 5.262517 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950942 3.507540 6.178957 4.903519 2.135913 43 H 2.456338 6.849932 11.162566 6.238466 6.766767 44 H 8.093221 6.449546 7.221760 4.647962 3.142443 45 H 4.454132 8.719435 12.727625 7.093171 7.995661 46 H 4.932210 7.475983 10.218707 4.019406 6.054061 47 H 6.799630 10.878274 14.591818 8.554930 9.662109 48 H 7.142310 9.930975 12.481844 6.263163 8.147655 6 7 8 9 10 6 N 0.000000 7 N 5.098538 0.000000 8 N 6.970435 2.262725 0.000000 9 N 7.635691 10.674188 12.650126 0.000000 10 C 3.247223 3.008716 4.535008 10.416172 0.000000 11 C 2.506286 4.490570 5.986012 10.082959 1.572323 12 C 3.586753 2.448054 3.626056 10.444368 1.555466 13 C 4.697321 3.474568 4.468209 11.870326 1.542535 14 C 3.052490 5.432120 7.084476 10.150872 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759622 12.967191 2.584977 17 C 5.535664 3.760229 4.791148 12.277032 2.560811 18 C 1.384932 6.019295 7.781830 6.883250 4.474002 19 C 6.878146 5.297678 5.323393 14.271498 3.879442 20 C 6.873235 4.794412 5.348051 13.637157 3.858662 21 C 6.064824 2.209483 1.327574 12.258984 3.632193 22 C 2.321093 6.534613 8.004317 7.793688 4.859776 23 C 7.428948 5.449834 5.575280 14.552638 4.346410 24 C 2.463842 6.714880 8.607151 5.409098 5.579324 25 C 6.408351 1.327067 1.358937 11.695064 4.164700 26 C 3.757854 7.888482 9.665890 4.843251 6.870244 27 C 2.842629 6.515037 8.589600 4.844805 5.639246 28 C 4.895244 8.738325 10.580285 3.518583 7.969278 29 C 4.230824 7.516209 9.603027 3.519604 6.931616 30 C 5.091923 8.578053 10.557855 2.596063 8.003271 31 C 6.489617 9.704161 11.686748 1.164350 9.321730 32 H 3.335391 5.007076 6.147707 10.969637 2.149660 33 H 2.957922 2.747694 4.170650 9.466814 2.167435 34 H 4.075264 3.319156 3.931936 11.134897 2.198860 35 H 2.833049 5.338357 7.228897 9.375886 2.851616 36 H 4.089924 5.568705 7.053262 11.119660 2.787020 37 H 3.282595 6.432907 8.040893 10.195371 3.518846 38 H 3.801307 1.947132 4.085215 9.735262 1.947685 39 H 5.317691 3.599023 5.011928 11.585556 2.724556 40 H 7.604726 6.132478 5.880430 15.105300 4.740464 41 H 7.619021 5.367094 5.931108 14.054784 4.728656 42 H 6.418989 3.239036 2.154567 12.872201 4.037364 43 H 3.364248 7.402627 8.756324 7.762800 5.882147 44 H 7.112232 2.106055 2.154156 11.845682 5.001517 45 H 4.120753 8.301588 9.921009 5.643160 7.162988 46 H 2.462679 5.782268 7.942697 5.661710 4.860350 47 H 5.860903 9.682866 11.445841 3.501049 8.947072 48 H 4.858206 7.650098 9.798702 3.502963 7.255002 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511117 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859826 5.851425 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638766 6.242211 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591963 7.085293 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730875 8.383481 6.644463 4.749358 27 C 5.242612 5.839964 7.099688 5.413428 4.136186 28 C 7.390582 7.856051 9.488040 7.724263 5.998894 29 C 6.607684 7.104799 8.370353 6.689995 5.524623 30 C 7.574717 8.026860 9.489831 7.751244 6.330706 31 C 8.951730 9.348242 10.790278 9.061112 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985584 40 H 5.163071 5.107561 3.433475 5.631374 6.486655 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658980 43 H 4.968226 5.524535 7.246713 5.806099 3.512022 44 H 6.536661 4.482066 5.098842 7.350342 7.022418 45 H 6.384854 6.909189 8.651817 6.950465 4.881172 46 H 4.590376 5.244119 6.256769 4.654050 3.728597 47 H 8.329749 8.756558 10.470769 8.698818 6.895258 48 H 7.068124 7.532698 8.616760 7.017766 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824678 4.349852 6.855402 4.591495 5.043053 22 C 6.701235 7.351368 1.374866 8.053115 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850344 1.474339 9.307500 9.221415 25 C 4.972006 4.410597 7.279355 5.656809 5.155044 26 C 9.167901 9.211533 2.517488 10.536950 10.579183 27 C 8.153770 7.632894 2.490905 9.461261 9.008448 28 C 10.364848 10.207631 3.789930 11.727269 11.589184 29 C 9.476030 8.802693 3.773090 10.767123 10.168894 30 C 10.511087 10.032128 4.287209 11.839919 11.410725 31 C 11.858169 11.251381 5.718907 13.173074 12.620999 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650920 5.485967 5.770792 34 H 2.900062 4.132127 4.823944 4.176735 5.126412 35 H 4.571715 3.870860 4.128504 5.593714 5.021156 36 H 3.373482 3.036138 5.372132 4.159160 3.877709 37 H 4.551151 4.660702 4.313694 5.515864 5.606079 38 H 4.047307 2.925772 4.969517 5.108156 4.250592 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831334 7.131290 4.441391 5.401921 43 H 7.622859 8.392991 2.219315 8.962924 9.643485 44 H 5.862605 4.970531 7.982500 6.447438 5.625542 45 H 9.291772 9.602754 2.749721 10.662294 10.943910 46 H 7.394403 6.676367 2.679861 8.657693 8.040705 47 H 11.294679 11.236335 4.664059 12.665504 12.616457 48 H 9.813407 8.882824 4.639856 11.050938 10.217095 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126497 8.897547 0.000000 24 C 7.829235 2.544865 9.850675 0.000000 25 C 2.098493 7.726481 5.711976 7.948380 0.000000 26 C 8.877242 3.035534 11.155171 1.407115 9.067955 27 C 7.977287 3.786962 9.813477 1.406565 7.738718 28 C 9.904048 4.421827 12.262284 2.431996 9.878289 29 C 9.103157 4.971236 11.050350 2.432367 8.668785 30 C 10.013330 5.234325 12.222426 2.813037 9.702552 31 C 11.233126 6.642327 13.495414 4.244750 10.769616 32 H 4.989171 4.227658 4.857720 5.705385 6.083890 33 H 3.206482 3.878622 6.150667 4.666770 3.883867 34 H 2.655749 4.670662 5.116851 6.078348 4.152483 35 H 6.452474 4.889324 5.753955 4.937973 6.579965 36 H 6.207438 5.794683 4.346019 6.429294 6.650977 37 H 7.053863 4.629769 5.959649 5.384822 7.646226 38 H 3.704292 5.724640 5.156101 5.649556 3.172738 39 H 4.723208 7.343025 3.376873 7.483327 4.339574 40 H 5.104231 8.546835 2.165152 10.016718 6.404867 41 H 5.822756 9.490291 2.146821 9.898789 5.619307 42 H 1.080737 7.009641 5.209702 8.222029 3.157343 43 H 7.687302 1.079842 9.870395 2.952232 8.541922 44 H 3.143247 8.543546 6.314249 8.509128 1.081153 45 H 9.040909 2.737801 11.398061 2.167582 9.459009 46 H 7.373238 4.053386 8.911905 2.150086 7.028947 47 H 10.757192 5.080141 13.251019 3.414197 10.791326 48 H 9.418551 5.912396 11.202676 3.414756 8.755632 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751480 4.969795 6.850377 6.206402 7.053700 34 H 7.111181 6.530278 8.327118 7.835486 8.654850 35 H 6.278457 4.732883 7.223809 5.923438 7.078359 36 H 7.726429 6.404391 8.791216 7.649944 8.764962 37 H 6.548035 5.585616 7.652538 6.843529 7.788483 38 H 6.978016 5.294840 7.828809 6.367269 7.569176 39 H 8.874040 7.086637 9.762540 8.163950 9.453045 40 H 11.187066 10.279557 12.426391 11.612937 12.629382 41 H 11.281847 9.556401 12.219907 10.639954 11.934461 42 H 9.202269 8.531707 10.309954 9.714279 10.550334 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625808 8.149162 10.322755 8.955403 10.020505 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370985 3.258467 0.000000 34 H 10.015309 2.626674 1.778357 0.000000 35 H 8.323597 3.063800 4.285348 4.772424 0.000000 36 H 10.048726 2.501089 4.735473 4.551940 1.775492 37 H 9.102893 2.479090 4.868259 4.902487 1.773788 38 H 8.734715 4.050845 2.617917 3.475169 3.509058 39 H 10.603429 4.332203 4.555524 4.593096 3.573692 40 H 13.989380 4.506362 6.160431 4.656748 6.460747 41 H 13.082457 5.818787 6.625670 6.125801 5.584095 42 H 11.816737 4.953048 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728051 5.461445 5.941630 44 H 10.988736 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864841 5.947569 7.128874 6.743525 46 H 4.604688 5.593555 4.493713 6.030692 3.873561 47 H 2.681454 8.978767 7.732711 9.162574 8.243640 48 H 2.681887 8.068782 6.699073 8.357942 6.136627 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736504 2.437530 0.000000 40 H 4.958311 6.157148 6.085678 4.956938 0.000000 41 H 4.548889 6.314821 4.798241 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381976 4.737906 43 H 6.825421 5.583463 6.725467 8.406023 9.388551 44 H 7.341777 8.396521 3.699605 4.735685 7.230597 45 H 8.036307 6.761468 7.502192 9.376748 11.223394 46 H 5.574444 4.970758 4.392825 6.073535 9.528879 47 H 9.776791 8.567531 8.855669 10.818035 13.326416 48 H 7.894987 7.254322 6.452333 8.137863 11.955045 41 42 43 44 45 41 H 0.000000 42 H 6.270896 0.000000 43 H 10.536964 7.685650 0.000000 44 H 5.905004 4.173174 9.360456 0.000000 45 H 11.717497 9.243660 2.261384 10.099102 0.000000 46 H 8.541869 7.991198 4.803780 7.415806 4.302299 47 H 13.269024 11.115838 4.711872 11.241936 2.453860 48 H 10.584762 10.119016 6.354708 8.923289 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691305 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377203760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3496 3257. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2365 2258. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000627 -0.000002849 -0.000001958 2 9 0.000000436 -0.000002343 -0.000000700 3 9 -0.000000061 0.000000565 -0.000000111 4 8 -0.000000267 0.000001261 0.000000543 5 7 -0.000000467 -0.000000940 0.000002592 6 7 0.000000258 -0.000000194 -0.000001303 7 7 -0.000000214 0.000000382 0.000003482 8 7 -0.000000474 -0.000001419 0.000004951 9 7 -0.000000329 0.000002920 -0.000000092 10 6 -0.000000029 -0.000000071 -0.000000105 11 6 0.000000273 -0.000000485 -0.000001507 12 6 -0.000000044 -0.000001405 0.000001184 13 6 -0.000000029 0.000000079 0.000000245 14 6 0.000000182 0.000000925 -0.000002465 15 6 0.000000153 -0.000000691 -0.000001345 16 6 0.000000271 -0.000001009 -0.000000307 17 6 -0.000000137 0.000001437 0.000000359 18 6 0.000000357 -0.000000796 -0.000001431 19 6 0.000000228 -0.000000932 -0.000000335 20 6 -0.000000214 0.000001641 0.000000193 21 6 -0.000000158 -0.000001811 0.000003617 22 6 0.000000469 -0.000002101 -0.000001749 23 6 -0.000000185 0.000000382 0.000000026 24 6 0.000000162 -0.000000035 -0.000001033 25 6 -0.000000540 -0.000000129 0.000004239 26 6 0.000000091 -0.000000702 -0.000001294 27 6 -0.000000076 0.000001369 -0.000000507 28 6 0.000000146 0.000000087 -0.000001039 29 6 -0.000000241 0.000002187 -0.000000410 30 6 -0.000000143 0.000001511 -0.000000578 31 6 -0.000000324 0.000002261 -0.000000202 32 1 0.000000357 -0.000001323 -0.000001843 33 1 0.000000045 -0.000001326 0.000001236 34 1 0.000000206 -0.000002320 0.000000848 35 1 0.000000030 0.000001785 -0.000002196 36 1 0.000000178 0.000001198 -0.000002565 37 1 0.000000385 0.000000582 -0.000003632 38 1 -0.000000383 0.000001289 0.000001539 39 1 -0.000000404 0.000002350 0.000000530 40 1 0.000000317 -0.000001843 -0.000000633 41 1 -0.000000404 0.000002648 0.000000480 42 1 0.000000088 -0.000002917 0.000003007 43 1 0.000000617 -0.000003050 -0.000001844 44 1 -0.000000782 0.000000878 0.000005374 45 1 0.000000459 -0.000001776 -0.000001652 46 1 -0.000000211 0.000001924 -0.000000485 47 1 0.000000213 -0.000000460 -0.000001152 48 1 -0.000000430 0.000003271 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005374 RMS 0.000001478 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 0.000000053 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= -5.91D-11 DEPred=-1.21D-11 R= 4.88D+00 Trust test= 4.88D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.04863912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 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0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.471525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785097 2.573007 2 9 0 -3.575936 -1.125956 1.748580 3 9 0 -7.051389 -1.125029 -1.411077 4 8 0 -0.882153 0.266448 -1.285305 5 7 0 -2.115593 2.064144 0.705502 6 7 0 1.549898 -1.023391 0.242602 7 7 0 -1.794352 2.768372 -0.415993 8 7 0 -3.442163 3.817342 0.726067 9 7 0 8.661467 1.011289 -1.651979 10 6 0 -1.571930 -0.220243 -0.149373 11 6 0 -0.893976 -1.578994 0.258521 12 6 0 -1.436424 0.809748 1.008312 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817062 -2.549928 -0.934197 15 6 0 0.478254 -1.405634 0.870537 16 6 0 -3.986878 -0.904012 0.469163 17 6 0 -3.548270 -0.266480 -1.777160 18 6 0 2.663828 -0.995030 1.065032 19 6 0 -5.327195 -1.132324 0.191437 20 6 0 -4.886041 -0.481838 -2.108327 21 6 0 -3.098643 2.706275 1.366361 22 6 0 2.423527 -1.376947 2.363744 23 6 0 -5.753537 -0.911338 -1.112609 24 6 0 3.958287 -0.571921 0.500203 25 6 0 -2.620995 3.804830 -0.356632 26 6 0 5.141460 -0.594419 1.261496 27 6 0 4.024934 -0.131264 -0.833889 28 6 0 6.350349 -0.188744 0.714258 29 6 0 5.229262 0.276348 -1.392273 30 6 0 6.403541 0.251193 -0.620686 31 6 0 7.648671 0.670263 -1.189750 32 1 0 -1.535272 -2.019416 1.026497 33 1 0 -0.376972 1.023146 1.163574 34 1 0 -1.864321 0.423982 1.932566 35 1 0 -0.165975 -2.147795 -1.711278 36 1 0 -1.809383 -2.719925 -1.358789 37 1 0 -0.415356 -3.512135 -0.605516 38 1 0 -1.066915 1.224733 -1.353731 39 1 0 -2.850968 0.060758 -2.538580 40 1 0 -6.007413 -1.468689 0.964117 41 1 0 -5.253130 -0.322702 -3.115592 42 1 0 -3.519734 2.338862 2.291391 43 1 0 3.112708 -1.438319 3.192792 44 1 0 -2.623637 4.572576 -1.117848 45 1 0 5.124506 -0.935434 2.290790 46 1 0 3.117018 -0.112196 -1.424320 47 1 0 7.255024 -0.211752 1.311708 48 1 0 5.267197 0.615071 -2.421844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463812 0.000000 3 F 8.794683 4.697042 0.000000 4 O 4.668650 4.289489 6.325464 0.000000 5 N 5.155643 3.660240 6.246023 2.952355 0.000000 6 N 2.575441 5.343469 8.759401 3.148501 4.814870 7 N 6.016600 4.798460 6.617038 2.801328 1.362676 8 N 7.243444 5.049716 6.482355 4.817481 2.198617 9 N 9.385265 12.879661 15.859247 9.579662 11.082024 10 C 3.912033 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395887 2.406074 3.868410 12 C 3.743182 2.978668 6.412849 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157600 7.872738 3.048642 4.335278 16 C 5.267589 1.361998 3.602135 3.753325 3.516747 17 C 6.308914 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278458 10.026637 4.437273 5.686007 19 C 6.570202 2.343426 2.353921 4.888326 4.560269 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043794 3.880709 6.165813 4.230475 1.347388 22 C 1.724365 6.036140 10.202292 5.190745 5.932494 23 C 7.535921 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657017 11.188023 5.226926 6.624425 25 C 7.160298 5.445777 6.711464 4.050451 2.100844 26 C 4.724799 8.747158 12.493588 6.596302 7.748672 27 C 4.999353 8.088992 11.135782 4.943830 6.700419 28 C 6.102536 10.023937 13.601479 7.517615 8.760580 29 C 6.319482 9.453197 12.360364 6.112360 7.844984 30 C 6.795677 10.348909 13.548204 7.315961 8.810290 31 C 8.223336 11.741039 14.810936 8.540911 10.043692 32 H 2.778626 2.341791 6.096658 3.316048 4.137061 33 H 3.341909 3.897980 7.469359 2.612434 2.077573 34 H 3.490558 2.316417 6.362786 3.368110 2.063723 35 H 4.398461 4.964132 6.967431 2.554004 5.232807 36 H 4.789702 3.913718 5.479512 3.127872 5.219424 37 H 3.803965 4.607047 7.098178 3.867518 5.975321 38 H 5.274529 4.630903 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883092 40 H 6.964473 2.577776 2.617161 5.859939 5.262514 41 H 8.406659 5.207530 2.604387 4.775195 5.490166 42 H 5.950920 3.507531 6.178948 4.903518 2.135913 43 H 2.456337 6.849911 11.162555 6.238470 6.766757 44 H 8.093214 6.449540 7.221750 4.647962 3.142443 45 H 4.454132 8.719403 12.727615 7.093161 7.995602 46 H 4.932211 7.476004 10.218733 4.019461 6.054157 47 H 6.799630 10.878250 14.591815 8.554928 9.662073 48 H 7.142311 9.930993 12.481873 6.263208 8.147742 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674228 12.650174 0.000000 10 C 3.247229 3.008717 4.535004 10.416185 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586757 2.448054 3.626055 10.444385 1.555467 13 C 4.697325 3.474568 4.468200 11.870340 1.542534 14 C 3.052486 5.432122 7.084473 10.150862 2.571615 15 C 1.299551 4.923639 6.532229 8.897729 2.578491 16 C 5.542695 4.367731 4.759612 12.967199 2.584976 17 C 5.535673 3.760230 4.791139 12.277054 2.560811 18 C 1.384932 6.019302 7.781835 6.883251 4.474005 19 C 6.878146 5.297677 5.323380 14.271507 3.879441 20 C 6.873242 4.794413 5.348039 13.637179 3.858661 21 C 6.064831 2.209483 1.327574 12.259018 3.632191 22 C 2.321093 6.534609 8.004308 7.793689 4.859773 23 C 7.428951 5.449834 5.575267 14.552655 4.346410 24 C 2.463842 6.714896 8.607166 5.409099 5.579330 25 C 6.408365 1.327067 1.358938 11.695116 4.164698 26 C 3.757856 7.888462 9.665863 4.843251 6.870237 27 C 2.842627 6.515107 8.589674 4.844805 5.639270 28 C 4.895245 8.738315 10.580272 3.518583 7.969275 29 C 4.230823 7.516280 9.603105 3.519604 6.931639 30 C 5.091923 8.578084 10.557890 2.596063 8.003282 31 C 6.489617 9.704198 11.686791 1.164350 9.321742 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957927 2.747692 4.170653 9.466829 2.167434 34 H 4.075262 3.319155 3.931936 11.134905 2.198861 35 H 2.833047 5.338359 7.228896 9.375877 2.851616 36 H 4.089921 5.568707 7.053259 11.119651 2.787021 37 H 3.282586 6.432909 8.040890 10.195350 3.518847 38 H 3.801322 1.947136 4.085216 9.735293 1.947685 39 H 5.317704 3.599026 5.011922 11.585583 2.724557 40 H 7.604723 6.132477 5.880417 15.105306 4.740462 41 H 7.619030 5.367096 5.931097 14.054811 4.728656 42 H 6.418991 3.239036 2.154567 12.872229 4.037361 43 H 3.364248 7.402623 8.756315 7.762803 5.882143 44 H 7.112248 2.106055 2.154156 11.845744 5.001515 45 H 4.120757 8.301534 9.920941 5.643160 7.162971 46 H 2.462676 5.782383 7.942814 5.661710 4.860391 47 H 5.860905 9.682835 11.445802 3.501050 8.947063 48 H 4.858204 7.650204 9.798819 3.502963 7.255035 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119690 1.398411 3.837472 4.511111 17 C 3.593322 3.657460 1.400549 3.658445 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859830 5.851419 20 C 4.768889 4.825090 2.447648 4.712979 6.205053 21 C 4.944835 2.547153 3.672465 6.174613 5.472461 22 C 3.934287 4.638756 6.242205 4.770086 2.452464 23 C 5.093240 5.108611 2.803936 5.204382 6.558385 24 C 4.961558 5.591966 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296530 6.631040 6.185484 26 C 6.196922 6.730850 8.383475 6.644477 4.749359 27 C 5.242610 5.840003 7.099709 5.413402 4.136185 28 C 7.390584 7.856035 9.488039 7.724271 5.998895 29 C 6.607682 7.104836 8.370375 6.689971 5.524623 30 C 7.574717 8.026871 9.489842 7.751237 6.330706 31 C 8.951730 9.348256 10.790291 9.061102 7.743966 32 H 1.093170 2.830949 2.645476 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166675 2.591574 34 H 2.784943 1.089108 2.836167 4.261364 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787133 3.891319 2.134660 3.677839 4.985589 40 H 5.163067 5.107560 3.433475 5.631377 6.486648 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135831 2.885249 3.971674 6.450513 5.658973 43 H 4.968225 5.524524 7.246706 5.806101 3.512021 44 H 6.536661 4.482065 5.098836 7.350341 7.022421 45 H 6.384859 6.909140 8.651802 6.950495 4.881175 46 H 4.590373 5.244188 6.256802 4.654003 3.728596 47 H 8.329751 8.756528 10.470762 8.698835 6.895259 48 H 7.068121 7.532756 8.616792 7.017729 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824670 4.349846 6.855402 4.591486 5.043046 22 C 6.701223 7.351366 1.374866 8.053102 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850355 1.474339 9.307500 9.221425 25 C 4.971998 4.410590 7.279364 5.656800 5.155035 26 C 9.167889 9.211536 2.517488 10.536940 10.579185 27 C 8.153785 7.632920 2.490905 9.461276 9.008472 28 C 10.364841 10.207638 3.789930 11.727264 11.589191 29 C 9.476045 8.802720 3.773090 10.767139 10.168920 30 C 10.511092 10.032146 4.287210 11.839925 11.410743 31 C 11.858176 11.251402 5.718908 13.173083 12.621020 32 H 2.750476 3.871103 4.322418 3.982830 4.839311 33 H 4.150610 4.513113 3.650919 5.485965 5.770790 34 H 2.900062 4.132129 4.823935 4.176735 5.126414 35 H 4.571719 3.870866 4.128505 5.593719 5.021164 36 H 3.373490 3.036142 5.372131 4.159168 3.877714 37 H 4.551154 4.660705 4.313691 5.515867 5.606083 38 H 4.047305 2.925770 4.969528 5.108155 4.250591 39 H 3.356723 1.083086 6.671858 3.874033 2.149662 40 H 2.155551 3.873924 8.684754 1.082992 3.416323 41 H 3.846009 2.168204 8.978188 3.405497 1.083817 42 H 3.748996 4.831328 7.131285 4.441380 5.401913 43 H 7.622844 8.392989 2.219315 8.962909 9.643481 44 H 5.862598 4.970524 7.982512 6.447429 5.625533 45 H 9.291751 9.602748 2.749722 10.662275 10.943905 46 H 7.394429 6.676404 2.679860 8.657717 8.040737 47 H 11.294665 11.236337 4.664059 12.665492 12.616459 48 H 9.813432 8.882861 4.639856 11.050963 10.217130 21 22 23 24 25 21 C 0.000000 22 C 6.939873 0.000000 23 C 5.126488 8.897539 0.000000 24 C 7.829244 2.544865 9.850680 0.000000 25 C 2.098493 7.726478 5.711967 7.948400 0.000000 26 C 8.877211 3.035533 11.155168 1.407115 9.067934 27 C 7.977348 3.786963 9.813496 1.406565 7.738797 28 C 9.904030 4.421827 12.262285 2.431996 9.878281 29 C 9.103220 4.971237 11.050371 2.432367 8.668868 30 C 10.013355 5.234326 12.222439 2.813037 9.702592 31 C 11.233157 6.642328 13.495429 4.244750 10.769663 32 H 4.989168 4.227658 4.857713 5.705385 6.083887 33 H 3.206484 3.878614 6.150666 4.666773 3.883868 34 H 2.655749 4.670643 5.116852 6.078343 4.152483 35 H 6.452473 4.889329 5.753962 4.937972 6.579965 36 H 6.207438 5.794685 4.346026 6.429292 6.650975 37 H 7.053861 4.629773 5.959653 5.384814 7.646225 38 H 3.704293 5.724644 5.156100 5.649574 3.172739 39 H 4.723205 7.343029 3.376873 7.483344 4.339569 40 H 5.104221 8.546819 2.165152 10.016714 6.404858 41 H 5.822750 9.490291 2.146821 9.898802 5.619298 42 H 1.080736 7.009624 5.209692 8.222031 3.157344 43 H 7.687288 1.079842 9.870385 2.952234 8.541918 44 H 3.143247 8.543546 6.314239 8.509152 1.081153 45 H 9.040841 2.737799 11.398050 2.167582 9.458950 46 H 7.373338 4.053388 8.911933 2.150086 7.029071 47 H 10.757150 5.080140 13.251015 3.414197 10.791294 48 H 9.418647 5.912398 11.202706 3.414756 8.755755 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419835 33 H 5.751452 4.969839 6.850358 6.206442 7.053711 34 H 7.111150 6.530306 8.327095 7.835514 8.654854 35 H 6.278474 4.732857 7.223821 5.923413 7.078353 36 H 7.726441 6.404370 8.791224 7.649922 8.764956 37 H 6.548054 5.585573 7.652548 6.843487 7.788467 38 H 6.978012 5.294893 7.828812 6.367320 7.569204 39 H 8.874049 7.086669 9.762553 8.163983 9.453069 40 H 11.187053 10.279568 12.426381 11.612949 12.629384 41 H 11.281854 9.556426 12.219919 10.639983 11.934483 42 H 9.202233 8.531759 10.309931 9.714334 10.550352 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625791 8.149248 10.322752 8.955497 10.020552 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.370998 3.258472 0.000000 34 H 10.015315 2.626677 1.778357 0.000000 35 H 8.323590 3.063800 4.285344 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551944 1.775492 37 H 9.102874 2.479090 4.868257 4.902487 1.773788 38 H 8.734745 4.050846 2.617916 3.475170 3.509057 39 H 10.603456 4.332200 4.555524 4.593098 3.573699 40 H 13.989385 4.506355 6.160430 4.656748 6.460752 41 H 13.082482 5.818781 6.625669 6.125803 5.584103 42 H 11.816761 4.953043 3.588876 2.556543 6.884704 43 H 6.650395 5.160836 4.728044 5.461424 5.941636 44 H 10.988792 7.016917 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947513 7.128818 6.743558 46 H 4.604688 5.593550 4.493791 6.030747 3.873507 47 H 2.681454 8.978769 7.732676 9.162537 8.243660 48 H 2.681888 8.068778 6.699134 8.357988 6.136587 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195154 4.736508 2.437529 0.000000 40 H 4.958319 6.157151 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381972 4.737895 43 H 6.825423 5.583467 6.725472 8.406027 9.388531 44 H 7.341774 8.396520 3.699606 4.735680 7.230588 45 H 8.036334 6.761513 7.502170 9.376749 11.223371 46 H 5.574404 4.970683 4.392910 6.073578 9.528900 47 H 9.776807 8.567555 8.855660 10.818043 13.326400 48 H 7.894953 7.254260 6.452405 8.137905 11.955066 41 42 43 44 45 41 H 0.000000 42 H 6.270889 0.000000 43 H 10.536961 7.685630 0.000000 44 H 5.904995 4.173174 9.360456 0.000000 45 H 11.717497 9.243587 2.261378 10.099046 0.000000 46 H 8.541902 7.991287 4.803785 7.415938 4.302299 47 H 13.269032 11.115791 4.711871 11.241907 2.453859 48 H 10.584800 10.119101 6.354713 8.923426 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376411215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1650 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2732 1908. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000557 -0.000002503 -0.000001907 2 9 0.000000325 -0.000002401 -0.000000478 3 9 -0.000000063 0.000000577 -0.000000091 4 8 -0.000000189 0.000001222 0.000000497 5 7 0.000000150 -0.000001199 0.000002666 6 7 0.000000036 0.000000076 -0.000001131 7 7 -0.000000709 0.000000006 0.000003206 8 7 -0.000000335 -0.000001063 0.000004401 9 7 -0.000000428 0.000002905 -0.000000009 10 6 0.000000020 -0.000000057 0.000000292 11 6 0.000000196 -0.000000322 -0.000001427 12 6 0.000000107 -0.000001159 0.000001176 13 6 -0.000000005 0.000000117 -0.000000209 14 6 0.000000209 0.000000842 -0.000002585 15 6 0.000000459 -0.000001110 -0.000001634 16 6 0.000000071 -0.000001085 -0.000000321 17 6 -0.000000320 0.000001418 0.000000293 18 6 0.000000190 -0.000000828 -0.000001266 19 6 0.000000104 -0.000000919 -0.000000373 20 6 -0.000000281 0.000001571 0.000000373 21 6 -0.000000184 -0.000001991 0.000003273 22 6 0.000000558 -0.000002373 -0.000001704 23 6 0.000000090 0.000000459 -0.000000146 24 6 0.000000111 -0.000000022 -0.000001136 25 6 -0.000000600 0.000000218 0.000004904 26 6 0.000000424 -0.000000674 -0.000001254 27 6 -0.000000149 0.000001472 -0.000000743 28 6 0.000000088 0.000000035 -0.000001002 29 6 -0.000000243 0.000002164 -0.000000274 30 6 -0.000000102 0.000001496 -0.000000511 31 6 -0.000000247 0.000002288 -0.000000333 32 1 0.000000461 -0.000001314 -0.000001867 33 1 -0.000000006 -0.000001303 0.000001275 34 1 0.000000220 -0.000002354 0.000000788 35 1 0.000000030 0.000001826 -0.000002180 36 1 0.000000132 0.000001219 -0.000002570 37 1 0.000000351 0.000000582 -0.000003606 38 1 -0.000000358 0.000001312 0.000001603 39 1 -0.000000358 0.000002329 0.000000619 40 1 0.000000326 -0.000001850 -0.000000608 41 1 -0.000000425 0.000002634 0.000000528 42 1 -0.000000078 -0.000002977 0.000003244 43 1 0.000000659 -0.000003019 -0.000001941 44 1 -0.000000771 0.000000799 0.000005420 45 1 0.000000421 -0.000001825 -0.000001621 46 1 -0.000000187 0.000001941 -0.000000443 47 1 0.000000193 -0.000000469 -0.000001178 48 1 -0.000000450 0.000003311 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005420 RMS 0.000001479 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 0.000000061 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 6.50D-11 DEPred=-1.47D-11 R=-4.42D+00 Trust test=-4.42D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.37828400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.981444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785103 2.573021 2 9 0 -3.575951 -1.125943 1.748586 3 9 0 -7.051385 -1.125027 -1.411090 4 8 0 -0.882146 0.266426 -1.285300 5 7 0 -2.115585 2.064145 0.705485 6 7 0 1.549893 -1.023394 0.242614 7 7 0 -1.794336 2.768360 -0.416017 8 7 0 -3.442137 3.817358 0.726033 9 7 0 8.661444 1.011335 -1.651983 10 6 0 -1.571928 -0.220253 -0.149365 11 6 0 -0.893980 -1.579001 0.258542 12 6 0 -1.436424 0.809748 1.008310 13 6 0 -3.058003 -0.467623 -0.480732 14 6 0 -0.817072 -2.549948 -0.934166 15 6 0 0.478252 -1.405640 0.870552 16 6 0 -3.986883 -0.904008 0.469165 17 6 0 -3.548261 -0.266497 -1.777162 18 6 0 2.663827 -0.995035 1.065039 19 6 0 -5.327200 -1.132317 0.191433 20 6 0 -4.886031 -0.481852 -2.108335 21 6 0 -3.098630 2.706292 1.366336 22 6 0 2.423533 -1.376955 2.363751 23 6 0 -5.753534 -0.911340 -1.112617 24 6 0 3.958282 -0.571921 0.500205 25 6 0 -2.620966 3.804828 -0.356664 26 6 0 5.141473 -0.594492 1.261469 27 6 0 4.024907 -0.131181 -0.833862 28 6 0 6.350356 -0.188806 0.714229 29 6 0 5.229231 0.276442 -1.392247 30 6 0 6.403526 0.251215 -0.620688 31 6 0 7.648652 0.670298 -1.189754 32 1 0 -1.535276 -2.019414 1.026525 33 1 0 -0.376972 1.023143 1.163578 34 1 0 -1.864329 0.423992 1.932565 35 1 0 -0.165983 -2.147826 -1.711252 36 1 0 -1.809394 -2.719945 -1.358756 37 1 0 -0.415370 -3.512154 -0.605476 38 1 0 -1.066902 1.224711 -1.353733 39 1 0 -2.850953 0.060732 -2.538580 40 1 0 -6.007424 -1.468672 0.964112 41 1 0 -5.253114 -0.322723 -3.115602 42 1 0 -3.519727 2.338891 2.291369 43 1 0 3.112719 -1.438322 3.192796 44 1 0 -2.623599 4.572568 -1.117886 45 1 0 5.124536 -0.935578 2.290740 46 1 0 3.116978 -0.112058 -1.424270 47 1 0 7.255045 -0.211871 1.311656 48 1 0 5.267149 0.615229 -2.421797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463836 0.000000 3 F 8.794699 4.697041 0.000000 4 O 4.668650 4.289492 6.325463 0.000000 5 N 5.155658 3.660245 6.246026 2.952354 0.000000 6 N 2.575441 5.343476 8.759398 3.148486 4.814859 7 N 6.016610 4.798464 6.617039 2.801324 1.362676 8 N 7.243461 5.049727 6.482372 4.817482 2.198617 9 N 9.385264 12.879660 15.859226 9.579637 11.081986 10 C 3.912039 2.904927 5.695174 1.415275 2.498961 11 C 2.852930 3.101364 6.395889 2.406073 3.868409 12 C 3.743196 2.978672 6.412850 2.421378 1.458244 13 C 5.064401 2.381494 4.152692 2.433210 2.950443 14 C 3.921298 4.103214 6.412840 2.838924 5.066009 15 C 1.767061 4.157612 7.872742 3.048636 4.335279 16 C 5.267607 1.361998 3.602135 3.753326 3.516751 17 C 6.308921 3.629093 3.625322 2.762989 3.694319 18 C 2.553012 6.278471 10.026638 4.437262 5.686004 19 C 6.570221 2.343426 2.353921 4.888326 4.560273 20 C 7.450220 4.123955 2.364018 4.155527 4.698410 21 C 6.043814 3.880718 6.165824 4.230475 1.347388 22 C 1.724365 6.036161 10.202302 5.190740 5.932505 23 C 7.535935 3.602001 1.348764 5.014716 5.039215 24 C 3.998643 7.657027 11.188018 5.226910 6.624412 25 C 7.160310 5.445785 6.711476 4.050451 2.100845 26 C 4.724800 8.747182 12.493591 6.596301 7.748700 27 C 4.999352 8.088982 11.135761 4.943789 6.700350 28 C 6.102536 10.023956 13.601477 7.517609 8.760595 29 C 6.319480 9.453187 12.360340 6.112321 7.844914 30 C 6.795676 10.348912 13.548189 7.315938 8.810261 31 C 8.223335 11.741040 14.810917 8.540887 10.043658 32 H 2.778626 2.341798 6.096667 3.316048 4.137061 33 H 3.341918 3.897983 7.469360 2.612436 2.077573 34 H 3.490582 2.316419 6.362786 3.368110 2.063723 35 H 4.398454 4.964132 6.967422 2.554004 5.232807 36 H 4.789699 3.913712 5.479505 3.127874 5.219421 37 H 3.803955 4.607047 7.098174 3.867519 5.975321 38 H 5.274530 4.630906 6.429510 0.978330 2.458610 39 H 6.525632 4.507063 4.507870 2.342909 3.883090 40 H 6.964495 2.577775 2.617161 5.859939 5.262518 41 H 8.406666 5.207530 2.604387 4.775193 5.490168 42 H 5.950946 3.507542 6.178959 4.903519 2.135913 43 H 2.456338 6.849936 11.162568 6.238465 6.766768 44 H 8.093223 6.449548 7.221762 4.647962 3.142443 45 H 4.454133 8.719440 12.727627 7.093172 7.995668 46 H 4.932210 7.475980 10.218703 4.019397 6.054043 47 H 6.799630 10.878277 14.591818 8.554930 9.662112 48 H 7.142310 9.930972 12.481839 6.263155 8.147638 6 7 8 9 10 6 N 0.000000 7 N 5.098534 0.000000 8 N 6.970432 2.262725 0.000000 9 N 7.635691 10.674178 12.650114 0.000000 10 C 3.247222 3.008716 4.535008 10.416169 0.000000 11 C 2.506286 4.490570 5.986012 10.082959 1.572323 12 C 3.586751 2.448054 3.626056 10.444363 1.555466 13 C 4.697320 3.474569 4.468210 11.870323 1.542535 14 C 3.052491 5.432120 7.084477 10.150874 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542695 4.367734 4.759625 12.967189 2.584977 17 C 5.535663 3.760230 4.791150 12.277028 2.560811 18 C 1.384932 6.019293 7.781828 6.883250 4.474002 19 C 6.878146 5.297679 5.323395 14.271495 3.879442 20 C 6.873234 4.794413 5.348053 13.637153 3.858662 21 C 6.064822 2.209483 1.327574 12.258974 3.632193 22 C 2.321093 6.534613 8.004317 7.793688 4.859777 23 C 7.428947 5.449835 5.575283 14.552635 4.346411 24 C 2.463842 6.714875 8.607146 5.409098 5.579322 25 C 6.408348 1.327067 1.358937 11.695051 4.164700 26 C 3.757854 7.888483 9.665892 4.843251 6.870245 27 C 2.842629 6.515023 8.589586 4.844805 5.639241 28 C 4.895243 8.738324 10.580284 3.518583 7.969277 29 C 4.230824 7.516194 9.603011 3.519604 6.931611 30 C 5.091923 8.578044 10.557846 2.596063 8.003268 31 C 6.489617 9.704151 11.686737 1.164350 9.321727 32 H 3.335392 5.007076 6.147708 10.969637 2.149661 33 H 2.957920 2.747694 4.170650 9.466809 2.167435 34 H 4.075263 3.319156 3.931936 11.134893 2.198860 35 H 2.833050 5.338357 7.228897 9.375888 2.851615 36 H 4.089924 5.568705 7.053263 11.119662 2.787019 37 H 3.282597 6.432907 8.040894 10.195375 3.518846 38 H 3.801304 1.947132 4.085215 9.735255 1.947684 39 H 5.317689 3.599023 5.011929 11.585550 2.724556 40 H 7.604726 6.132479 5.880433 15.105299 4.740464 41 H 7.619020 5.367095 5.931111 14.054779 4.728656 42 H 6.418987 3.239036 2.154567 12.872193 4.037365 43 H 3.364248 7.402627 8.756324 7.762799 5.882147 44 H 7.112228 2.106055 2.154155 11.845667 5.001517 45 H 4.120753 8.301595 9.921017 5.643160 7.162991 46 H 2.462680 5.782248 7.942676 5.661710 4.860343 47 H 5.860903 9.682868 11.445844 3.501049 8.947073 48 H 4.858206 7.650078 9.798680 3.502963 7.254995 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545279 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172701 3.119693 1.398411 3.837468 4.511118 17 C 3.593322 3.657460 1.400548 3.658440 4.951853 18 C 3.694515 4.480237 5.950370 4.304792 2.232299 19 C 4.456173 4.424596 2.458227 4.859826 5.851426 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672472 6.174615 5.472465 22 C 3.934288 4.638767 6.242212 4.770083 2.452465 23 C 5.093242 5.108613 2.803935 5.204378 6.558388 24 C 4.961558 5.591961 7.085292 5.364141 3.597617 25 C 5.687405 3.498114 4.296538 6.631042 6.185482 26 C 6.196919 6.730877 8.383481 6.644462 4.749358 27 C 5.242612 5.839956 7.099684 5.413433 4.136186 28 C 7.390582 7.856051 9.488040 7.724262 5.998894 29 C 6.607684 7.104790 8.370349 6.690000 5.524623 30 C 7.574717 8.026855 9.489829 7.751246 6.330706 31 C 8.951730 9.348237 10.790275 9.061114 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803130 1.091826 3.480527 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156440 35 H 2.175690 4.213939 3.563852 1.090633 2.762533 36 H 2.180685 4.266244 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775407 39 H 3.787131 3.891317 2.134659 3.677834 4.985583 40 H 5.163071 5.107562 3.433475 5.631374 6.486657 41 H 5.653772 5.732039 3.432499 5.421961 7.064750 42 H 5.135836 2.885250 3.971681 6.450517 5.658981 43 H 4.968226 5.524536 7.246714 5.806099 3.512022 44 H 6.536661 4.482066 5.098843 7.350342 7.022417 45 H 6.384853 6.909195 8.651819 6.950461 4.881172 46 H 4.590377 5.244106 6.256763 4.654058 3.728597 47 H 8.329748 8.756561 10.470770 8.698816 6.895258 48 H 7.068124 7.532686 8.616755 7.017773 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677972 6.870147 0.000000 19 C 1.387699 2.790991 8.039811 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824680 4.349853 6.855400 4.591497 5.043055 22 C 6.701237 7.351368 1.374866 8.053117 8.615712 23 C 2.371317 2.391792 8.694893 1.389654 1.388696 24 C 7.952163 7.850342 1.474339 9.307500 9.221413 25 C 4.972008 4.410599 7.279352 5.656811 5.155046 26 C 9.167902 9.211533 2.517488 10.536951 10.579182 27 C 8.153768 7.632890 2.490905 9.461259 9.008444 28 C 10.364849 10.207629 3.789930 11.727270 11.589182 29 C 9.476027 8.802688 3.773090 10.767121 10.168890 30 C 10.511086 10.032125 4.287209 11.839917 11.410722 31 C 11.858167 11.251378 5.718907 13.173072 12.620995 32 H 2.750483 3.871109 4.322418 3.982840 4.839318 33 H 4.150612 4.513114 3.650919 5.485967 5.770792 34 H 2.900062 4.132127 4.823945 4.176735 5.126413 35 H 4.571715 3.870859 4.128503 5.593713 5.021155 36 H 3.373482 3.036137 5.372132 4.159160 3.877709 37 H 4.551152 4.660702 4.313695 5.515865 5.606079 38 H 4.047307 2.925771 4.969514 5.108156 4.250591 39 H 3.356723 1.083086 6.671845 3.874033 2.149663 40 H 2.155551 3.873924 8.684763 1.082992 3.416323 41 H 3.846009 2.168204 8.978180 3.405497 1.083817 42 H 3.749007 4.831335 7.131290 4.441393 5.401922 43 H 7.622861 8.392992 2.219315 8.962927 9.643486 44 H 5.862607 4.970533 7.982496 6.447440 5.625544 45 H 9.291775 9.602755 2.749721 10.662297 10.943910 46 H 7.394398 6.676361 2.679861 8.657688 8.040699 47 H 11.294680 11.236334 4.664059 12.665505 12.616456 48 H 9.813402 8.882818 4.639856 11.050933 10.217089 21 22 23 24 25 21 C 0.000000 22 C 6.939887 0.000000 23 C 5.126499 8.897549 0.000000 24 C 7.829231 2.544865 9.850674 0.000000 25 C 2.098493 7.726481 5.711978 7.948374 0.000000 26 C 8.877244 3.035534 11.155172 1.407115 9.067956 27 C 7.977274 3.786962 9.813474 1.406565 7.738703 28 C 9.904048 4.421827 12.262284 2.431996 9.878287 29 C 9.103143 4.971236 11.050346 2.432367 8.668768 30 C 10.013322 5.234325 12.222424 2.813036 9.702542 31 C 11.233117 6.642327 13.495411 4.244750 10.769604 32 H 4.989172 4.227659 4.857722 5.705385 6.083891 33 H 3.206482 3.878623 6.150668 4.666767 3.883867 34 H 2.655749 4.670664 5.116851 6.078347 4.152483 35 H 6.452474 4.889323 5.753954 4.937973 6.579965 36 H 6.207439 5.794683 4.346019 6.429294 6.650978 37 H 7.053863 4.629768 5.959649 5.384824 7.646227 38 H 3.704291 5.724639 5.156101 5.649553 3.172738 39 H 4.723209 7.343024 3.376873 7.483324 4.339575 40 H 5.104233 8.546838 2.165152 10.016719 6.404869 41 H 5.822758 9.490291 2.146821 9.898787 5.619309 42 H 1.080737 7.009643 5.209704 8.222026 3.157343 43 H 7.687303 1.079842 9.870397 2.952232 8.541922 44 H 3.143247 8.543546 6.314251 8.509121 1.081153 45 H 9.040917 2.737802 11.398063 2.167582 9.459016 46 H 7.373219 4.053385 8.911900 2.150086 7.028925 47 H 10.757195 5.080141 13.251019 3.414197 10.791328 48 H 9.418532 5.912396 11.202671 3.414756 8.755608 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159716 8.101349 7.541881 8.419836 33 H 5.751483 4.969785 6.850378 6.206393 7.053696 34 H 7.111184 6.530271 8.327120 7.835480 8.654847 35 H 6.278455 4.732888 7.223808 5.923443 7.078360 36 H 7.726427 6.404395 8.791215 7.649948 8.764964 37 H 6.548033 5.585624 7.652537 6.843537 7.788487 38 H 6.978015 5.294831 7.828807 6.367259 7.569171 39 H 8.874039 7.086632 9.762537 8.163944 9.453041 40 H 11.187068 10.279555 12.426392 11.612935 12.629381 41 H 11.281846 9.556396 12.219905 10.639949 11.934457 42 H 9.202272 8.531695 10.309955 9.714267 10.550328 43 H 2.925392 4.330667 4.264608 5.333166 5.312872 44 H 9.625808 8.149145 10.322752 8.955385 10.020493 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147923 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370980 3.258466 0.000000 34 H 10.015306 2.626674 1.778357 0.000000 35 H 8.323599 3.063800 4.285348 4.772424 0.000000 36 H 10.048728 2.501089 4.735473 4.551939 1.775492 37 H 9.102897 2.479090 4.868258 4.902487 1.773788 38 H 8.734709 4.050845 2.617917 3.475169 3.509057 39 H 10.603424 4.332203 4.555523 4.593095 3.573691 40 H 13.989379 4.506364 6.160432 4.656749 6.460746 41 H 13.082452 5.818788 6.625670 6.125801 5.584094 42 H 11.816730 4.953049 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728052 5.461447 5.941630 44 H 10.988723 7.016920 4.780255 5.205038 7.180227 45 H 4.589535 6.864840 5.947576 7.128882 6.743521 46 H 4.604688 5.593556 4.493698 6.030681 3.873570 47 H 2.681454 8.978767 7.732714 9.162578 8.243637 48 H 2.681887 8.068783 6.699060 8.357932 6.136634 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839656 0.000000 39 H 3.195152 4.736504 2.437529 0.000000 40 H 4.958311 6.157149 6.085678 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468421 7.229347 4.532605 5.381976 4.737909 43 H 6.825421 5.583463 6.725467 8.406023 9.388554 44 H 7.341777 8.396521 3.699605 4.735687 7.230599 45 H 8.036303 6.761462 7.502195 9.376747 11.223397 46 H 5.574451 4.970770 4.392810 6.073528 9.528876 47 H 9.776788 8.567528 8.855669 10.818033 13.326418 48 H 7.894993 7.254333 6.452320 8.137855 11.955041 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685652 0.000000 44 H 5.905006 4.173174 9.360455 0.000000 45 H 11.717497 9.243669 2.261385 10.099109 0.000000 46 H 8.541863 7.991181 4.803779 7.415782 4.302299 47 H 13.269022 11.115842 4.711872 11.241937 2.453860 48 H 10.584756 10.118999 6.354707 8.923263 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691303 0.0621622 0.0589692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377602425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3507 3333. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000641 -0.000002885 -0.000001963 2 9 0.000000477 -0.000002327 -0.000000747 3 9 -0.000000058 0.000000562 -0.000000113 4 8 -0.000000270 0.000001303 0.000000532 5 7 -0.000000562 -0.000000865 0.000002539 6 7 0.000000310 -0.000000245 -0.000001340 7 7 -0.000000110 0.000000401 0.000003481 8 7 -0.000000514 -0.000001465 0.000005053 9 7 -0.000000319 0.000002921 -0.000000102 10 6 -0.000000029 -0.000000065 -0.000000161 11 6 0.000000287 -0.000000520 -0.000001524 12 6 -0.000000073 -0.000001438 0.000001180 13 6 -0.000000027 0.000000075 0.000000331 14 6 0.000000170 0.000000928 -0.000002454 15 6 0.000000104 -0.000000621 -0.000001282 16 6 0.000000301 -0.000001003 -0.000000272 17 6 -0.000000133 0.000001441 0.000000342 18 6 0.000000367 -0.000000774 -0.000001436 19 6 0.000000237 -0.000000933 -0.000000343 20 6 -0.000000211 0.000001648 0.000000175 21 6 -0.000000173 -0.000001768 0.000003666 22 6 0.000000460 -0.000002079 -0.000001758 23 6 -0.000000212 0.000000377 0.000000042 24 6 0.000000159 -0.000000035 -0.000001015 25 6 -0.000000517 -0.000000236 0.000004193 26 6 0.000000057 -0.000000707 -0.000001293 27 6 -0.000000062 0.000001356 -0.000000484 28 6 0.000000158 0.000000097 -0.000001051 29 6 -0.000000231 0.000002193 -0.000000429 30 6 -0.000000157 0.000001512 -0.000000586 31 6 -0.000000331 0.000002257 -0.000000186 32 1 0.000000331 -0.000001329 -0.000001832 33 1 0.000000049 -0.000001333 0.000001227 34 1 0.000000192 -0.000002323 0.000000868 35 1 0.000000028 0.000001781 -0.000002194 36 1 0.000000181 0.000001194 -0.000002566 37 1 0.000000388 0.000000582 -0.000003633 38 1 -0.000000374 0.000001295 0.000001526 39 1 -0.000000413 0.000002349 0.000000518 40 1 0.000000318 -0.000001842 -0.000000635 41 1 -0.000000398 0.000002650 0.000000479 42 1 0.000000103 -0.000002910 0.000002981 43 1 0.000000609 -0.000003059 -0.000001836 44 1 -0.000000782 0.000000890 0.000005363 45 1 0.000000462 -0.000001770 -0.000001657 46 1 -0.000000219 0.000001921 -0.000000493 47 1 0.000000213 -0.000000459 -0.000001150 48 1 -0.000000428 0.000003263 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005363 RMS 0.000001480 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 0.000000072 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= -1.27D-11 DEPred=-1.98D-11 R= 6.43D-01 Trust test= 6.43D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.48788997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.46992 0.53008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 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3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 -0.00000 -0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 -0.00000 -0.00000 -0.00000 0.00816 D103 0.00268 0.00000 -0.00000 0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 -0.00000 0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 -0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 -0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 -0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 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=-1.855346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785100 2.573014 2 9 0 -3.575942 -1.125950 1.748583 3 9 0 -7.051387 -1.125029 -1.411082 4 8 0 -0.882150 0.266438 -1.285303 5 7 0 -2.115590 2.064145 0.705494 6 7 0 1.549896 -1.023392 0.242608 7 7 0 -1.794345 2.768367 -0.416004 8 7 0 -3.442152 3.817349 0.726051 9 7 0 8.661457 1.011310 -1.651981 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893978 -1.578997 0.258531 12 6 0 -1.436424 0.809748 1.008311 13 6 0 -3.058003 -0.467619 -0.480733 14 6 0 -0.817066 -2.549937 -0.934183 15 6 0 0.478253 -1.405636 0.870544 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548266 -0.266488 -1.777161 18 6 0 2.663828 -0.995032 1.065035 19 6 0 -5.327197 -1.132321 0.191435 20 6 0 -4.886036 -0.481844 -2.108331 21 6 0 -3.098637 2.706283 1.366349 22 6 0 2.423530 -1.376951 2.363747 23 6 0 -5.753536 -0.911339 -1.112612 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620982 3.804829 -0.356647 26 6 0 5.141466 -0.594454 1.261483 27 6 0 4.024922 -0.131225 -0.833877 28 6 0 6.350353 -0.188774 0.714245 29 6 0 5.229248 0.276392 -1.392261 30 6 0 6.403534 0.251203 -0.620687 31 6 0 7.648663 0.670278 -1.189751 32 1 0 -1.535274 -2.019415 1.026510 33 1 0 -0.376972 1.023145 1.163576 34 1 0 -1.864325 0.423987 1.932566 35 1 0 -0.165979 -2.147809 -1.711266 36 1 0 -1.809388 -2.719934 -1.358773 37 1 0 -0.415363 -3.512143 -0.605497 38 1 0 -1.066909 1.224723 -1.353732 39 1 0 -2.850961 0.060746 -2.538580 40 1 0 -6.007417 -1.468681 0.964115 41 1 0 -5.253123 -0.322712 -3.115596 42 1 0 -3.519731 2.338875 2.291381 43 1 0 3.112713 -1.438320 3.192794 44 1 0 -2.623621 4.572572 -1.117866 45 1 0 5.124520 -0.935502 2.290767 46 1 0 3.117000 -0.112131 -1.424296 47 1 0 7.255034 -0.211809 1.311683 48 1 0 5.267175 0.615145 -2.421822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668650 4.289490 6.325464 0.000000 5 N 5.155650 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814865 7 N 6.016605 4.798461 6.617038 2.801326 1.362676 8 N 7.243452 5.049721 6.482362 4.817482 2.198617 9 N 9.385264 12.879660 15.859238 9.579651 11.082007 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743188 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043804 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190743 5.932499 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624420 25 C 7.160304 5.445780 6.711469 4.050451 2.100844 26 C 4.724800 8.747169 12.493590 6.596302 7.748686 27 C 4.999352 8.088987 11.135772 4.943811 6.700387 28 C 6.102536 10.023946 13.601478 7.517612 8.760588 29 C 6.319481 9.453192 12.360353 6.112342 7.844952 30 C 6.795676 10.348910 13.548197 7.315951 8.810277 31 C 8.223335 11.741039 14.810928 8.540900 10.043677 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341913 3.897981 7.469360 2.612435 2.077573 34 H 3.490569 2.316417 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219422 37 H 3.803960 4.607047 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950932 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162561 6.238468 6.766762 44 H 8.093218 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719420 12.727620 7.093167 7.995634 46 H 4.932210 7.475993 10.218719 4.019431 6.054104 47 H 6.799630 10.878262 14.591816 8.554929 9.662092 48 H 7.142310 9.930983 12.481858 6.263183 8.147694 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674206 12.650148 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444375 1.555467 13 C 4.697323 3.474568 4.468205 11.870333 1.542534 14 C 3.052488 5.432121 7.084475 10.150867 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019299 7.781832 6.883250 4.474004 19 C 6.878146 5.297678 5.323386 14.271502 3.879441 20 C 6.873238 4.794413 5.348045 13.637167 3.858662 21 C 6.064827 2.209483 1.327574 12.258999 3.632192 22 C 2.321093 6.534612 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714887 8.607158 5.409099 5.579326 25 C 6.408358 1.327067 1.358938 11.695087 4.164699 26 C 3.757855 7.888473 9.665878 4.843251 6.870241 27 C 2.842628 6.515068 8.589633 4.844805 5.639257 28 C 4.895244 8.738320 10.580279 3.518583 7.969276 29 C 4.230824 7.516241 9.603062 3.519604 6.931626 30 C 5.091923 8.578067 10.557871 2.596063 8.003276 31 C 6.489617 9.704177 11.686767 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957924 2.747693 4.170651 9.466820 2.167435 34 H 4.075263 3.319155 3.931936 11.134900 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089922 5.568706 7.053261 11.119656 2.787020 37 H 3.282591 6.432908 8.040892 10.195362 3.518846 38 H 3.801314 1.947134 4.085216 9.735276 1.947685 39 H 5.317697 3.599024 5.011925 11.585569 2.724557 40 H 7.604724 6.132478 5.880424 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054797 4.728656 42 H 6.418989 3.239036 2.154567 12.872213 4.037363 43 H 3.364248 7.402625 8.756320 7.762801 5.882145 44 H 7.112239 2.106055 2.154156 11.845710 5.001516 45 H 4.120755 8.301563 9.920978 5.643160 7.162980 46 H 2.462678 5.782320 7.942750 5.661710 4.860368 47 H 5.860904 9.682852 11.445823 3.501049 8.947068 48 H 4.858205 7.650146 9.798755 3.502963 7.255017 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591964 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730863 8.383478 6.644470 4.749359 27 C 5.242611 5.839981 7.099697 5.413416 4.136186 28 C 7.390583 7.856043 9.488039 7.724267 5.998894 29 C 6.607683 7.104815 8.370363 6.689984 5.524623 30 C 7.574717 8.026864 9.489836 7.751241 6.330706 31 C 8.951730 9.348248 10.790284 9.061108 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384856 6.909166 8.651810 6.950479 4.881174 46 H 4.590375 5.244150 6.256784 4.654029 3.728596 47 H 8.329750 8.756544 10.470766 8.698826 6.895259 48 H 7.068122 7.532724 8.616775 7.017750 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855401 4.591490 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279359 5.656805 5.155040 26 C 9.167895 9.211535 2.517488 10.536945 10.579184 27 C 8.153777 7.632906 2.490905 9.461268 9.008460 28 C 10.364845 10.207634 3.789930 11.727267 11.589187 29 C 9.476037 8.802706 3.773090 10.767131 10.168907 30 C 10.511089 10.032137 4.287209 11.839921 11.410734 31 C 11.858172 11.251391 5.718907 13.173078 12.621009 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128504 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982506 6.447434 5.625538 45 H 9.291762 9.602752 2.749722 10.662285 10.943907 46 H 7.394415 6.676384 2.679860 8.657704 8.040720 47 H 11.294672 11.236336 4.664059 12.665498 12.616458 48 H 9.813418 8.882841 4.639856 11.050949 10.217112 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829238 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711971 7.948389 0.000000 26 C 8.877227 3.035534 11.155170 1.407115 9.067946 27 C 7.977314 3.786963 9.813486 1.406565 7.738754 28 C 9.904040 4.421827 12.262285 2.431996 9.878285 29 C 9.103185 4.971237 11.050360 2.432367 8.668822 30 C 10.013341 5.234325 12.222432 2.813037 9.702570 31 C 11.233139 6.642327 13.495421 4.244750 10.769637 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666770 3.883867 34 H 2.655749 4.670653 5.116851 6.078345 4.152483 35 H 6.452474 4.889326 5.753959 4.937972 6.579965 36 H 6.207438 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384819 7.646226 38 H 3.704292 5.724642 5.156101 5.649565 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339571 40 H 5.104226 8.546828 2.165152 10.016716 6.404862 41 H 5.822753 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209697 8.222029 3.157343 43 H 7.687295 1.079842 9.870390 2.952233 8.541921 44 H 3.143247 8.543547 6.314244 8.509139 1.081153 45 H 9.040877 2.737800 11.398056 2.167582 9.458982 46 H 7.373283 4.053387 8.911918 2.150086 7.029003 47 H 10.757172 5.080140 13.251017 3.414197 10.791312 48 H 9.418594 5.912397 11.202690 3.414756 8.755687 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751467 4.969814 6.850368 6.206420 7.053705 34 H 7.111166 6.530290 8.327107 7.835498 8.654851 35 H 6.278465 4.732872 7.223815 5.923427 7.078356 36 H 7.726434 6.404382 8.791220 7.649934 8.764960 37 H 6.548044 5.585597 7.652542 6.843510 7.788476 38 H 6.978014 5.294864 7.828811 6.367292 7.569189 39 H 8.874045 7.086652 9.762546 8.163966 9.453057 40 H 11.187060 10.279562 12.426386 11.612943 12.629383 41 H 11.281851 9.556413 12.219913 10.639968 11.934471 42 H 9.202252 8.531730 10.309943 9.714303 10.550341 43 H 2.925391 4.330670 4.264608 5.333169 5.312874 44 H 9.625801 8.149201 10.322754 8.955446 10.020526 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258469 0.000000 34 H 10.015311 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285346 4.772423 0.000000 36 H 10.048723 2.501088 4.735473 4.551942 1.775492 37 H 9.102885 2.479090 4.868258 4.902487 1.773788 38 H 8.734729 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332202 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160430 4.656748 6.460749 41 H 13.082468 5.818784 6.625669 6.125802 5.584099 42 H 11.816747 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728048 5.461435 5.941633 44 H 10.988761 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864843 5.947543 7.128848 6.743540 46 H 4.604688 5.593553 4.493748 6.030716 3.873536 47 H 2.681454 8.978768 7.732694 9.162557 8.243649 48 H 2.681888 8.068780 6.699100 8.357962 6.136609 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437530 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583465 6.725470 8.406026 9.388542 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036319 6.761489 7.502183 9.376748 11.223383 46 H 5.574426 4.970724 4.392864 6.073555 9.528889 47 H 9.776798 8.567542 8.855665 10.818039 13.326408 48 H 7.894971 7.254294 6.452366 8.137883 11.955055 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.904999 4.173174 9.360457 0.000000 45 H 11.717498 9.243626 2.261382 10.099077 0.000000 46 H 8.541884 7.991238 4.803782 7.415866 4.302299 47 H 13.269028 11.115816 4.711871 11.241923 2.453859 48 H 10.584780 10.119053 6.354710 8.923351 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377017423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3145 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2263 2134. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000607 -0.000002683 -0.000001922 2 9 0.000000398 -0.000002382 -0.000000530 3 9 -0.000000047 0.000000572 -0.000000095 4 8 -0.000000239 0.000001241 0.000000523 5 7 -0.000000074 -0.000001127 0.000002559 6 7 0.000000147 -0.000000063 -0.000001217 7 7 -0.000000496 0.000000183 0.000003418 8 7 -0.000000390 -0.000001160 0.000004582 9 7 -0.000000406 0.000002905 -0.000000039 10 6 0.000000005 -0.000000058 0.000000117 11 6 0.000000231 -0.000000391 -0.000001469 12 6 0.000000012 -0.000001255 0.000001165 13 6 0.000000015 0.000000105 0.000000009 14 6 0.000000195 0.000000886 -0.000002521 15 6 0.000000313 -0.000000889 -0.000001506 16 6 0.000000141 -0.000001037 -0.000000378 17 6 -0.000000255 0.000001422 0.000000315 18 6 0.000000250 -0.000000828 -0.000001325 19 6 0.000000141 -0.000000927 -0.000000368 20 6 -0.000000249 0.000001599 0.000000309 21 6 -0.000000154 -0.000001914 0.000003444 22 6 0.000000519 -0.000002227 -0.000001735 23 6 -0.000000030 0.000000428 -0.000000073 24 6 0.000000119 -0.000000027 -0.000001098 25 6 -0.000000611 0.000000041 0.000004612 26 6 0.000000274 -0.000000691 -0.000001270 27 6 -0.000000128 0.000001421 -0.000000623 28 6 0.000000124 0.000000048 -0.000000991 29 6 -0.000000287 0.000002180 -0.000000363 30 6 -0.000000147 0.000001489 -0.000000509 31 6 -0.000000187 0.000002307 -0.000000313 32 1 0.000000408 -0.000001325 -0.000001854 33 1 0.000000011 -0.000001319 0.000001256 34 1 0.000000214 -0.000002337 0.000000823 35 1 0.000000033 0.000001806 -0.000002191 36 1 0.000000152 0.000001207 -0.000002570 37 1 0.000000371 0.000000576 -0.000003619 38 1 -0.000000368 0.000001300 0.000001566 39 1 -0.000000382 0.000002337 0.000000578 40 1 0.000000324 -0.000001846 -0.000000618 41 1 -0.000000409 0.000002640 0.000000511 42 1 -0.000000015 -0.000002963 0.000003169 43 1 0.000000630 -0.000003034 -0.000001898 44 1 -0.000000775 0.000000829 0.000005405 45 1 0.000000441 -0.000001810 -0.000001637 46 1 -0.000000194 0.000001939 -0.000000459 47 1 0.000000204 -0.000000472 -0.000001172 48 1 -0.000000436 0.000003303 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005405 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000020 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= -3.09D-11 DEPred=-1.86D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.90530638D-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= 1.34496461D-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 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 -0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 -0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 -0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13550 D5 -2.79575 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12175 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 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-0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-4.168005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785101 2.573020 2 9 0 -3.575947 -1.125943 1.748587 3 9 0 -7.051386 -1.125030 -1.411084 4 8 0 -0.882147 0.266429 -1.285302 5 7 0 -2.115586 2.064146 0.705485 6 7 0 1.549894 -1.023393 0.242613 7 7 0 -1.794339 2.768362 -0.416016 8 7 0 -3.442142 3.817355 0.726034 9 7 0 8.661448 1.011329 -1.651981 10 6 0 -1.571928 -0.220251 -0.149367 11 6 0 -0.893979 -1.578999 0.258539 12 6 0 -1.436423 0.809749 1.008309 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817070 -2.549945 -0.934170 15 6 0 0.478252 -1.405638 0.870550 16 6 0 -3.986882 -0.904008 0.469166 17 6 0 -3.548263 -0.266496 -1.777161 18 6 0 2.663827 -0.995034 1.065038 19 6 0 -5.327199 -1.132317 0.191436 20 6 0 -4.886034 -0.481852 -2.108332 21 6 0 -3.098632 2.706290 1.366337 22 6 0 2.423532 -1.376953 2.363750 23 6 0 -5.753535 -0.911341 -1.112613 24 6 0 3.958283 -0.571921 0.500205 25 6 0 -2.620972 3.804828 -0.356663 26 6 0 5.141473 -0.594491 1.261471 27 6 0 4.024910 -0.131184 -0.833862 28 6 0 6.350357 -0.188807 0.714232 29 6 0 5.229234 0.276438 -1.392247 30 6 0 6.403529 0.251212 -0.620686 31 6 0 7.648655 0.670293 -1.189751 32 1 0 -1.535275 -2.019413 1.026521 33 1 0 -0.376971 1.023145 1.163575 34 1 0 -1.864327 0.423993 1.932564 35 1 0 -0.165981 -2.147822 -1.711255 36 1 0 -1.809392 -2.719943 -1.358760 37 1 0 -0.415368 -3.512151 -0.605480 38 1 0 -1.066905 1.224714 -1.353735 39 1 0 -2.850957 0.060733 -2.538581 40 1 0 -6.007420 -1.468674 0.964116 41 1 0 -5.253118 -0.322724 -3.115599 42 1 0 -3.519728 2.338888 2.291369 43 1 0 3.112717 -1.438320 3.192796 44 1 0 -2.623607 4.572568 -1.117886 45 1 0 5.124534 -0.935575 2.290742 46 1 0 3.116981 -0.112062 -1.424272 47 1 0 7.255045 -0.211871 1.311659 48 1 0 5.267154 0.615224 -2.421798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463830 0.000000 3 F 8.794694 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155656 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343474 8.759398 3.148490 4.814861 7 N 6.016610 4.798462 6.617039 2.801325 1.362676 8 N 7.243459 5.049724 6.482367 4.817482 2.198617 9 N 9.385264 12.879659 15.859231 9.579642 11.081991 10 C 3.912039 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395888 2.406074 3.868409 12 C 3.743195 2.978670 6.412850 2.421378 1.458244 13 C 5.064399 2.381494 4.152692 2.433210 2.950442 14 C 3.921298 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157608 7.872741 3.048638 4.335279 16 C 5.267603 1.361999 3.602135 3.753326 3.516750 17 C 6.308920 3.629092 3.625322 2.762989 3.694319 18 C 2.553012 6.278468 10.026637 4.437265 5.686005 19 C 6.570216 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155527 4.698410 21 C 6.043812 3.880715 6.165821 4.230475 1.347388 22 C 1.724365 6.036156 10.202300 5.190742 5.932504 23 C 7.535932 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657023 11.188019 5.226914 6.624415 25 C 7.160309 5.445782 6.711473 4.050451 2.100844 26 C 4.724800 8.747178 12.493591 6.596304 7.748701 27 C 4.999352 8.088980 11.135764 4.943794 6.700355 28 C 6.102536 10.023952 13.601478 7.517612 8.760597 29 C 6.319480 9.453186 12.360344 6.112325 7.844920 30 C 6.795676 10.348910 13.548192 7.315943 8.810265 31 C 8.223335 11.741038 14.810921 8.540892 10.043663 32 H 2.778626 2.341796 6.096664 3.316048 4.137061 33 H 3.341918 3.897982 7.469360 2.612436 2.077573 34 H 3.490578 2.316417 6.362785 3.368110 2.063723 35 H 4.398455 4.964132 6.967424 2.554004 5.232807 36 H 4.789699 3.913714 5.479506 3.127873 5.219422 37 H 3.803956 4.607047 7.098175 3.867519 5.975321 38 H 5.274532 4.630905 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507869 2.342910 3.883091 40 H 6.964489 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490168 42 H 5.950942 3.507538 6.178956 4.903519 2.135913 43 H 2.456338 6.849930 11.162565 6.238467 6.766767 44 H 8.093223 6.449545 7.221759 4.647962 3.142443 45 H 4.454132 8.719435 12.727625 7.093175 7.995668 46 H 4.932210 7.475979 10.218707 4.019402 6.054049 47 H 6.799630 10.878273 14.591819 8.554933 9.662113 48 H 7.142310 9.930971 12.481845 6.263161 8.147645 6 7 8 9 10 6 N 0.000000 7 N 5.098538 0.000000 8 N 6.970435 2.262725 0.000000 9 N 7.635691 10.674186 12.650124 0.000000 10 C 3.247223 3.008716 4.535007 10.416171 0.000000 11 C 2.506285 4.490570 5.986011 10.082959 1.572323 12 C 3.586752 2.448054 3.626056 10.444366 1.555466 13 C 4.697321 3.474569 4.468208 11.870326 1.542534 14 C 3.052490 5.432120 7.084476 10.150873 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542694 4.367733 4.759621 12.967190 2.584977 17 C 5.535665 3.760230 4.791147 12.277034 2.560811 18 C 1.384932 6.019295 7.781830 6.883250 4.474002 19 C 6.878145 5.297678 5.323391 14.271497 3.879442 20 C 6.873236 4.794413 5.348050 13.637159 3.858662 21 C 6.064823 2.209483 1.327574 12.258981 3.632193 22 C 2.321093 6.534614 8.004317 7.793688 4.859776 23 C 7.428948 5.449835 5.575278 14.552639 4.346410 24 C 2.463842 6.714879 8.607150 5.409098 5.579324 25 C 6.408351 1.327067 1.358938 11.695062 4.164699 26 C 3.757854 7.888487 9.665895 4.843251 6.870246 27 C 2.842629 6.515030 8.589593 4.844805 5.639243 28 C 4.895243 8.738328 10.580289 3.518583 7.969279 29 C 4.230824 7.516202 9.603019 3.519604 6.931614 30 C 5.091923 8.578051 10.557853 2.596063 8.003270 31 C 6.489617 9.704159 11.686746 1.164350 9.321729 32 H 3.335391 5.007076 6.147706 10.969637 2.149660 33 H 2.957921 2.747694 4.170651 9.466811 2.167435 34 H 4.075262 3.319155 3.931936 11.134894 2.198860 35 H 2.833049 5.338357 7.228897 9.375887 2.851616 36 H 4.089924 5.568705 7.053262 11.119660 2.787020 37 H 3.282595 6.432907 8.040893 10.195372 3.518846 38 H 3.801308 1.947133 4.085215 9.735262 1.947685 39 H 5.317692 3.599024 5.011928 11.585558 2.724556 40 H 7.604725 6.132479 5.880428 15.105299 4.740463 41 H 7.619022 5.367096 5.931107 14.054786 4.728656 42 H 6.418987 3.239036 2.154567 12.872197 4.037364 43 H 3.364248 7.402627 8.756324 7.762800 5.882147 44 H 7.112232 2.106055 2.154156 11.845681 5.001516 45 H 4.120753 8.301596 9.921019 5.643160 7.162991 46 H 2.462680 5.782256 7.942684 5.661710 4.860346 47 H 5.860903 9.682872 11.445848 3.501049 8.947074 48 H 4.858206 7.650088 9.798690 3.502963 7.254998 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859827 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638766 6.242210 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204379 6.558387 24 C 4.961558 5.591962 7.085293 5.364141 3.597617 25 C 5.687405 3.498113 4.296535 6.631042 6.185483 26 C 6.196919 6.730877 8.383482 6.644461 4.749358 27 C 5.242612 5.839958 7.099686 5.413431 4.136186 28 C 7.390582 7.856052 9.488041 7.724261 5.998894 29 C 6.607684 7.104793 8.370352 6.689998 5.524623 30 C 7.574717 8.026857 9.489831 7.751245 6.330706 31 C 8.951730 9.348239 10.790278 9.061112 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985585 40 H 5.163070 5.107561 3.433475 5.631375 6.486654 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135834 2.885250 3.971679 6.450516 5.658979 43 H 4.968226 5.524534 7.246713 5.806099 3.512022 44 H 6.536661 4.482065 5.098841 7.350342 7.022418 45 H 6.384853 6.909194 8.651819 6.950461 4.881172 46 H 4.590377 5.244109 6.256766 4.654055 3.728597 47 H 8.329748 8.756561 10.470771 8.698815 6.895258 48 H 7.068124 7.532690 8.616758 7.017770 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870148 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824677 4.349851 6.855401 4.591493 5.043052 22 C 6.701234 7.351368 1.374866 8.053113 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850345 1.474339 9.307500 9.221416 25 C 4.972005 4.410597 7.279355 5.656808 5.155043 26 C 9.167901 9.211535 2.517488 10.536950 10.579184 27 C 8.153769 7.632894 2.490905 9.461260 9.008449 28 C 10.364848 10.207633 3.789930 11.727269 11.589186 29 C 9.476028 8.802693 3.773090 10.767122 10.168895 30 C 10.511086 10.032130 4.287209 11.839918 11.410727 31 C 11.858168 11.251383 5.718907 13.173074 12.621001 32 H 2.750481 3.871107 4.322418 3.982837 4.839316 33 H 4.150612 4.513114 3.650919 5.485966 5.770792 34 H 2.900062 4.132128 4.823942 4.176735 5.126413 35 H 4.571716 3.870861 4.128504 5.593715 5.021157 36 H 3.373484 3.036138 5.372131 4.159162 3.877710 37 H 4.551152 4.660702 4.313693 5.515865 5.606080 38 H 4.047307 2.925772 4.969518 5.108156 4.250592 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749004 4.831333 7.131289 4.441389 5.401920 43 H 7.622857 8.392991 2.219315 8.962922 9.643485 44 H 5.862604 4.970531 7.982501 6.447437 5.625542 45 H 9.291773 9.602756 2.749721 10.662294 10.943911 46 H 7.394400 6.676366 2.679861 8.657691 8.040705 47 H 11.294679 11.236338 4.664059 12.665504 12.616459 48 H 9.813404 8.882824 4.639856 11.050936 10.217096 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126496 8.897546 0.000000 24 C 7.829233 2.544865 9.850675 0.000000 25 C 2.098493 7.726482 5.711975 7.948380 0.000000 26 C 8.877245 3.035534 11.155172 1.407115 9.067961 27 C 7.977279 3.786962 9.813477 1.406565 7.738711 28 C 9.904051 4.421827 12.262285 2.431996 9.878293 29 C 9.103149 4.971236 11.050350 2.432367 8.668778 30 C 10.013327 5.234325 12.222427 2.813037 9.702551 31 C 11.233123 6.642327 13.495415 4.244750 10.769614 32 H 4.989171 4.227658 4.857719 5.705385 6.083889 33 H 3.206482 3.878622 6.150667 4.666767 3.883867 34 H 2.655749 4.670660 5.116851 6.078345 4.152483 35 H 6.452474 4.889324 5.753956 4.937973 6.579965 36 H 6.207439 5.794683 4.346021 6.429294 6.650977 37 H 7.053863 4.629768 5.959650 5.384822 7.646226 38 H 3.704292 5.724642 5.156101 5.649558 3.172738 39 H 4.723208 7.343026 3.376873 7.483329 4.339574 40 H 5.104229 8.546833 2.165152 10.016717 6.404866 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009640 5.209700 8.222027 3.157343 43 H 7.687301 1.079842 9.870394 2.952232 8.541923 44 H 3.143247 8.543548 6.314248 8.509128 1.081153 45 H 9.040917 2.737802 11.398062 2.167582 9.459019 46 H 7.373225 4.053385 8.911904 2.150086 7.028934 47 H 10.757197 5.080141 13.251020 3.414197 10.791334 48 H 9.418540 5.912396 11.202676 3.414756 8.755620 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751483 4.969787 6.850378 6.206395 7.053697 34 H 7.111182 6.530271 8.327118 7.835480 8.654847 35 H 6.278456 4.732887 7.223808 5.923441 7.078359 36 H 7.726427 6.404394 8.791214 7.649946 8.764963 37 H 6.548031 5.585621 7.652535 6.843533 7.788484 38 H 6.978020 5.294837 7.828812 6.367266 7.569177 39 H 8.874043 7.086638 9.762543 8.163951 9.453047 40 H 11.187065 10.279555 12.426390 11.612936 12.629381 41 H 11.281849 9.556402 12.219909 10.639956 11.934463 42 H 9.202272 8.531699 10.309956 9.714272 10.550331 43 H 2.925392 4.330667 4.264608 5.333167 5.312872 44 H 9.625814 8.149155 10.322760 8.955397 10.020504 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370981 3.258468 0.000000 34 H 10.015306 2.626675 1.778357 0.000000 35 H 8.323598 3.063800 4.285347 4.772424 0.000000 36 H 10.048727 2.501089 4.735473 4.551940 1.775492 37 H 9.102894 2.479090 4.868258 4.902487 1.773788 38 H 8.734716 4.050846 2.617917 3.475169 3.509057 39 H 10.603432 4.332202 4.555524 4.593096 3.573693 40 H 13.989379 4.506361 6.160431 4.656748 6.460748 41 H 13.082459 5.818786 6.625670 6.125801 5.584096 42 H 11.816734 4.953047 3.588875 2.556544 6.884707 43 H 6.650392 5.160838 4.728051 5.461443 5.941631 44 H 10.988735 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864840 5.947576 7.128878 6.743522 46 H 4.604688 5.593556 4.493701 6.030682 3.873567 47 H 2.681454 8.978767 7.732714 9.162576 8.243638 48 H 2.681888 8.068782 6.699063 8.357933 6.136632 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839656 0.000000 39 H 3.195152 4.736504 2.437530 0.000000 40 H 4.958313 6.157149 6.085677 4.956938 0.000000 41 H 4.548889 6.314822 4.798241 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381975 4.737905 43 H 6.825421 5.583463 6.725469 8.406024 9.388548 44 H 7.341776 8.396521 3.699605 4.735685 7.230596 45 H 8.036303 6.761461 7.502199 9.376751 11.223393 46 H 5.574449 4.970766 4.392818 6.073535 9.528877 47 H 9.776788 8.567526 8.855674 10.818038 13.326415 48 H 7.894991 7.254328 6.452328 8.137863 11.955043 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685648 0.000000 44 H 5.905004 4.173174 9.360457 0.000000 45 H 11.717499 9.243667 2.261386 10.099113 0.000000 46 H 8.541869 7.991186 4.803779 7.415793 4.302299 47 H 13.269027 11.115842 4.711873 11.241945 2.453860 48 H 10.584764 10.119005 6.354707 8.923277 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378091025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2458 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2384 2137. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000616 -0.000002786 -0.000001941 2 9 0.000000421 -0.000002355 -0.000000656 3 9 -0.000000052 0.000000569 -0.000000105 4 8 -0.000000242 0.000001255 0.000000529 5 7 -0.000000318 -0.000001025 0.000002604 6 7 0.000000240 -0.000000145 -0.000001249 7 7 -0.000000298 0.000000307 0.000003422 8 7 -0.000000412 -0.000001344 0.000004787 9 7 -0.000000431 0.000002891 -0.000000038 10 6 -0.000000010 -0.000000074 -0.000000021 11 6 0.000000250 -0.000000456 -0.000001475 12 6 -0.000000018 -0.000001369 0.000001186 13 6 -0.000000016 0.000000085 0.000000166 14 6 0.000000180 0.000000904 -0.000002480 15 6 0.000000205 -0.000000761 -0.000001413 16 6 0.000000215 -0.000001031 -0.000000303 17 6 -0.000000183 0.000001436 0.000000328 18 6 0.000000319 -0.000000796 -0.000001406 19 6 0.000000206 -0.000000928 -0.000000346 20 6 -0.000000230 0.000001626 0.000000234 21 6 -0.000000183 -0.000001814 0.000003546 22 6 0.000000505 -0.000002141 -0.000001769 23 6 -0.000000138 0.000000395 -0.000000010 24 6 0.000000148 -0.000000037 -0.000001051 25 6 -0.000000613 -0.000000036 0.000004424 26 6 0.000000092 -0.000000703 -0.000001300 27 6 -0.000000117 0.000001365 -0.000000496 28 6 0.000000121 0.000000026 -0.000000877 29 6 -0.000000397 0.000002175 -0.000000470 30 6 -0.000000229 0.000001468 -0.000000509 31 6 0.000000028 0.000002378 -0.000000382 32 1 0.000000377 -0.000001319 -0.000001854 33 1 0.000000039 -0.000001321 0.000001241 34 1 0.000000208 -0.000002326 0.000000838 35 1 0.000000037 0.000001797 -0.000002202 36 1 0.000000166 0.000001201 -0.000002570 37 1 0.000000379 0.000000582 -0.000003629 38 1 -0.000000380 0.000001304 0.000001547 39 1 -0.000000396 0.000002349 0.000000546 40 1 0.000000319 -0.000001845 -0.000000629 41 1 -0.000000406 0.000002648 0.000000490 42 1 0.000000055 -0.000002936 0.000003061 43 1 0.000000620 -0.000003048 -0.000001861 44 1 -0.000000775 0.000000848 0.000005391 45 1 0.000000459 -0.000001764 -0.000001647 46 1 -0.000000190 0.000001916 -0.000000485 47 1 0.000000237 -0.000000438 -0.000001157 48 1 -0.000000406 0.000003275 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005391 RMS 0.000001477 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 0.000000045 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= 2.05D-11 DEPred=-4.17D-12 R=-4.91D+00 Trust test=-4.91D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.68261316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 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 0.000349 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.406573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785102 2.573004 2 9 0 -3.575936 -1.125960 1.748579 3 9 0 -7.051389 -1.125025 -1.411077 4 8 0 -0.882153 0.266449 -1.285305 5 7 0 -2.115592 2.064143 0.705506 6 7 0 1.549898 -1.023392 0.242601 7 7 0 -1.794350 2.768373 -0.415988 8 7 0 -3.442162 3.817342 0.726073 9 7 0 8.661467 1.011289 -1.651979 10 6 0 -1.571930 -0.220243 -0.149373 11 6 0 -0.893976 -1.578995 0.258519 12 6 0 -1.436423 0.809746 1.008314 13 6 0 -3.058004 -0.467615 -0.480734 14 6 0 -0.817062 -2.549926 -0.934201 15 6 0 0.478253 -1.405635 0.870535 16 6 0 -3.986878 -0.904013 0.469163 17 6 0 -3.548271 -0.266477 -1.777159 18 6 0 2.663828 -0.995031 1.065031 19 6 0 -5.327195 -1.132324 0.191436 20 6 0 -4.886042 -0.481833 -2.108327 21 6 0 -3.098642 2.706274 1.366365 22 6 0 2.423527 -1.376949 2.363743 23 6 0 -5.753538 -0.911335 -1.112609 24 6 0 3.958286 -0.571922 0.500203 25 6 0 -2.620993 3.804830 -0.356626 26 6 0 5.141456 -0.594401 1.261501 27 6 0 4.024937 -0.131282 -0.833896 28 6 0 6.350345 -0.188727 0.714264 29 6 0 5.229266 0.276330 -1.392280 30 6 0 6.403540 0.251193 -0.620686 31 6 0 7.648672 0.670262 -1.189750 32 1 0 -1.535272 -2.019419 1.026494 33 1 0 -0.376971 1.023143 1.163576 34 1 0 -1.864321 0.423979 1.932567 35 1 0 -0.165976 -2.147793 -1.711282 36 1 0 -1.809383 -2.719924 -1.358793 37 1 0 -0.415356 -3.512134 -0.605522 38 1 0 -1.066915 1.224734 -1.353729 39 1 0 -2.850969 0.060763 -2.538579 40 1 0 -6.007413 -1.468691 0.964115 41 1 0 -5.253131 -0.322695 -3.115591 42 1 0 -3.519733 2.338859 2.291395 43 1 0 3.112708 -1.438323 3.192791 44 1 0 -2.623635 4.572578 -1.117841 45 1 0 5.124500 -0.935400 2.290801 46 1 0 3.117024 -0.112227 -1.424331 47 1 0 7.255017 -0.211720 1.311718 48 1 0 5.267203 0.615039 -2.421855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463811 0.000000 3 F 8.794683 4.697042 0.000000 4 O 4.668650 4.289489 6.325464 0.000000 5 N 5.155642 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343469 8.759402 3.148501 4.814869 7 N 6.016599 4.798462 6.617040 2.801328 1.362676 8 N 7.243443 5.049718 6.482355 4.817481 2.198617 9 N 9.385265 12.879661 15.859248 9.579662 11.082023 10 C 3.912032 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395887 2.406074 3.868410 12 C 3.743181 2.978668 6.412849 2.421378 1.458243 13 C 5.064390 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157599 7.872738 3.048642 4.335277 16 C 5.267589 1.361999 3.602135 3.753325 3.516749 17 C 6.308914 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278458 10.026637 4.437273 5.686005 19 C 6.570202 2.343426 2.353921 4.888326 4.560271 20 C 7.450211 4.123954 2.364019 4.155528 4.698408 21 C 6.043794 3.880711 6.165813 4.230475 1.347388 22 C 1.724365 6.036139 10.202292 5.190744 5.932492 23 C 7.535921 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657017 11.188023 5.226926 6.624423 25 C 7.160298 5.445778 6.711465 4.050450 2.100844 26 C 4.724799 8.747155 12.493587 6.596299 7.748660 27 C 4.999353 8.088995 11.135783 4.943834 6.700428 28 C 6.102536 10.023935 13.601478 7.517612 8.760570 29 C 6.319482 9.453200 12.360365 6.112363 7.844993 30 C 6.795677 10.348909 13.548204 7.315961 8.810289 31 C 8.223336 11.741040 14.810936 8.540912 10.043692 32 H 2.778626 2.341790 6.096658 3.316047 4.137062 33 H 3.341908 3.897981 7.469359 2.612434 2.077573 34 H 3.490557 2.316418 6.362787 3.368111 2.063723 35 H 4.398461 4.964132 6.967431 2.554003 5.232807 36 H 4.789702 3.913718 5.479513 3.127871 5.219424 37 H 3.803965 4.607047 7.098179 3.867518 5.975321 38 H 5.274529 4.630904 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964473 2.577776 2.617161 5.859939 5.262515 41 H 8.406659 5.207530 2.604388 4.775194 5.490166 42 H 5.950920 3.507532 6.178947 4.903518 2.135913 43 H 2.456337 6.849910 11.162554 6.238469 6.766755 44 H 8.093213 6.449541 7.221751 4.647962 3.142443 45 H 4.454132 8.719398 12.727613 7.093155 7.995583 46 H 4.932211 7.476010 10.218736 4.019470 6.054177 47 H 6.799630 10.878246 14.591813 8.554924 9.662058 48 H 7.142311 9.930997 12.481875 6.263214 8.147757 6 7 8 9 10 6 N 0.000000 7 N 5.098550 0.000000 8 N 6.970445 2.262725 0.000000 9 N 7.635691 10.674227 12.650174 0.000000 10 C 3.247229 3.008718 4.535004 10.416185 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586757 2.448054 3.626056 10.444385 1.555467 13 C 4.697325 3.474570 4.468200 11.870341 1.542534 14 C 3.052486 5.432122 7.084473 10.150861 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542695 4.367733 4.759612 12.967199 2.584976 17 C 5.535673 3.760231 4.791138 12.277054 2.560811 18 C 1.384932 6.019300 7.781834 6.883251 4.474004 19 C 6.878146 5.297679 5.323381 14.271508 3.879441 20 C 6.873242 4.794414 5.348038 13.637180 3.858661 21 C 6.064831 2.209483 1.327574 12.259018 3.632191 22 C 2.321093 6.534606 8.004306 7.793690 4.859773 23 C 7.428952 5.449835 5.575267 14.552656 4.346410 24 C 2.463842 6.714893 8.607164 5.409099 5.579329 25 C 6.408364 1.327067 1.358938 11.695115 4.164697 26 C 3.757856 7.888449 9.665850 4.843252 6.870234 27 C 2.842627 6.515117 8.589685 4.844805 5.639274 28 C 4.895245 8.738304 10.580260 3.518584 7.969272 29 C 4.230823 7.516289 9.603116 3.519605 6.931642 30 C 5.091923 8.578083 10.557890 2.596063 8.003282 31 C 6.489618 9.704197 11.686791 1.164350 9.321742 32 H 3.335391 5.007078 6.147703 10.969636 2.149660 33 H 2.957926 2.747692 4.170653 9.466829 2.167434 34 H 4.075262 3.319155 3.931936 11.134906 2.198861 35 H 2.833047 5.338359 7.228895 9.375877 2.851616 36 H 4.089921 5.568708 7.053260 11.119650 2.787021 37 H 3.282586 6.432909 8.040890 10.195349 3.518847 38 H 3.801322 1.947136 4.085216 9.735293 1.947685 39 H 5.317705 3.599026 5.011920 11.585584 2.724557 40 H 7.604723 6.132479 5.880418 15.105307 4.740462 41 H 7.619030 5.367096 5.931095 14.054811 4.728656 42 H 6.418991 3.239035 2.154567 12.872229 4.037361 43 H 3.364248 7.402620 8.756313 7.762804 5.882143 44 H 7.112247 2.106055 2.154156 11.845742 5.001515 45 H 4.120758 8.301513 9.920918 5.643160 7.162965 46 H 2.462674 5.782405 7.942837 5.661711 4.860398 47 H 5.860906 9.682818 11.445783 3.501050 8.947059 48 H 4.858203 7.650221 9.798838 3.502963 7.255041 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837472 4.511111 17 C 3.593323 3.657460 1.400549 3.658445 4.951855 18 C 3.694516 4.480234 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859831 5.851419 20 C 4.768890 4.825090 2.447648 4.712980 6.205053 21 C 4.944836 2.547153 3.672465 6.174613 5.472460 22 C 3.934287 4.638754 6.242205 4.770087 2.452464 23 C 5.093241 5.108612 2.803936 5.204383 6.558385 24 C 4.961558 5.591965 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296530 6.631040 6.185483 26 C 6.196922 6.730842 8.383473 6.644481 4.749360 27 C 5.242609 5.840011 7.099712 5.413397 4.136185 28 C 7.390584 7.856028 9.488036 7.724275 5.998895 29 C 6.607682 7.104843 8.370377 6.689966 5.524622 30 C 7.574717 8.026871 9.489842 7.751236 6.330707 31 C 8.951730 9.348256 10.790291 9.061102 7.743967 32 H 1.093170 2.830949 2.645476 2.154435 2.110768 33 H 2.803131 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261365 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722979 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787134 3.891319 2.134660 3.677840 4.985590 40 H 5.163068 5.107560 3.433475 5.631378 6.486648 41 H 5.653771 5.732038 3.432499 5.421967 7.064752 42 H 5.135831 2.885249 3.971673 6.450513 5.658973 43 H 4.968225 5.524522 7.246706 5.806102 3.512021 44 H 6.536661 4.482065 5.098836 7.350340 7.022420 45 H 6.384860 6.909126 8.651798 6.950503 4.881176 46 H 4.590371 5.244204 6.256808 4.653991 3.728595 47 H 8.329752 8.756517 10.470759 8.698841 6.895260 48 H 7.068120 7.532767 8.616796 7.017721 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824671 4.349846 6.855400 4.591486 5.043045 22 C 6.701223 7.351366 1.374866 8.053102 8.615708 23 C 2.371317 2.391793 8.694893 1.389653 1.388696 24 C 7.952162 7.850355 1.474339 9.307500 9.221425 25 C 4.971999 4.410589 7.279362 5.656801 5.155035 26 C 9.167886 9.211534 2.517488 10.536938 10.579184 27 C 8.153788 7.632922 2.490904 9.461278 9.008474 28 C 10.364839 10.207636 3.789930 11.727262 11.589189 29 C 9.476048 8.802722 3.773090 10.767141 10.168922 30 C 10.511092 10.032146 4.287210 11.839925 11.410743 31 C 11.858176 11.251402 5.718908 13.173083 12.621020 32 H 2.750476 3.871104 4.322418 3.982831 4.839311 33 H 4.150611 4.513113 3.650917 5.485966 5.770790 34 H 2.900063 4.132129 4.823934 4.176736 5.126414 35 H 4.571719 3.870867 4.128506 5.593719 5.021164 36 H 3.373490 3.036143 5.372132 4.159168 3.877716 37 H 4.551155 4.660706 4.313691 5.515868 5.606084 38 H 4.047306 2.925770 4.969528 5.108155 4.250590 39 H 3.356723 1.083086 6.671858 3.874033 2.149662 40 H 2.155551 3.873924 8.684754 1.082992 3.416323 41 H 3.846009 2.168203 8.978188 3.405497 1.083817 42 H 3.748997 4.831327 7.131284 4.441381 5.401912 43 H 7.622844 8.392989 2.219316 8.962908 9.643480 44 H 5.862599 4.970523 7.982510 6.447430 5.625533 45 H 9.291746 9.602745 2.749723 10.662272 10.943902 46 H 7.394434 6.676409 2.679860 8.657721 8.040741 47 H 11.294661 11.236334 4.664060 12.665489 12.616457 48 H 9.813436 8.882865 4.639856 11.050966 10.217133 21 22 23 24 25 21 C 0.000000 22 C 6.939871 0.000000 23 C 5.126488 8.897539 0.000000 24 C 7.829242 2.544865 9.850680 0.000000 25 C 2.098493 7.726475 5.711967 7.948398 0.000000 26 C 8.877199 3.035533 11.155167 1.407115 9.067921 27 C 7.977358 3.786964 9.813498 1.406565 7.738808 28 C 9.904020 4.421827 12.262284 2.431996 9.878269 29 C 9.103229 4.971238 11.050373 2.432367 8.668878 30 C 10.013354 5.234326 12.222439 2.813037 9.702591 31 C 11.233157 6.642328 13.495430 4.244751 10.769662 32 H 4.989169 4.227658 4.857713 5.705385 6.083888 33 H 3.206484 3.878612 6.150667 4.666771 3.883868 34 H 2.655749 4.670641 5.116852 6.078342 4.152483 35 H 6.452472 4.889330 5.753963 4.937972 6.579964 36 H 6.207439 5.794686 4.346027 6.429292 6.650975 37 H 7.053861 4.629773 5.959654 5.384814 7.646225 38 H 3.704293 5.724643 5.156100 5.649574 3.172738 39 H 4.723204 7.343029 3.376873 7.483344 4.339567 40 H 5.104222 8.546819 2.165152 10.016714 6.404860 41 H 5.822749 9.490291 2.146821 9.898802 5.619297 42 H 1.080736 7.009622 5.209692 8.222030 3.157344 43 H 7.687286 1.079842 9.870385 2.952234 8.541916 44 H 3.143247 8.543544 6.314240 8.509150 1.081153 45 H 9.040820 2.737799 11.398047 2.167582 9.458927 46 H 7.373359 4.053388 8.911936 2.150086 7.029094 47 H 10.757134 5.080140 13.251013 3.414197 10.791275 48 H 9.418664 5.912398 11.202709 3.414756 8.755774 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541877 8.419835 33 H 5.751441 4.969848 6.850350 6.206450 7.053711 34 H 7.111142 6.530313 8.327089 7.835520 8.654854 35 H 6.278479 4.732851 7.223825 5.923408 7.078352 36 H 7.726446 6.404364 8.791228 7.649918 8.764956 37 H 6.548061 5.585563 7.652554 6.843478 7.788466 38 H 6.978006 5.294900 7.828807 6.367327 7.569204 39 H 8.874047 7.086672 9.762551 8.163986 9.453069 40 H 11.187051 10.279570 12.426380 11.612951 12.629385 41 H 11.281853 9.556428 12.219917 10.639984 11.934483 42 H 9.202222 8.531769 10.309921 9.714343 10.550352 43 H 2.925390 4.330672 4.264608 5.333172 5.312876 44 H 9.625777 8.149259 10.322739 8.955507 10.020550 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258472 0.000000 34 H 10.015316 2.626678 1.778357 0.000000 35 H 8.323590 3.063800 4.285343 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551945 1.775492 37 H 9.102873 2.479091 4.868257 4.902488 1.773788 38 H 8.734746 4.050846 2.617917 3.475171 3.509056 39 H 10.603456 4.332201 4.555523 4.593098 3.573700 40 H 13.989385 4.506355 6.160430 4.656749 6.460752 41 H 13.082482 5.818781 6.625668 6.125802 5.584103 42 H 11.816761 4.953044 3.588877 2.556543 6.884704 43 H 6.650396 5.160836 4.728042 5.461423 5.941636 44 H 10.988791 7.016917 4.780256 5.205038 7.180226 45 H 4.589535 6.864848 5.947496 7.128805 6.743567 46 H 4.604688 5.593548 4.493810 6.030761 3.873494 47 H 2.681454 8.978771 7.732663 9.162527 8.243667 48 H 2.681888 8.068776 6.699147 8.357998 6.136578 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195155 4.736509 2.437528 0.000000 40 H 4.958320 6.157152 6.085676 4.956938 0.000000 41 H 4.548894 6.314826 4.798238 2.500073 4.304213 42 H 6.468420 7.229343 4.532606 5.381971 4.737896 43 H 6.825423 5.583467 6.725471 8.406027 9.388531 44 H 7.341774 8.396519 3.699605 4.735678 7.230590 45 H 8.036342 6.761527 7.502160 9.376746 11.223367 46 H 5.574394 4.970666 4.392926 6.073583 9.528904 47 H 9.776813 8.567565 8.855652 10.818040 13.326397 48 H 7.894945 7.254247 6.452416 8.137909 11.955070 41 42 43 44 45 41 H 0.000000 42 H 6.270887 0.000000 43 H 10.536961 7.685629 0.000000 44 H 5.904994 4.173174 9.360454 0.000000 45 H 11.717495 9.243567 2.261377 10.099022 0.000000 46 H 8.541905 7.991306 4.803786 7.415962 4.302299 47 H 13.269030 11.115775 4.711870 11.241887 2.453859 48 H 10.584802 10.119117 6.354714 8.923446 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376044548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2237 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3075 1972. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000522 -0.000002430 -0.000001899 2 9 0.000000307 -0.000002384 -0.000000565 3 9 -0.000000109 0.000000568 -0.000000104 4 8 -0.000000179 0.000001254 0.000000460 5 7 0.000000015 -0.000000956 0.000002688 6 7 0.000000055 0.000000122 -0.000001142 7 7 -0.000000677 -0.000000105 0.000003038 8 7 -0.000000412 -0.000001148 0.000004588 9 7 -0.000000399 0.000002912 -0.000000017 10 6 0.000000003 -0.000000045 0.000000297 11 6 0.000000187 -0.000000325 -0.000001449 12 6 0.000000133 -0.000001132 0.000001188 13 6 -0.000000058 0.000000118 -0.000000237 14 6 0.000000214 0.000000814 -0.000002629 15 6 0.000000484 -0.000001199 -0.000001592 16 6 0.000000120 -0.000001098 -0.000000209 17 6 -0.000000289 0.000001418 0.000000317 18 6 0.000000201 -0.000000797 -0.000001266 19 6 0.000000131 -0.000000919 -0.000000343 20 6 -0.000000290 0.000001574 0.000000347 21 6 -0.000000199 -0.000002101 0.000003306 22 6 0.000000541 -0.000002445 -0.000001684 23 6 0.000000113 0.000000470 -0.000000155 24 6 0.000000154 -0.000000006 -0.000001117 25 6 -0.000000439 0.000000164 0.000004902 26 6 0.000000430 -0.000000669 -0.000001262 27 6 -0.000000117 0.000001482 -0.000000771 28 6 0.000000062 0.000000051 -0.000001049 29 6 -0.000000139 0.000002169 -0.000000223 30 6 -0.000000112 0.000001514 -0.000000560 31 6 -0.000000398 0.000002237 -0.000000276 32 1 0.000000465 -0.000001312 -0.000001858 33 1 -0.000000006 -0.000001300 0.000001282 34 1 0.000000209 -0.000002375 0.000000781 35 1 0.000000018 0.000001829 -0.000002157 36 1 0.000000134 0.000001227 -0.000002561 37 1 0.000000340 0.000000594 -0.000003596 38 1 -0.000000343 0.000001303 0.000001634 39 1 -0.000000350 0.000002322 0.000000624 40 1 0.000000325 -0.000001853 -0.000000605 41 1 -0.000000435 0.000002634 0.000000521 42 1 -0.000000070 -0.000002937 0.000003181 43 1 0.000000671 -0.000003017 -0.000001957 44 1 -0.000000774 0.000000837 0.000005381 45 1 0.000000418 -0.000001832 -0.000001633 46 1 -0.000000196 0.000001944 -0.000000449 47 1 0.000000201 -0.000000475 -0.000001174 48 1 -0.000000459 0.000003305 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005381 RMS 0.000001480 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 0.000000061 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= 3.82D-11 DEPred=-2.41D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.53136858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.50592 0.49408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 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-0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00001 -0.00000 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00001 -0.00000 0.00001 -3.13408 D105 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 -0.00000 0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 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 0.000027 0.000004 NO Predicted change in Energy=-1.969621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785102 2.573013 2 9 0 -3.575943 -1.125952 1.748582 3 9 0 -7.051387 -1.125027 -1.411084 4 8 0 -0.882150 0.266438 -1.285302 5 7 0 -2.115589 2.064144 0.705496 6 7 0 1.549895 -1.023392 0.242607 7 7 0 -1.794344 2.768367 -0.416002 8 7 0 -3.442151 3.817349 0.726054 9 7 0 8.661456 1.011311 -1.651981 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893978 -1.578997 0.258530 12 6 0 -1.436424 0.809747 1.008312 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817067 -2.549936 -0.934184 15 6 0 0.478253 -1.405637 0.870543 16 6 0 -3.986880 -0.904011 0.469164 17 6 0 -3.548266 -0.266486 -1.777161 18 6 0 2.663828 -0.995033 1.065035 19 6 0 -5.327198 -1.132321 0.191434 20 6 0 -4.886036 -0.481842 -2.108331 21 6 0 -3.098636 2.706283 1.366351 22 6 0 2.423530 -1.376952 2.363746 23 6 0 -5.753536 -0.911338 -1.112613 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620981 3.804829 -0.356644 26 6 0 5.141464 -0.594445 1.261486 27 6 0 4.024923 -0.131233 -0.833880 28 6 0 6.350351 -0.188766 0.714247 29 6 0 5.229249 0.276384 -1.392264 30 6 0 6.403534 0.251203 -0.620687 31 6 0 7.648663 0.670279 -1.189752 32 1 0 -1.535274 -2.019416 1.026509 33 1 0 -0.376972 1.023144 1.163577 34 1 0 -1.864325 0.423986 1.932566 35 1 0 -0.165979 -2.147809 -1.711267 36 1 0 -1.809389 -2.719934 -1.358775 37 1 0 -0.415363 -3.512143 -0.605499 38 1 0 -1.066909 1.224724 -1.353731 39 1 0 -2.850961 0.060748 -2.538580 40 1 0 -6.007418 -1.468682 0.964113 41 1 0 -5.253123 -0.322709 -3.115596 42 1 0 -3.519730 2.338874 2.291383 43 1 0 3.112713 -1.438323 3.192793 44 1 0 -2.623619 4.572573 -1.117863 45 1 0 5.124517 -0.935486 2.290772 46 1 0 3.117002 -0.112146 -1.424302 47 1 0 7.255031 -0.211793 1.311688 48 1 0 5.267178 0.615130 -2.421827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155650 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148494 4.814865 7 N 6.016605 4.798462 6.617038 2.801326 1.362676 8 N 7.243452 5.049722 6.482363 4.817482 2.198617 9 N 9.385265 12.879661 15.859238 9.579650 11.082007 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743188 2.978670 6.412849 2.421378 1.458243 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267598 1.361999 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686005 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043804 3.880714 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190742 5.932499 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226919 6.624419 25 C 7.160304 5.445781 6.711469 4.050451 2.100844 26 C 4.724800 8.747168 12.493589 6.596300 7.748681 27 C 4.999352 8.088989 11.135773 4.943813 6.700392 28 C 6.102536 10.023945 13.601477 7.517611 8.760583 29 C 6.319481 9.453194 12.360353 6.112343 7.844956 30 C 6.795677 10.348911 13.548197 7.315950 8.810277 31 C 8.223336 11.741040 14.810927 8.540900 10.043677 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341913 3.897981 7.469360 2.612435 2.077573 34 H 3.490569 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219422 37 H 3.803960 4.607046 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507537 6.178953 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238467 6.766762 44 H 8.093218 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719418 12.727620 7.093164 7.995625 46 H 4.932211 7.475995 10.218720 4.019435 6.054113 47 H 6.799630 10.878261 14.591816 8.554927 9.662085 48 H 7.142311 9.930985 12.481858 6.263186 8.147701 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674205 12.650147 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586755 2.448054 3.626056 10.444375 1.555467 13 C 4.697323 3.474569 4.468205 11.870333 1.542534 14 C 3.052488 5.432120 7.084475 10.150868 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759618 12.967195 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474003 19 C 6.878146 5.297678 5.323388 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064827 2.209483 1.327574 12.258999 3.632192 22 C 2.321093 6.534611 8.004312 7.793689 4.859775 23 C 7.428950 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714886 8.607156 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695086 4.164699 26 C 3.757855 7.888467 9.665871 4.843251 6.870239 27 C 2.842628 6.515073 8.589638 4.844805 5.639258 28 C 4.895244 8.738315 10.580273 3.518583 7.969275 29 C 4.230823 7.516245 9.603067 3.519605 6.931627 30 C 5.091923 8.578066 10.557870 2.596063 8.003275 31 C 6.489618 9.704177 11.686766 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957924 2.747693 4.170651 9.466821 2.167435 34 H 4.075263 3.319155 3.931936 11.134901 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089922 5.568706 7.053261 11.119656 2.787020 37 H 3.282591 6.432908 8.040892 10.195362 3.518846 38 H 3.801314 1.947134 4.085216 9.735276 1.947685 39 H 5.317697 3.599024 5.011925 11.585568 2.724557 40 H 7.604725 6.132478 5.880425 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054796 4.728656 42 H 6.418989 3.239036 2.154567 12.872213 4.037363 43 H 3.364248 7.402625 8.756320 7.762802 5.882145 44 H 7.112238 2.106055 2.154156 11.845708 5.001516 45 H 4.120755 8.301554 9.920967 5.643160 7.162978 46 H 2.462677 5.782330 7.942761 5.661711 4.860372 47 H 5.860904 9.682844 11.445814 3.501050 8.947066 48 H 4.858205 7.650154 9.798763 3.502963 7.255019 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591964 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196921 6.730860 8.383477 6.644472 4.749359 27 C 5.242611 5.839985 7.099698 5.413414 4.136185 28 C 7.390583 7.856040 9.488038 7.724269 5.998895 29 C 6.607683 7.104818 8.370364 6.689982 5.524623 30 C 7.574717 8.026864 9.489836 7.751241 6.330706 31 C 8.951730 9.348248 10.790284 9.061108 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384857 6.909160 8.651808 6.950483 4.881174 46 H 4.590374 5.244157 6.256786 4.654024 3.728596 47 H 8.329750 8.756539 10.470764 8.698829 6.895259 48 H 7.068122 7.532729 8.616776 7.017746 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221419 25 C 4.972003 4.410594 7.279358 5.656805 5.155040 26 C 9.167894 9.211533 2.517488 10.536945 10.579183 27 C 8.153778 7.632907 2.490905 9.461269 9.008460 28 C 10.364844 10.207633 3.789930 11.727266 11.589186 29 C 9.476038 8.802706 3.773090 10.767131 10.168907 30 C 10.511090 10.032136 4.287210 11.839921 11.410733 31 C 11.858172 11.251391 5.718908 13.173078 12.621008 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131287 4.441387 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982504 6.447434 5.625538 45 H 9.291760 9.602750 2.749722 10.662284 10.943906 46 H 7.394417 6.676386 2.679860 8.657705 8.040721 47 H 11.294671 11.236334 4.664060 12.665497 12.616457 48 H 9.813420 8.882843 4.639856 11.050950 10.217112 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829238 2.544865 9.850677 0.000000 25 C 2.098493 7.726479 5.711972 7.948388 0.000000 26 C 8.877222 3.035533 11.155169 1.407115 9.067939 27 C 7.977319 3.786963 9.813487 1.406565 7.738759 28 C 9.904035 4.421827 12.262284 2.431996 9.878279 29 C 9.103189 4.971237 11.050360 2.432367 8.668827 30 C 10.013340 5.234326 12.222432 2.813037 9.702569 31 C 11.233139 6.642328 13.495421 4.244750 10.769636 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878618 6.150667 4.666770 3.883867 34 H 2.655749 4.670653 5.116851 6.078345 4.152483 35 H 6.452474 4.889326 5.753958 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629771 5.959651 5.384819 7.646226 38 H 3.704292 5.724642 5.156100 5.649564 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339571 40 H 5.104227 8.546828 2.165152 10.016716 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619303 42 H 1.080737 7.009633 5.209698 8.222029 3.157344 43 H 7.687295 1.079842 9.870391 2.952233 8.541920 44 H 3.143247 8.543546 6.314245 8.509137 1.081153 45 H 9.040868 2.737800 11.398055 2.167582 9.458972 46 H 7.373293 4.053387 8.911919 2.150086 7.029014 47 H 10.757164 5.080140 13.251016 3.414197 10.791302 48 H 9.418602 5.912397 11.202691 3.414756 8.755696 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831148 6.159713 8.101350 7.541879 8.419836 33 H 5.751462 4.969819 6.850364 6.206423 7.053705 34 H 7.111163 6.530294 8.327104 7.835502 8.654851 35 H 6.278467 4.732869 7.223817 5.923425 7.078356 36 H 7.726437 6.404379 8.791222 7.649932 8.764960 37 H 6.548047 5.585593 7.652546 6.843507 7.788476 38 H 6.978011 5.294867 7.828808 6.367295 7.569188 39 H 8.874043 7.086653 9.762545 8.163966 9.453056 40 H 11.187059 10.279563 12.426386 11.612943 12.629383 41 H 11.281849 9.556413 12.219912 10.639967 11.934471 42 H 9.202247 8.531734 10.309938 9.714307 10.550341 43 H 2.925391 4.330670 4.264608 5.333169 5.312874 44 H 9.625794 8.149206 10.322747 8.955450 10.020525 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258469 0.000000 34 H 10.015312 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285346 4.772424 0.000000 36 H 10.048723 2.501088 4.735473 4.551942 1.775492 37 H 9.102885 2.479090 4.868258 4.902487 1.773788 38 H 8.734729 4.050846 2.617917 3.475170 3.509057 39 H 10.603441 4.332202 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160430 4.656749 6.460749 41 H 13.082468 5.818784 6.625669 6.125802 5.584099 42 H 11.816747 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728048 5.461436 5.941633 44 H 10.988760 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864844 5.947536 7.128842 6.743544 46 H 4.604688 5.593552 4.493757 6.030723 3.873530 47 H 2.681454 8.978769 7.732689 9.162552 8.243653 48 H 2.681888 8.068780 6.699106 8.357967 6.136605 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583465 6.725470 8.406025 9.388542 44 H 7.341775 8.396520 3.699605 4.735682 7.230594 45 H 8.036323 6.761495 7.502177 9.376746 11.223382 46 H 5.574421 4.970716 4.392871 6.073557 9.528890 47 H 9.776801 8.567547 8.855661 10.818037 13.326407 48 H 7.894968 7.254288 6.452371 8.137884 11.955056 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685641 0.000000 44 H 5.904999 4.173174 9.360456 0.000000 45 H 11.717496 9.243617 2.261381 10.099065 0.000000 46 H 8.541885 7.991247 4.803783 7.415877 4.302299 47 H 13.269026 11.115808 4.711871 11.241913 2.453859 48 H 10.584780 10.119061 6.354711 8.923360 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376595756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3177 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3320 2889. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000548 -0.000002695 -0.000001914 2 9 0.000000385 -0.000002362 -0.000000637 3 9 -0.000000055 0.000000571 -0.000000103 4 8 -0.000000211 0.000001232 0.000000498 5 7 -0.000000275 -0.000001120 0.000002799 6 7 0.000000149 -0.000000093 -0.000001179 7 7 -0.000000314 0.000000279 0.000003129 8 7 -0.000000294 -0.000001427 0.000004706 9 7 -0.000000286 0.000002939 -0.000000094 10 6 0.000000019 -0.000000082 0.000000057 11 6 0.000000247 -0.000000423 -0.000001447 12 6 0.000000071 -0.000001383 0.000001173 13 6 -0.000000027 0.000000104 0.000000075 14 6 0.000000197 0.000000885 -0.000002527 15 6 0.000000328 -0.000000860 -0.000001513 16 6 0.000000164 -0.000001059 -0.000000246 17 6 -0.000000229 0.000001437 0.000000291 18 6 0.000000277 -0.000000776 -0.000001437 19 6 0.000000186 -0.000000921 -0.000000362 20 6 -0.000000256 0.000001610 0.000000264 21 6 -0.000000299 -0.000001703 0.000003438 22 6 0.000000516 -0.000002235 -0.000001720 23 6 -0.000000072 0.000000410 -0.000000035 24 6 0.000000150 -0.000000022 -0.000001080 25 6 -0.000000699 0.000000103 0.000004655 26 6 0.000000247 -0.000000674 -0.000001289 27 6 -0.000000084 0.000001410 -0.000000612 28 6 0.000000127 0.000000110 -0.000001118 29 6 -0.000000136 0.000002164 -0.000000289 30 6 -0.000000044 0.000001536 -0.000000605 31 6 -0.000000588 0.000002174 -0.000000125 32 1 0.000000402 -0.000001319 -0.000001855 33 1 0.000000041 -0.000001300 0.000001254 34 1 0.000000198 -0.000002336 0.000000826 35 1 0.000000026 0.000001804 -0.000002183 36 1 0.000000157 0.000001208 -0.000002567 37 1 0.000000365 0.000000589 -0.000003620 38 1 -0.000000377 0.000001317 0.000001581 39 1 -0.000000371 0.000002346 0.000000567 40 1 0.000000326 -0.000001847 -0.000000626 41 1 -0.000000415 0.000002644 0.000000499 42 1 0.000000041 -0.000002946 0.000003072 43 1 0.000000654 -0.000003037 -0.000001870 44 1 -0.000000758 0.000000809 0.000005401 45 1 0.000000436 -0.000001783 -0.000001629 46 1 -0.000000199 0.000001913 -0.000000471 47 1 0.000000183 -0.000000451 -0.000001158 48 1 -0.000000448 0.000003260 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005401 RMS 0.000001477 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 0.000000039 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= -3.68D-11 DEPred=-1.97D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.10224621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.55028 0.44972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 0.00000 -0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 0.00000 2.05812 R24 2.64261 0.00000 -0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 -0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 0.00000 0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 -0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 -0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 -0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 -0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 -0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 0.00000 -0.00000 1.91940 A13 1.90979 0.00000 -0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A16 1.97917 -0.00000 -0.00000 0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 0.00000 1.91811 A19 1.89591 -0.00000 -0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 -0.00000 0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 -0.00000 0.00000 1.95464 A22 1.88950 -0.00000 -0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 -0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 -0.00000 0.00000 0.00000 1.89631 A25 1.94211 -0.00000 0.00000 -0.00000 0.00000 1.94211 A26 1.90688 0.00000 -0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 -0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 0.00000 -0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 0.00000 0.00000 -0.00000 0.00000 1.91817 A33 1.89934 -0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89586 0.00000 -0.00000 0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 -0.00000 0.00000 0.00000 1.88977 A36 1.97862 0.00000 -0.00000 0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 -0.00000 0.00000 0.00000 2.08119 A40 2.04048 0.00000 0.00000 -0.00000 0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 -0.00000 -0.00000 0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 -0.00000 0.00000 2.05869 A44 2.09116 0.00000 -0.00000 0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 -0.00000 0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 -0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 -0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 0.00000 2.11175 A50 2.12493 -0.00000 -0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 -0.00000 0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 -0.00000 0.00000 2.09463 A54 1.92953 0.00000 -0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 -0.00000 0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 -0.00000 0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 0.00000 1.92716 A58 2.10436 -0.00000 -0.00000 0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 -0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 0.00000 2.08453 A62 2.12984 0.00000 -0.00000 0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 0.00000 2.12516 A64 2.08849 0.00000 -0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 -0.00000 0.00000 -0.00000 2.06954 A66 2.00340 0.00000 -0.00000 0.00000 -0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 -0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 -0.00000 0.00000 2.10064 A71 2.07131 0.00000 -0.00000 0.00000 -0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 0.00000 2.11115 A73 2.07465 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-3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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=-7.058837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785103 2.573010 2 9 0 -3.575943 -1.125956 1.748580 3 9 0 -7.051387 -1.125024 -1.411086 4 8 0 -0.882150 0.266442 -1.285301 5 7 0 -2.115590 2.064143 0.705501 6 7 0 1.549896 -1.023392 0.242605 7 7 0 -1.794346 2.768368 -0.415995 8 7 0 -3.442153 3.817347 0.726063 9 7 0 8.661459 1.011304 -1.651983 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893978 -1.578997 0.258527 12 6 0 -1.436425 0.809746 1.008314 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817066 -2.549934 -0.934189 15 6 0 0.478253 -1.405638 0.870541 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548266 -0.266482 -1.777161 18 6 0 2.663828 -0.995033 1.065033 19 6 0 -5.327198 -1.132322 0.191432 20 6 0 -4.886037 -0.481838 -2.108331 21 6 0 -3.098638 2.706279 1.366358 22 6 0 2.423530 -1.376953 2.363745 23 6 0 -5.753536 -0.911336 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620983 3.804830 -0.356635 26 6 0 5.141461 -0.594424 1.261492 27 6 0 4.024928 -0.131255 -0.833888 28 6 0 6.350348 -0.188746 0.714253 29 6 0 5.229255 0.276360 -1.392272 30 6 0 6.403535 0.251200 -0.620689 31 6 0 7.648664 0.670274 -1.189753 32 1 0 -1.535273 -2.019417 1.026505 33 1 0 -0.376972 1.023142 1.163580 34 1 0 -1.864326 0.423982 1.932568 35 1 0 -0.165979 -2.147804 -1.711271 36 1 0 -1.809388 -2.719930 -1.358780 37 1 0 -0.415362 -3.512141 -0.605506 38 1 0 -1.066910 1.224727 -1.353728 39 1 0 -2.850962 0.060754 -2.538579 40 1 0 -6.007418 -1.468685 0.964110 41 1 0 -5.253123 -0.322702 -3.115597 42 1 0 -3.519732 2.338869 2.291388 43 1 0 3.112713 -1.438325 3.192791 44 1 0 -2.623622 4.572576 -1.117852 45 1 0 5.124510 -0.935446 2.290784 46 1 0 3.117010 -0.112183 -1.424315 47 1 0 7.255025 -0.211757 1.311699 48 1 0 5.267187 0.615090 -2.421841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155647 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148494 4.814866 7 N 6.016602 4.798462 6.617038 2.801326 1.362676 8 N 7.243449 5.049722 6.482362 4.817482 2.198617 9 N 9.385265 12.879663 15.859238 9.579652 11.082012 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743186 2.978670 6.412849 2.421378 1.458244 13 C 5.064394 2.381494 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043801 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190742 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226919 6.624420 25 C 7.160301 5.445781 6.711469 4.050451 2.100844 26 C 4.724800 8.747166 12.493588 6.596296 7.748671 27 C 4.999353 8.088993 11.135775 4.943819 6.700407 28 C 6.102536 10.023943 13.601477 7.517608 8.760576 29 C 6.319481 9.453198 12.360356 6.112349 7.844971 30 C 6.795677 10.348912 13.548197 7.315952 8.810281 31 C 8.223336 11.741042 14.810928 8.540902 10.043681 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341910 3.897982 7.469360 2.612435 2.077573 34 H 3.490567 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967427 2.554004 5.232807 36 H 4.789701 3.913714 5.479509 3.127873 5.219423 37 H 3.803962 4.607046 7.098177 3.867519 5.975321 38 H 5.274528 4.630904 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950930 3.507536 6.178953 4.903519 2.135913 43 H 2.456337 6.849922 11.162561 6.238467 6.766761 44 H 8.093216 6.449544 7.221755 4.647962 3.142443 45 H 4.454132 8.719413 12.727617 7.093157 7.995606 46 H 4.932211 7.476003 10.218724 4.019448 6.054141 47 H 6.799630 10.878257 14.591814 8.554922 9.662071 48 H 7.142311 9.930992 12.481862 6.263195 8.147725 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674211 12.650154 0.000000 10 C 3.247227 3.008717 4.535006 10.416179 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586756 2.448054 3.626056 10.444379 1.555467 13 C 4.697323 3.474569 4.468205 11.870334 1.542534 14 C 3.052488 5.432121 7.084475 10.150866 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759618 12.967196 2.584977 17 C 5.535668 3.760229 4.791143 12.277043 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474003 19 C 6.878146 5.297678 5.323387 14.271503 3.879441 20 C 6.873239 4.794412 5.348045 13.637168 3.858662 21 C 6.064828 2.209483 1.327574 12.259005 3.632192 22 C 2.321093 6.534609 8.004310 7.793689 4.859774 23 C 7.428950 5.449834 5.575274 14.552647 4.346410 24 C 2.463842 6.714887 8.607158 5.409099 5.579327 25 C 6.408358 1.327067 1.358938 11.695093 4.164699 26 C 3.757856 7.888457 9.665859 4.843251 6.870236 27 C 2.842627 6.515090 8.589657 4.844805 5.639264 28 C 4.895245 8.738307 10.580264 3.518583 7.969273 29 C 4.230823 7.516261 9.603085 3.519604 6.931633 30 C 5.091923 8.578070 10.557875 2.596063 8.003277 31 C 6.489617 9.704182 11.686772 1.164350 9.321737 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957925 2.747693 4.170651 9.466825 2.167435 34 H 4.075264 3.319155 3.931936 11.134904 2.198860 35 H 2.833048 5.338358 7.228897 9.375880 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282591 6.432908 8.040892 10.195359 3.518846 38 H 3.801315 1.947134 4.085216 9.735279 1.947684 39 H 5.317697 3.599023 5.011924 11.585569 2.724557 40 H 7.604725 6.132478 5.880424 15.105304 4.740463 41 H 7.619026 5.367094 5.931102 14.054797 4.728656 42 H 6.418990 3.239036 2.154567 12.872218 4.037363 43 H 3.364248 7.402624 8.756318 7.762802 5.882144 44 H 7.112240 2.106055 2.154156 11.845716 5.001516 45 H 4.120757 8.301534 9.920943 5.643160 7.162971 46 H 2.462676 5.782361 7.942793 5.661710 4.860383 47 H 5.860905 9.682829 11.445797 3.501049 8.947061 48 H 4.858204 7.650181 9.798793 3.502963 7.255027 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304792 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242208 4.770085 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591965 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631042 6.185483 26 C 6.196922 6.730852 8.383475 6.644477 4.749359 27 C 5.242610 5.839997 7.099703 5.413407 4.136185 28 C 7.390584 7.856035 9.488036 7.724273 5.998895 29 C 6.607682 7.104829 8.370368 6.689976 5.524623 30 C 7.574717 8.026867 9.489837 7.751240 6.330706 31 C 8.951730 9.348251 10.790285 9.061106 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246710 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022419 45 H 6.384858 6.909145 8.651803 6.950493 4.881175 46 H 4.590373 5.244178 6.256794 4.654010 3.728595 47 H 8.329751 8.756529 10.470761 8.698835 6.895259 48 H 7.068121 7.532746 8.616783 7.017736 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043049 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850349 1.474339 9.307501 9.221420 25 C 4.972003 4.410593 7.279358 5.656805 5.155039 26 C 9.167892 9.211531 2.517488 10.536943 10.579182 27 C 8.153782 7.632911 2.490905 9.461272 9.008463 28 C 10.364842 10.207631 3.789930 11.727265 11.589185 29 C 9.476042 8.802710 3.773090 10.767135 10.168910 30 C 10.511091 10.032137 4.287210 11.839922 11.410734 31 C 11.858174 11.251392 5.718908 13.173079 12.621009 32 H 2.750480 3.871106 4.322418 3.982835 4.839315 33 H 4.150612 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925770 4.969521 5.108155 4.250590 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131287 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970527 7.982504 6.447434 5.625537 45 H 9.291756 9.602746 2.749722 10.662281 10.943903 46 H 7.394424 6.676393 2.679860 8.657711 8.040726 47 H 11.294667 11.236331 4.664060 12.665494 12.616454 48 H 9.813426 8.882848 4.639856 11.050955 10.217117 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829239 2.544865 9.850677 0.000000 25 C 2.098493 7.726477 5.711971 7.948389 0.000000 26 C 8.877211 3.035533 11.155168 1.407115 9.067928 27 C 7.977335 3.786963 9.813490 1.406565 7.738777 28 C 9.904027 4.421827 12.262283 2.431996 9.878271 29 C 9.103205 4.971237 11.050363 2.432367 8.668846 30 C 10.013344 5.234326 12.222433 2.813037 9.702574 31 C 11.233144 6.642328 13.495422 4.244750 10.769642 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666771 3.883867 34 H 2.655749 4.670651 5.116851 6.078346 4.152483 35 H 6.452474 4.889327 5.753959 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429293 6.650976 37 H 7.053862 4.629772 5.959652 5.384818 7.646226 38 H 3.704292 5.724641 5.156100 5.649565 3.172738 39 H 4.723206 7.343026 3.376873 7.483335 4.339571 40 H 5.104227 8.546828 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009631 5.209697 8.222030 3.157343 43 H 7.687294 1.079842 9.870390 2.952233 8.541919 44 H 3.143247 8.543544 6.314244 8.509139 1.081153 45 H 9.040846 2.737799 11.398052 2.167582 9.458949 46 H 7.373321 4.053388 8.911924 2.150086 7.029047 47 H 10.757149 5.080140 13.251014 3.414197 10.791286 48 H 9.418628 5.912398 11.202695 3.414756 8.755726 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751453 4.969833 6.850358 6.206436 7.053708 34 H 7.111156 6.530304 8.327099 7.835511 8.654854 35 H 6.278473 4.732861 7.223821 5.923418 7.078355 36 H 7.726441 6.404373 8.791225 7.649926 8.764959 37 H 6.548055 5.585582 7.652551 6.843496 7.788474 38 H 6.978005 5.294878 7.828803 6.367305 7.569191 39 H 8.874041 7.086656 9.762543 8.163970 9.453057 40 H 11.187058 10.279566 12.426384 11.612947 12.629384 41 H 11.281848 9.556415 12.219911 10.639970 11.934471 42 H 9.202236 8.531750 10.309930 9.714323 10.550345 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625782 8.149225 10.322738 8.955470 10.020530 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370994 3.258469 0.000000 34 H 10.015315 2.626676 1.778357 0.000000 35 H 8.323593 3.063800 4.285346 4.772424 0.000000 36 H 10.048722 2.501088 4.735473 4.551942 1.775492 37 H 9.102882 2.479090 4.868258 4.902487 1.773788 38 H 8.734732 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332202 4.555523 4.593097 3.573696 40 H 13.989384 4.506359 6.160431 4.656749 6.460749 41 H 13.082469 5.818785 6.625669 6.125802 5.584099 42 H 11.816752 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728046 5.461434 5.941633 44 H 10.988767 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947518 7.128828 6.743554 46 H 4.604688 5.593550 4.493782 6.030741 3.873514 47 H 2.681454 8.978770 7.732677 9.162543 8.243659 48 H 2.681888 8.068778 6.699125 8.357982 6.136593 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583466 6.725469 8.406025 9.388542 44 H 7.341776 8.396521 3.699605 4.735682 7.230593 45 H 8.036332 6.761511 7.502166 9.376743 11.223378 46 H 5.574409 4.970696 4.392892 6.073564 9.528896 47 H 9.776807 8.567557 8.855653 10.818034 13.326405 48 H 7.894958 7.254272 6.452387 8.137889 11.955061 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685639 0.000000 44 H 5.904999 4.173174 9.360455 0.000000 45 H 11.717494 9.243595 2.261379 10.099042 0.000000 46 H 8.541890 7.991273 4.803784 7.415911 4.302299 47 H 13.269024 11.115793 4.711871 11.241896 2.453859 48 H 10.584784 10.119085 6.354712 8.923393 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376022093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2626 2198. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000616 -0.000002674 -0.000001928 2 9 0.000000397 -0.000002363 -0.000000607 3 9 -0.000000074 0.000000567 -0.000000105 4 8 -0.000000243 0.000001282 0.000000507 5 7 -0.000000207 -0.000000971 0.000002548 6 7 0.000000173 -0.000000075 -0.000001260 7 7 -0.000000456 0.000000159 0.000003398 8 7 -0.000000505 -0.000001192 0.000004772 9 7 -0.000000376 0.000002909 -0.000000054 10 6 -0.000000011 -0.000000043 0.000000092 11 6 0.000000236 -0.000000417 -0.000001497 12 6 0.000000004 -0.000001253 0.000001176 13 6 -0.000000022 0.000000094 0.000000040 14 6 0.000000194 0.000000883 -0.000002536 15 6 0.000000286 -0.000000881 -0.000001451 16 6 0.000000202 -0.000001042 -0.000000299 17 6 -0.000000228 0.000001427 0.000000327 18 6 0.000000283 -0.000000808 -0.000001310 19 6 0.000000154 -0.000000928 -0.000000361 20 6 -0.000000244 0.000001607 0.000000278 21 6 -0.000000110 -0.000001996 0.000003477 22 6 0.000000489 -0.000002245 -0.000001719 23 6 -0.000000036 0.000000425 -0.000000058 24 6 0.000000129 -0.000000025 -0.000001078 25 6 -0.000000456 -0.000000063 0.000004489 26 6 0.000000260 -0.000000696 -0.000001250 27 6 -0.000000124 0.000001418 -0.000000632 28 6 0.000000117 0.000000056 -0.000000997 29 6 -0.000000241 0.000002184 -0.000000363 30 6 -0.000000119 0.000001513 -0.000000561 31 6 -0.000000266 0.000002282 -0.000000272 32 1 0.000000397 -0.000001329 -0.000001843 33 1 0.000000008 -0.000001322 0.000001255 34 1 0.000000210 -0.000002347 0.000000827 35 1 0.000000025 0.000001802 -0.000002179 36 1 0.000000158 0.000001209 -0.000002563 37 1 0.000000369 0.000000582 -0.000003615 38 1 -0.000000350 0.000001290 0.000001564 39 1 -0.000000385 0.000002334 0.000000576 40 1 0.000000323 -0.000001847 -0.000000618 41 1 -0.000000413 0.000002639 0.000000506 42 1 -0.000000004 -0.000002935 0.000003121 43 1 0.000000630 -0.000003033 -0.000001908 44 1 -0.000000787 0.000000870 0.000005377 45 1 0.000000440 -0.000001810 -0.000001651 46 1 -0.000000206 0.000001940 -0.000000464 47 1 0.000000207 -0.000000476 -0.000001164 48 1 -0.000000445 0.000003297 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005377 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000018 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= -1.50D-11 DEPred=-7.06D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.54360761D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 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D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-3.143621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785098 2.573016 2 9 0 -3.575944 -1.125950 1.748583 3 9 0 -7.051385 -1.125030 -1.411086 4 8 0 -0.882148 0.266438 -1.285301 5 7 0 -2.115591 2.064145 0.705494 6 7 0 1.549896 -1.023391 0.242609 7 7 0 -1.794346 2.768366 -0.416005 8 7 0 -3.442152 3.817351 0.726050 9 7 0 8.661456 1.011310 -1.651983 10 6 0 -1.571929 -0.220247 -0.149368 11 6 0 -0.893978 -1.578996 0.258533 12 6 0 -1.436426 0.809749 1.008312 13 6 0 -3.058003 -0.467619 -0.480733 14 6 0 -0.817067 -2.549937 -0.934180 15 6 0 0.478253 -1.405636 0.870546 16 6 0 -3.986881 -0.904010 0.469163 17 6 0 -3.548264 -0.266489 -1.777161 18 6 0 2.663828 -0.995032 1.065036 19 6 0 -5.327197 -1.132321 0.191433 20 6 0 -4.886034 -0.481846 -2.108333 21 6 0 -3.098638 2.706284 1.366349 22 6 0 2.423531 -1.376950 2.363748 23 6 0 -5.753535 -0.911340 -1.112615 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620982 3.804829 -0.356647 26 6 0 5.141468 -0.594459 1.261481 27 6 0 4.024920 -0.131220 -0.833875 28 6 0 6.350354 -0.188779 0.714242 29 6 0 5.229246 0.276397 -1.392260 30 6 0 6.403534 0.251203 -0.620688 31 6 0 7.648662 0.670279 -1.189754 32 1 0 -1.535274 -2.019414 1.026513 33 1 0 -0.376974 1.023146 1.163579 34 1 0 -1.864328 0.423988 1.932566 35 1 0 -0.165979 -2.147811 -1.711263 36 1 0 -1.809389 -2.719935 -1.358770 37 1 0 -0.415364 -3.512144 -0.605493 38 1 0 -1.066908 1.224723 -1.353730 39 1 0 -2.850959 0.060745 -2.538580 40 1 0 -6.007418 -1.468682 0.964112 41 1 0 -5.253120 -0.322714 -3.115599 42 1 0 -3.519733 2.338877 2.291380 43 1 0 3.112715 -1.438320 3.192794 44 1 0 -2.623620 4.572572 -1.117867 45 1 0 5.124523 -0.935511 2.290763 46 1 0 3.116997 -0.112123 -1.424294 47 1 0 7.255036 -0.211817 1.311679 48 1 0 5.267172 0.615154 -2.421820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463826 0.000000 3 F 8.794692 4.697042 0.000000 4 O 4.668649 4.289491 6.325464 0.000000 5 N 5.155651 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759399 3.148493 4.814866 7 N 6.016605 4.798461 6.617037 2.801325 1.362676 8 N 7.243453 5.049722 6.482364 4.817482 2.198617 9 N 9.385264 12.879662 15.859236 9.579649 11.082008 10 C 3.912036 2.904925 5.695174 1.415275 2.498960 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743189 2.978669 6.412849 2.421378 1.458243 13 C 5.064396 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103213 6.412841 2.838924 5.066009 15 C 1.767061 4.157607 7.872741 3.048639 4.335279 16 C 5.267599 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278466 10.026637 4.437267 5.686008 19 C 6.570213 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043805 3.880714 6.165819 4.230475 1.347388 22 C 1.724365 6.036153 10.202298 5.190742 5.932502 23 C 7.535929 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188020 5.226917 6.624421 25 C 7.160304 5.445781 6.711470 4.050451 2.100844 26 C 4.724800 8.747172 12.493590 6.596301 7.748690 27 C 4.999352 8.088988 11.135770 4.943808 6.700385 28 C 6.102536 10.023949 13.601478 7.517611 8.760592 29 C 6.319481 9.453193 12.360351 6.112339 7.844951 30 C 6.795676 10.348912 13.548195 7.315949 8.810278 31 C 8.223335 11.741041 14.810926 8.540898 10.043678 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341913 3.897981 7.469360 2.612435 2.077573 34 H 3.490571 2.316417 6.362785 3.368110 2.063723 35 H 4.398457 4.964131 6.967425 2.554005 5.232807 36 H 4.789700 3.913713 5.479506 3.127874 5.219422 37 H 3.803960 4.607045 7.098174 3.867519 5.975321 38 H 5.274529 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964486 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950934 3.507537 6.178954 4.903519 2.135913 43 H 2.456338 6.849926 11.162563 6.238467 6.766765 44 H 8.093218 6.449543 7.221756 4.647962 3.142443 45 H 4.454132 8.719424 12.727622 7.093167 7.995640 46 H 4.932210 7.475992 10.218716 4.019427 6.054099 47 H 6.799630 10.878266 14.591817 8.554929 9.662097 48 H 7.142310 9.930982 12.481854 6.263180 8.147691 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674206 12.650147 0.000000 10 C 3.247226 3.008716 4.535007 10.416177 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586756 2.448054 3.626055 10.444377 1.555466 13 C 4.697322 3.474568 4.468206 11.870332 1.542534 14 C 3.052489 5.432120 7.084475 10.150868 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367731 4.759619 12.967194 2.584977 17 C 5.535667 3.760229 4.791145 12.277040 2.560811 18 C 1.384932 6.019299 7.781833 6.883250 4.474004 19 C 6.878146 5.297677 5.323388 14.271501 3.879441 20 C 6.873237 4.794412 5.348047 13.637164 3.858662 21 C 6.064828 2.209483 1.327574 12.259000 3.632192 22 C 2.321093 6.534613 8.004315 7.793689 4.859775 23 C 7.428949 5.449833 5.575275 14.552644 4.346410 24 C 2.463842 6.714888 8.607158 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695086 4.164699 26 C 3.757855 7.888476 9.665882 4.843251 6.870242 27 C 2.842628 6.515065 8.589630 4.844805 5.639255 28 C 4.895244 8.738323 10.580283 3.518583 7.969277 29 C 4.230824 7.516238 9.603059 3.519604 6.931625 30 C 5.091923 8.578067 10.557871 2.596063 8.003275 31 C 6.489617 9.704177 11.686767 1.164350 9.321735 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957926 2.747694 4.170651 9.466823 2.167435 34 H 4.075265 3.319155 3.931936 11.134903 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089923 5.568705 7.053261 11.119656 2.787020 37 H 3.282592 6.432908 8.040892 10.195363 3.518846 38 H 3.801313 1.947133 4.085216 9.735274 1.947685 39 H 5.317695 3.599023 5.011927 11.585565 2.724557 40 H 7.604725 6.132477 5.880425 15.105303 4.740463 41 H 7.619024 5.367094 5.931105 14.054793 4.728656 42 H 6.418991 3.239036 2.154567 12.872214 4.037364 43 H 3.364248 7.402627 8.756322 7.762801 5.882146 44 H 7.112238 2.106055 2.154156 11.845708 5.001516 45 H 4.120755 8.301569 9.920985 5.643160 7.162982 46 H 2.462678 5.782313 7.942743 5.661710 4.860366 47 H 5.860904 9.682856 11.445829 3.501049 8.947069 48 H 4.858205 7.650141 9.798749 3.502963 7.255015 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837469 4.511115 17 C 3.593322 3.657460 1.400548 3.658442 4.951854 18 C 3.694516 4.480238 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859827 5.851423 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472464 22 C 3.934288 4.638763 6.242209 4.770084 2.452465 23 C 5.093241 5.108612 2.803935 5.204378 6.558387 24 C 4.961558 5.591966 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196920 6.730867 8.383479 6.644468 4.749358 27 C 5.242611 5.839981 7.099696 5.413418 4.136186 28 C 7.390583 7.856047 9.488040 7.724266 5.998894 29 C 6.607683 7.104815 8.370361 6.689986 5.524623 30 C 7.574717 8.026866 9.489835 7.751241 6.330706 31 C 8.951730 9.348249 10.790283 9.061108 7.743966 32 H 1.093170 2.830947 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156437 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775409 39 H 3.787132 3.891318 2.134659 3.677836 4.985586 40 H 5.163069 5.107560 3.433475 5.631374 6.486653 41 H 5.653771 5.732039 3.432499 5.421963 7.064751 42 H 5.135834 2.885250 3.971678 6.450515 5.658979 43 H 4.968226 5.524532 7.246711 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384856 6.909172 8.651812 6.950476 4.881174 46 H 4.590375 5.244147 6.256781 4.654032 3.728596 47 H 8.329750 8.756548 10.470767 8.698824 6.895259 48 H 7.068123 7.532722 8.616772 7.017752 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870150 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855403 4.591491 5.043051 22 C 6.701232 7.351367 1.374866 8.053111 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850348 1.474339 9.307501 9.221418 25 C 4.972003 4.410594 7.279359 5.656805 5.155040 26 C 9.167897 9.211534 2.517488 10.536947 10.579183 27 C 8.153776 7.632903 2.490905 9.461267 9.008457 28 C 10.364846 10.207633 3.789930 11.727268 11.589186 29 C 9.476036 8.802702 3.773090 10.767129 10.168903 30 C 10.511090 10.032134 4.287209 11.839921 11.410731 31 C 11.858172 11.251389 5.718907 13.173078 12.621006 32 H 2.750480 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513114 3.650922 5.485966 5.770791 34 H 2.900062 4.132128 4.823943 4.176734 5.126413 35 H 4.571716 3.870861 4.128504 5.593715 5.021158 36 H 3.373484 3.036138 5.372131 4.159161 3.877710 37 H 4.551152 4.660703 4.313693 5.515864 5.606080 38 H 4.047306 2.925771 4.969521 5.108156 4.250592 39 H 3.356723 1.083086 6.671851 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978184 3.405497 1.083817 42 H 3.749002 4.831333 7.131290 4.441388 5.401919 43 H 7.622854 8.392991 2.219315 8.962920 9.643484 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291765 9.602752 2.749721 10.662288 10.943908 46 H 7.394413 6.676380 2.679861 8.657702 8.040716 47 H 11.294674 11.236335 4.664059 12.665500 12.616457 48 H 9.813416 8.882837 4.639856 11.050947 10.217107 21 22 23 24 25 21 C 0.000000 22 C 6.939882 0.000000 23 C 5.126494 8.897545 0.000000 24 C 7.829240 2.544865 9.850677 0.000000 25 C 2.098493 7.726481 5.711972 7.948389 0.000000 26 C 8.877232 3.035534 11.155170 1.407115 9.067949 27 C 7.977312 3.786962 9.813484 1.406565 7.738750 28 C 9.904044 4.421827 12.262284 2.431996 9.878288 29 C 9.103183 4.971237 11.050358 2.432367 8.668818 30 C 10.013342 5.234325 12.222431 2.813037 9.702570 31 C 11.233140 6.642327 13.495420 4.244750 10.769636 32 H 4.989170 4.227658 4.857718 5.705385 6.083888 33 H 3.206482 3.878620 6.150667 4.666773 3.883867 34 H 2.655749 4.670657 5.116851 6.078348 4.152483 35 H 6.452474 4.889326 5.753957 4.937972 6.579966 36 H 6.207438 5.794684 4.346020 6.429293 6.650976 37 H 7.053862 4.629770 5.959650 5.384819 7.646226 38 H 3.704292 5.724641 5.156101 5.649563 3.172738 39 H 4.723208 7.343026 3.376873 7.483333 4.339572 40 H 5.104227 8.546830 2.165152 10.016717 6.404863 41 H 5.822755 9.490291 2.146821 9.898793 5.619304 42 H 1.080736 7.009636 5.209699 8.222032 3.157343 43 H 7.687298 1.079842 9.870392 2.952233 8.541922 44 H 3.143247 8.543547 6.314245 8.509138 1.081153 45 H 9.040885 2.737800 11.398057 2.167582 9.458988 46 H 7.373278 4.053387 8.911915 2.150086 7.028996 47 H 10.757178 5.080140 13.251017 3.414197 10.791316 48 H 9.418590 5.912397 11.202686 3.414756 8.755681 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751471 4.969814 6.850372 6.206420 7.053707 34 H 7.111171 6.530291 8.327112 7.835499 8.654854 35 H 6.278463 4.732873 7.223813 5.923429 7.078356 36 H 7.726433 6.404383 8.791219 7.649935 8.764960 37 H 6.548042 5.585600 7.652541 6.843513 7.788477 38 H 6.978014 5.294860 7.828810 6.367289 7.569187 39 H 8.874043 7.086648 9.762544 8.163962 9.453053 40 H 11.187062 10.279561 12.426388 11.612942 12.629383 41 H 11.281849 9.556409 12.219911 10.639964 11.934468 42 H 9.202258 8.531728 10.309948 9.714302 10.550343 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625803 8.149196 10.322756 8.955441 10.020525 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370993 3.258468 0.000000 34 H 10.015314 2.626674 1.778357 0.000000 35 H 8.323594 3.063800 4.285347 4.772424 0.000000 36 H 10.048723 2.501089 4.735473 4.551940 1.775492 37 H 9.102886 2.479090 4.868259 4.902487 1.773788 38 H 8.734727 4.050845 2.617917 3.475169 3.509058 39 H 10.603438 4.332202 4.555524 4.593097 3.573694 40 H 13.989382 4.506360 6.160430 4.656748 6.460747 41 H 13.082465 5.818785 6.625670 6.125801 5.584097 42 H 11.816749 4.953046 3.588874 2.556543 6.884706 43 H 6.650393 5.160837 4.728050 5.461439 5.941632 44 H 10.988760 7.016918 4.780255 5.205038 7.180228 45 H 4.589535 6.864843 5.947550 7.128855 6.743537 46 H 4.604688 5.593553 4.493745 6.030715 3.873540 47 H 2.681454 8.978768 7.732700 9.162563 8.243647 48 H 2.681888 8.068780 6.699099 8.357961 6.136611 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958313 6.157148 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381975 4.737903 43 H 6.825422 5.583464 6.725469 8.406025 9.388545 44 H 7.341775 8.396521 3.699605 4.735683 7.230593 45 H 8.036317 6.761485 7.502184 9.376747 11.223386 46 H 5.574429 4.970730 4.392857 6.073550 9.528887 47 H 9.776797 8.567540 8.855665 10.818037 13.326411 48 H 7.894974 7.254298 6.452361 8.137878 11.955053 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685644 0.000000 44 H 5.905000 4.173174 9.360457 0.000000 45 H 11.717497 9.243634 2.261382 10.099082 0.000000 46 H 8.541880 7.991233 4.803782 7.415858 4.302299 47 H 13.269026 11.115823 4.711871 11.241927 2.453860 48 H 10.584775 10.119050 6.354710 8.923343 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376429400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2774 1522. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000599 -0.000002781 -0.000001924 2 9 0.000000395 -0.000002373 -0.000000595 3 9 -0.000000040 0.000000573 -0.000000099 4 8 -0.000000243 0.000001210 0.000000532 5 7 -0.000000223 -0.000001203 0.000002687 6 7 0.000000181 -0.000000131 -0.000001205 7 7 -0.000000347 0.000000353 0.000003396 8 7 -0.000000329 -0.000001334 0.000004670 9 7 -0.000000413 0.000002899 -0.000000044 10 6 0.000000012 -0.000000082 0.000000025 11 6 0.000000247 -0.000000430 -0.000001460 12 6 0.000000015 -0.000001373 0.000001167 13 6 0.000000001 0.000000099 0.000000108 14 6 0.000000195 0.000000908 -0.000002490 15 6 0.000000274 -0.000000776 -0.000001494 16 6 0.000000169 -0.000001036 -0.000000329 17 6 -0.000000224 0.000001431 0.000000306 18 6 0.000000289 -0.000000815 -0.000001430 19 6 0.000000178 -0.000000926 -0.000000365 20 6 -0.000000238 0.000001615 0.000000266 21 6 -0.000000209 -0.000001721 0.000003462 22 6 0.000000507 -0.000002150 -0.000001747 23 6 -0.000000098 0.000000403 -0.000000027 24 6 0.000000133 -0.000000039 -0.000001074 25 6 -0.000000717 0.000000070 0.000004501 26 6 0.000000162 -0.000000694 -0.000001296 27 6 -0.000000125 0.000001386 -0.000000537 28 6 0.000000123 0.000000039 -0.000000933 29 6 -0.000000346 0.000002170 -0.000000415 30 6 -0.000000185 0.000001481 -0.000000518 31 6 -0.000000084 0.000002341 -0.000000335 32 1 0.000000391 -0.000001323 -0.000001856 33 1 0.000000042 -0.000001313 0.000001249 34 1 0.000000212 -0.000002325 0.000000833 35 1 0.000000036 0.000001799 -0.000002200 36 1 0.000000162 0.000001202 -0.000002568 37 1 0.000000378 0.000000581 -0.000003627 38 1 -0.000000390 0.000001306 0.000001559 39 1 -0.000000382 0.000002352 0.000000557 40 1 0.000000322 -0.000001844 -0.000000627 41 1 -0.000000407 0.000002644 0.000000500 42 1 0.000000043 -0.000002957 0.000003098 43 1 0.000000634 -0.000003038 -0.000001858 44 1 -0.000000769 0.000000820 0.000005412 45 1 0.000000452 -0.000001773 -0.000001635 46 1 -0.000000187 0.000001918 -0.000000472 47 1 0.000000220 -0.000000443 -0.000001161 48 1 -0.000000418 0.000003281 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005412 RMS 0.000001477 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 0.000000036 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= 3.23D-11 DEPred=-3.14D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.09666912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07130 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 -0.00000 0.00000 -0.00000 -0.00000 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 1.10063 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0.00000 0.00000 0.00000 3.13830 D30 -0.92237 0.00000 0.00000 0.00000 0.00000 -0.92236 D31 1.25291 0.00000 0.00000 0.00000 0.00000 1.25291 D32 -2.98311 -0.00000 0.00000 0.00000 0.00000 -2.98310 D33 -2.99005 0.00000 0.00000 0.00000 0.00000 -2.99005 D34 -0.81478 0.00000 0.00000 0.00000 0.00000 -0.81478 D35 1.23239 -0.00000 0.00000 0.00000 0.00000 1.23240 D36 1.17194 0.00000 0.00000 0.00000 0.00000 1.17194 D37 -2.93598 0.00000 0.00000 0.00000 0.00000 -2.93597 D38 -0.88880 -0.00000 0.00000 0.00000 0.00000 -0.88880 D39 1.14987 0.00000 0.00000 0.00000 0.00000 1.14987 D40 -0.93642 -0.00000 0.00000 0.00000 0.00000 -0.93642 D41 -3.03654 0.00000 0.00000 0.00000 0.00000 -3.03653 D42 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D43 1.11043 -0.00000 0.00000 0.00000 0.00000 1.11044 D44 -0.98968 0.00000 0.00000 0.00000 0.00000 -0.98968 D45 -0.97639 0.00000 0.00000 0.00000 0.00000 -0.97639 D46 -3.06268 -0.00000 0.00000 0.00000 0.00000 -3.06268 D47 1.12039 0.00000 0.00000 0.00000 0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 -0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96327 -0.00000 0.00000 -0.00001 -0.00001 1.96327 D64 -1.21808 -0.00000 0.00000 -0.00001 -0.00001 -1.21809 D65 -2.13020 -0.00000 0.00000 -0.00001 -0.00001 -2.13021 D66 0.97163 -0.00000 0.00000 -0.00001 -0.00001 0.97162 D67 -0.07371 -0.00000 0.00000 -0.00001 -0.00001 -0.07372 D68 3.02812 -0.00000 0.00000 -0.00001 -0.00001 3.02811 D69 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D70 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D71 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D72 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D73 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D74 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12971 -0.00000 0.00000 -0.00000 -0.00000 -3.12971 D77 -3.13884 0.00000 0.00000 -0.00000 -0.00000 -3.13884 D78 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D79 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D80 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D81 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D82 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D83 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13865 D87 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D88 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D89 -3.07697 -0.00000 0.00000 -0.00006 -0.00006 -3.07703 D90 0.06527 -0.00000 0.00000 -0.00006 -0.00006 0.06522 D91 0.06716 -0.00000 0.00000 -0.00006 -0.00006 0.06710 D92 -3.07378 -0.00000 0.00000 -0.00006 -0.00006 -3.07384 D93 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D102 0.00816 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.229044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785104 2.573004 2 9 0 -3.575939 -1.125962 1.748578 3 9 0 -7.051389 -1.125022 -1.411081 4 8 0 -0.882153 0.266448 -1.285303 5 7 0 -2.115591 2.064142 0.705508 6 7 0 1.549897 -1.023393 0.242601 7 7 0 -1.794347 2.768372 -0.415986 8 7 0 -3.442158 3.817343 0.726076 9 7 0 8.661465 1.011292 -1.651981 10 6 0 -1.571930 -0.220245 -0.149371 11 6 0 -0.893977 -1.578996 0.258519 12 6 0 -1.436424 0.809744 1.008315 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817063 -2.549928 -0.934201 15 6 0 0.478253 -1.405638 0.870535 16 6 0 -3.986879 -0.904014 0.469161 17 6 0 -3.548270 -0.266476 -1.777160 18 6 0 2.663827 -0.995032 1.065031 19 6 0 -5.327197 -1.132324 0.191433 20 6 0 -4.886040 -0.481831 -2.108329 21 6 0 -3.098640 2.706274 1.366367 22 6 0 2.423527 -1.376951 2.363742 23 6 0 -5.753538 -0.911333 -1.112612 24 6 0 3.958285 -0.571921 0.500202 25 6 0 -2.620988 3.804831 -0.356623 26 6 0 5.141454 -0.594393 1.261503 27 6 0 4.024937 -0.131289 -0.833899 28 6 0 6.350343 -0.188718 0.714265 29 6 0 5.229265 0.276323 -1.392283 30 6 0 6.403539 0.251194 -0.620688 31 6 0 7.648670 0.670265 -1.189752 32 1 0 -1.535273 -2.019421 1.026495 33 1 0 -0.376971 1.023141 1.163579 34 1 0 -1.864322 0.423977 1.932569 35 1 0 -0.165977 -2.147794 -1.711281 36 1 0 -1.809385 -2.719925 -1.358792 37 1 0 -0.415357 -3.512136 -0.605522 38 1 0 -1.066914 1.224733 -1.353727 39 1 0 -2.850967 0.060765 -2.538578 40 1 0 -6.007415 -1.468690 0.964111 41 1 0 -5.253128 -0.322692 -3.115593 42 1 0 -3.519732 2.338859 2.291396 43 1 0 3.112708 -1.438325 3.192790 44 1 0 -2.623628 4.572580 -1.117837 45 1 0 5.124497 -0.935385 2.290805 46 1 0 3.117025 -0.112241 -1.424335 47 1 0 7.255014 -0.211704 1.311720 48 1 0 5.267203 0.615026 -2.421860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463815 0.000000 3 F 8.794686 4.697042 0.000000 4 O 4.668648 4.289490 6.325463 0.000000 5 N 5.155641 3.660243 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148499 4.814868 7 N 6.016598 4.798463 6.617040 2.801328 1.362676 8 N 7.243443 5.049720 6.482358 4.817481 2.198617 9 N 9.385265 12.879663 15.859245 9.579660 11.082020 10 C 3.912032 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868410 12 C 3.743181 2.978670 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950442 14 C 3.921304 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157602 7.872740 3.048640 4.335277 16 C 5.267591 1.361999 3.602135 3.753326 3.516750 17 C 6.308915 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278461 10.026637 4.437271 5.686004 19 C 6.570205 2.343426 2.353921 4.888326 4.560272 20 C 7.450212 4.123955 2.364018 4.155528 4.698408 21 C 6.043794 3.880713 6.165815 4.230475 1.347388 22 C 1.724365 6.036143 10.202294 5.190742 5.932491 23 C 7.535923 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657019 11.188023 5.226924 6.624421 25 C 7.160297 5.445781 6.711467 4.050451 2.100845 26 C 4.724799 8.747157 12.493586 6.596295 7.748654 27 C 4.999353 8.088998 11.135782 4.943833 6.700431 28 C 6.102536 10.023936 13.601477 7.517608 8.760564 29 C 6.319482 9.453203 12.360364 6.112362 7.844994 30 C 6.795677 10.348911 13.548202 7.315958 8.810286 31 C 8.223336 11.741042 14.810934 8.540909 10.043689 32 H 2.778626 2.341792 6.096661 3.316047 4.137062 33 H 3.341906 3.897982 7.469359 2.612434 2.077573 34 H 3.490559 2.316419 6.362787 3.368110 2.063723 35 H 4.398461 4.964132 6.967430 2.554003 5.232807 36 H 4.789702 3.913717 5.479512 3.127872 5.219424 37 H 3.803965 4.607048 7.098180 3.867518 5.975321 38 H 5.274527 4.630904 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964476 2.577775 2.617161 5.859939 5.262516 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950921 3.507534 6.178949 4.903518 2.135913 43 H 2.456337 6.849914 11.162556 6.238467 6.766754 44 H 8.093212 6.449544 7.221753 4.647962 3.142443 45 H 4.454132 8.719399 12.727613 7.093151 7.995574 46 H 4.932212 7.476013 10.218734 4.019472 6.054183 47 H 6.799630 10.878247 14.591812 8.554919 9.662050 48 H 7.142311 9.931000 12.481873 6.263214 8.147761 6 7 8 9 10 6 N 0.000000 7 N 5.098548 0.000000 8 N 6.970444 2.262725 0.000000 9 N 7.635691 10.674222 12.650168 0.000000 10 C 3.247229 3.008718 4.535005 10.416184 0.000000 11 C 2.506286 4.490572 5.986010 10.082959 1.572324 12 C 3.586757 2.448054 3.626056 10.444384 1.555467 13 C 4.697325 3.474570 4.468202 11.870339 1.542534 14 C 3.052486 5.432122 7.084474 10.150862 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542695 4.367734 4.759615 12.967199 2.584976 17 C 5.535672 3.760231 4.791140 12.277051 2.560811 18 C 1.384932 6.019297 7.781831 6.883251 4.474004 19 C 6.878147 5.297680 5.323384 14.271507 3.879441 20 C 6.873241 4.794414 5.348041 13.637176 3.858661 21 C 6.064830 2.209483 1.327574 12.259015 3.632191 22 C 2.321093 6.534604 8.004305 7.793690 4.859772 23 C 7.428951 5.449836 5.575269 14.552653 4.346410 24 C 2.463842 6.714890 8.607161 5.409099 5.579328 25 C 6.408362 1.327067 1.358938 11.695108 4.164698 26 C 3.757857 7.888441 9.665841 4.843252 6.870232 27 C 2.842626 6.515118 8.589687 4.844805 5.639274 28 C 4.895245 8.738296 10.580251 3.518584 7.969270 29 C 4.230822 7.516289 9.603116 3.519605 6.931642 30 C 5.091923 8.578078 10.557885 2.596063 8.003280 31 C 6.489618 9.704192 11.686785 1.164350 9.321741 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957925 2.747692 4.170653 9.466829 2.167434 34 H 4.075263 3.319155 3.931936 11.134906 2.198861 35 H 2.833047 5.338359 7.228895 9.375877 2.851616 36 H 4.089921 5.568708 7.053261 11.119651 2.787021 37 H 3.282587 6.432909 8.040891 10.195351 3.518846 38 H 3.801320 1.947136 4.085216 9.735289 1.947684 39 H 5.317702 3.599025 5.011921 11.585579 2.724557 40 H 7.604725 6.132480 5.880421 15.105307 4.740463 41 H 7.619029 5.367096 5.931097 14.054806 4.728656 42 H 6.418991 3.239035 2.154567 12.872227 4.037362 43 H 3.364248 7.402618 8.756312 7.762804 5.882142 44 H 7.112244 2.106055 2.154156 11.845734 5.001516 45 H 4.120759 8.301502 9.920906 5.643160 7.162962 46 H 2.462674 5.782411 7.942844 5.661711 4.860401 47 H 5.860906 9.682808 11.445771 3.501050 8.947056 48 H 4.858203 7.650224 9.798842 3.502963 7.255042 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837472 4.511112 17 C 3.593323 3.657460 1.400549 3.658445 4.951854 18 C 3.694516 4.480233 5.950371 4.304792 2.232299 19 C 4.456170 4.424595 2.458227 4.859831 5.851421 20 C 4.768890 4.825090 2.447648 4.712979 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638754 6.242205 4.770087 2.452464 23 C 5.093242 5.108612 2.803936 5.204383 6.558386 24 C 4.961558 5.591964 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185483 26 C 6.196923 6.730838 8.383471 6.644484 4.749360 27 C 5.242609 5.840014 7.099711 5.413395 4.136185 28 C 7.390585 7.856024 9.488035 7.724277 5.998895 29 C 6.607681 7.104845 8.370377 6.689965 5.524622 30 C 7.574717 8.026870 9.489841 7.751237 6.330706 31 C 8.951730 9.348255 10.790290 9.061103 7.743967 32 H 1.093170 2.830949 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591572 34 H 2.784944 1.089108 2.836167 4.261365 3.156433 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787133 3.891318 2.134660 3.677840 4.985588 40 H 5.163069 5.107561 3.433475 5.631378 6.486650 41 H 5.653772 5.732038 3.432499 5.421967 7.064752 42 H 5.135832 2.885249 3.971674 6.450514 5.658974 43 H 4.968225 5.524522 7.246706 5.806102 3.512021 44 H 6.536661 4.482066 5.098838 7.350341 7.022420 45 H 6.384861 6.909120 8.651796 6.950507 4.881177 46 H 4.590371 5.244210 6.256809 4.653987 3.728594 47 H 8.329752 8.756512 10.470756 8.698844 6.895260 48 H 7.068119 7.532771 8.616796 7.017718 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824673 4.349847 6.855399 4.591488 5.043047 22 C 6.701225 7.351366 1.374866 8.053104 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850353 1.474339 9.307500 9.221423 25 C 4.972002 4.410591 7.279359 5.656804 5.155037 26 C 9.167887 9.211531 2.517488 10.536938 10.579182 27 C 8.153789 7.632921 2.490905 9.461278 9.008472 28 C 10.364839 10.207633 3.789930 11.727262 11.589187 29 C 9.476048 8.802720 3.773090 10.767141 10.168919 30 C 10.511092 10.032143 4.287210 11.839925 11.410740 31 C 11.858176 11.251399 5.718908 13.173082 12.621017 32 H 2.750478 3.871105 4.322418 3.982833 4.839313 33 H 4.150612 4.513113 3.650916 5.485966 5.770790 34 H 2.900064 4.132129 4.823935 4.176736 5.126414 35 H 4.571719 3.870866 4.128506 5.593719 5.021163 36 H 3.373489 3.036143 5.372132 4.159167 3.877716 37 H 4.551155 4.660706 4.313692 5.515869 5.606084 38 H 4.047306 2.925769 4.969524 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168203 8.978187 3.405497 1.083817 42 H 3.748999 4.831328 7.131284 4.441383 5.401913 43 H 7.622846 8.392989 2.219316 8.962911 9.643481 44 H 5.862601 4.970526 7.982506 6.447433 5.625535 45 H 9.291746 9.602742 2.749723 10.662272 10.943900 46 H 7.394436 6.676408 2.679860 8.657722 8.040739 47 H 11.294661 11.236330 4.664060 12.665489 12.616454 48 H 9.813436 8.882863 4.639856 11.050966 10.217130 21 22 23 24 25 21 C 0.000000 22 C 6.939871 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829240 2.544865 9.850679 0.000000 25 C 2.098493 7.726473 5.711970 7.948393 0.000000 26 C 8.877192 3.035533 11.155166 1.407115 9.067911 27 C 7.977360 3.786964 9.813497 1.406565 7.738808 28 C 9.904013 4.421827 12.262282 2.431996 9.878259 29 C 9.103231 4.971238 11.050371 2.432367 8.668878 30 C 10.013351 5.234326 12.222437 2.813037 9.702585 31 C 11.233153 6.642328 13.495428 4.244750 10.769656 32 H 4.989170 4.227658 4.857715 5.705385 6.083889 33 H 3.206484 3.878611 6.150667 4.666770 3.883868 34 H 2.655749 4.670643 5.116852 6.078343 4.152483 35 H 6.452473 4.889330 5.753962 4.937972 6.579964 36 H 6.207439 5.794686 4.346027 6.429292 6.650976 37 H 7.053862 4.629774 5.959655 5.384815 7.646226 38 H 3.704292 5.724641 5.156100 5.649570 3.172739 39 H 4.723204 7.343028 3.376873 7.483341 4.339569 40 H 5.104225 8.546822 2.165152 10.016716 6.404862 41 H 5.822750 9.490290 2.146821 9.898799 5.619299 42 H 1.080736 7.009623 5.209694 8.222029 3.157344 43 H 7.687286 1.079842 9.870386 2.952234 8.541914 44 H 3.143247 8.543541 6.314243 8.509144 1.081153 45 H 9.040810 2.737798 11.398047 2.167582 9.458914 46 H 7.373366 4.053389 8.911936 2.150086 7.029101 47 H 10.757124 5.080139 13.251011 3.414197 10.791262 48 H 9.418668 5.912399 11.202707 3.414756 8.755777 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541877 8.419836 33 H 5.751437 4.969851 6.850346 6.206453 7.053710 34 H 7.111140 6.530317 8.327087 7.835523 8.654854 35 H 6.278481 4.732848 7.223827 5.923406 7.078353 36 H 7.726448 6.404363 8.791230 7.649916 8.764956 37 H 6.548066 5.585562 7.652558 6.843477 7.788468 38 H 6.977999 5.294900 7.828801 6.367326 7.569200 39 H 8.874043 7.086668 9.762547 8.163982 9.453065 40 H 11.187052 10.279571 12.426380 11.612952 12.629385 41 H 11.281850 9.556425 12.219914 10.639981 11.934479 42 H 9.202217 8.531772 10.309916 9.714345 10.550350 43 H 2.925389 4.330673 4.264608 5.333172 5.312876 44 H 9.625766 8.149259 10.322728 8.955506 10.020543 45 H 1.084447 3.408720 2.132062 3.878705 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258471 0.000000 34 H 10.015316 2.626677 1.778357 0.000000 35 H 8.323590 3.063800 4.285343 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551944 1.775492 37 H 9.102875 2.479090 4.868257 4.902488 1.773788 38 H 8.734742 4.050846 2.617917 3.475170 3.509056 39 H 10.603452 4.332202 4.555523 4.593097 3.573698 40 H 13.989386 4.506357 6.160431 4.656750 6.460751 41 H 13.082477 5.818783 6.625668 6.125802 5.584102 42 H 11.816759 4.953045 3.588876 2.556543 6.884705 43 H 6.650396 5.160836 4.728041 5.461425 5.941636 44 H 10.988783 7.016919 4.780256 5.205038 7.180226 45 H 4.589535 6.864849 5.947488 7.128800 6.743571 46 H 4.604688 5.593548 4.493818 6.030767 3.873489 47 H 2.681454 8.978771 7.732657 9.162524 8.243670 48 H 2.681888 8.068776 6.699152 8.358003 6.136574 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839655 0.000000 39 H 3.195156 4.736509 2.437528 0.000000 40 H 4.958319 6.157153 6.085677 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381971 4.737899 43 H 6.825423 5.583468 6.725469 8.406026 9.388535 44 H 7.341776 8.396520 3.699606 4.735680 7.230592 45 H 8.036346 6.761534 7.502152 9.376741 11.223369 46 H 5.574390 4.970660 4.392929 6.073581 9.528905 47 H 9.776816 8.567571 8.855645 10.818035 13.326398 48 H 7.894942 7.254243 6.452417 8.137906 11.955070 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536961 7.685629 0.000000 44 H 5.904996 4.173174 9.360451 0.000000 45 H 11.717493 9.243559 2.261376 10.099008 0.000000 46 H 8.541903 7.991313 4.803786 7.415968 4.302299 47 H 13.269026 11.115768 4.711870 11.241872 2.453859 48 H 10.584798 10.119122 6.354715 8.923449 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691313 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375591230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2430 665. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000558 -0.000002489 -0.000001919 2 9 0.000000360 -0.000002362 -0.000000623 3 9 -0.000000107 0.000000564 -0.000000109 4 8 -0.000000196 0.000001307 0.000000461 5 7 -0.000000101 -0.000000874 0.000002614 6 7 0.000000126 0.000000055 -0.000001196 7 7 -0.000000589 -0.000000055 0.000003117 8 7 -0.000000487 -0.000001152 0.000004696 9 7 -0.000000394 0.000002911 -0.000000027 10 6 -0.000000010 -0.000000038 0.000000232 11 6 0.000000204 -0.000000368 -0.000001464 12 6 0.000000079 -0.000001168 0.000001187 13 6 -0.000000058 0.000000102 -0.000000117 14 6 0.000000193 0.000000833 -0.000002594 15 6 0.000000379 -0.000001099 -0.000001505 16 6 0.000000170 -0.000001081 -0.000000212 17 6 -0.000000248 0.000001423 0.000000327 18 6 0.000000245 -0.000000779 -0.000001256 19 6 0.000000157 -0.000000921 -0.000000341 20 6 -0.000000274 0.000001591 0.000000308 21 6 -0.000000162 -0.000002118 0.000003395 22 6 0.000000533 -0.000002392 -0.000001712 23 6 0.000000048 0.000000453 -0.000000113 24 6 0.000000150 -0.000000006 -0.000001100 25 6 -0.000000375 0.000000020 0.000004765 26 6 0.000000347 -0.000000683 -0.000001265 27 6 -0.000000118 0.000001451 -0.000000701 28 6 0.000000074 0.000000041 -0.000001002 29 6 -0.000000202 0.000002176 -0.000000288 30 6 -0.000000127 0.000001510 -0.000000554 31 6 -0.000000315 0.000002263 -0.000000295 32 1 0.000000436 -0.000001316 -0.000001854 33 1 -0.000000013 -0.000001309 0.000001268 34 1 0.000000202 -0.000002367 0.000000799 35 1 0.000000022 0.000001821 -0.000002166 36 1 0.000000139 0.000001220 -0.000002565 37 1 0.000000348 0.000000588 -0.000003601 38 1 -0.000000328 0.000001304 0.000001600 39 1 -0.000000371 0.000002319 0.000000606 40 1 0.000000324 -0.000001851 -0.000000611 41 1 -0.000000429 0.000002637 0.000000509 42 1 -0.000000051 -0.000002928 0.000003150 43 1 0.000000651 -0.000003030 -0.000001949 44 1 -0.000000781 0.000000851 0.000005375 45 1 0.000000429 -0.000001825 -0.000001645 46 1 -0.000000197 0.000001945 -0.000000459 47 1 0.000000210 -0.000000475 -0.000001170 48 1 -0.000000449 0.000003305 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005375 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000047 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= -9.09D-12 DEPred=-1.23D-11 R= 7.40D-01 Trust test= 7.40D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.79911239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 -0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 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0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07130 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.677606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785098 2.573018 2 9 0 -3.575947 -1.125948 1.748583 3 9 0 -7.051385 -1.125030 -1.411089 4 8 0 -0.882147 0.266436 -1.285299 5 7 0 -2.115591 2.064145 0.705493 6 7 0 1.549895 -1.023391 0.242611 7 7 0 -1.794346 2.768364 -0.416008 8 7 0 -3.442149 3.817353 0.726047 9 7 0 8.661453 1.011315 -1.651984 10 6 0 -1.571929 -0.220248 -0.149367 11 6 0 -0.893978 -1.578997 0.258536 12 6 0 -1.436426 0.809749 1.008313 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817068 -2.549940 -0.934175 15 6 0 0.478253 -1.405636 0.870548 16 6 0 -3.986881 -0.904010 0.469163 17 6 0 -3.548263 -0.266491 -1.777162 18 6 0 2.663828 -0.995033 1.065037 19 6 0 -5.327198 -1.132320 0.191431 20 6 0 -4.886033 -0.481847 -2.108334 21 6 0 -3.098637 2.706286 1.366346 22 6 0 2.423533 -1.376952 2.363749 23 6 0 -5.753534 -0.911340 -1.112617 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620979 3.804829 -0.356650 26 6 0 5.141469 -0.594467 1.261478 27 6 0 4.024917 -0.131211 -0.833873 28 6 0 6.350355 -0.188786 0.714238 29 6 0 5.229243 0.276407 -1.392258 30 6 0 6.403532 0.251205 -0.620689 31 6 0 7.648660 0.670282 -1.189755 32 1 0 -1.535274 -2.019413 1.026517 33 1 0 -0.376975 1.023146 1.163580 34 1 0 -1.864330 0.423989 1.932566 35 1 0 -0.165980 -2.147815 -1.711259 36 1 0 -1.809391 -2.719936 -1.358765 37 1 0 -0.415366 -3.512146 -0.605488 38 1 0 -1.066906 1.224721 -1.353730 39 1 0 -2.850956 0.060742 -2.538580 40 1 0 -6.007420 -1.468680 0.964110 41 1 0 -5.253117 -0.322716 -3.115601 42 1 0 -3.519733 2.338881 2.291378 43 1 0 3.112717 -1.438321 3.192794 44 1 0 -2.623616 4.572571 -1.117871 45 1 0 5.124526 -0.935527 2.290757 46 1 0 3.116993 -0.112108 -1.424288 47 1 0 7.255039 -0.211830 1.311672 48 1 0 5.267167 0.615171 -2.421816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463829 0.000000 3 F 8.794694 4.697042 0.000000 4 O 4.668649 4.289491 6.325464 0.000000 5 N 5.155653 3.660242 6.246023 2.952354 0.000000 6 N 2.575441 5.343475 8.759399 3.148490 4.814865 7 N 6.016607 4.798460 6.617036 2.801324 1.362676 8 N 7.243455 5.049724 6.482367 4.817482 2.198617 9 N 9.385264 12.879663 15.859233 9.579646 11.082005 10 C 3.912037 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743191 2.978669 6.412849 2.421378 1.458243 13 C 5.064398 2.381494 4.152692 2.433211 2.950441 14 C 3.921300 4.103212 6.412840 2.838925 5.066009 15 C 1.767061 4.157608 7.872741 3.048638 4.335280 16 C 5.267602 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278468 10.026638 4.437265 5.686008 19 C 6.570216 2.343426 2.353921 4.888326 4.560270 20 C 7.450218 4.123955 2.364018 4.155528 4.698408 21 C 6.043808 3.880715 6.165820 4.230476 1.347388 22 C 1.724365 6.036156 10.202300 5.190741 5.932504 23 C 7.535931 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657025 11.188020 5.226915 6.624421 25 C 7.160306 5.445782 6.711471 4.050451 2.100844 26 C 4.724800 8.747176 12.493590 6.596300 7.748694 27 C 4.999352 8.088987 11.135768 4.943803 6.700379 28 C 6.102536 10.023951 13.601477 7.517610 8.760594 29 C 6.319481 9.453192 12.360347 6.112334 7.844944 30 C 6.795676 10.348913 13.548193 7.315946 8.810277 31 C 8.223335 11.741042 14.810923 8.540895 10.043676 32 H 2.778626 2.341795 6.096665 3.316048 4.137060 33 H 3.341914 3.897981 7.469359 2.612436 2.077573 34 H 3.490575 2.316417 6.362784 3.368110 2.063723 35 H 4.398456 4.964130 6.967423 2.554005 5.232808 36 H 4.789700 3.913711 5.479504 3.127874 5.219421 37 H 3.803959 4.607044 7.098173 3.867520 5.975320 38 H 5.274529 4.630905 6.429511 0.978330 2.458611 39 H 6.525631 4.507063 4.507870 2.342911 3.883091 40 H 6.964489 2.577775 2.617161 5.859940 5.262515 41 H 8.406664 5.207530 2.604387 4.775195 5.490166 42 H 5.950938 3.507539 6.178957 4.903520 2.135913 43 H 2.456338 6.849930 11.162565 6.238466 6.766768 44 H 8.093219 6.449544 7.221757 4.647962 3.142443 45 H 4.454132 8.719429 12.727623 7.093167 7.995649 46 H 4.932210 7.475990 10.218712 4.019419 6.054088 47 H 6.799630 10.878270 14.591817 8.554928 9.662103 48 H 7.142310 9.930981 12.481850 6.263174 8.147681 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674202 12.650141 0.000000 10 C 3.247225 3.008715 4.535007 10.416176 0.000000 11 C 2.506286 4.490570 5.986011 10.082960 1.572323 12 C 3.586756 2.448054 3.626055 10.444376 1.555466 13 C 4.697322 3.474566 4.468208 11.870330 1.542534 14 C 3.052490 5.432119 7.084476 10.150870 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367731 4.759621 12.967193 2.584977 17 C 5.535666 3.760227 4.791148 12.277036 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474003 19 C 6.878146 5.297676 5.323391 14.271500 3.879441 20 C 6.873236 4.794410 5.348050 13.637161 3.858662 21 C 6.064827 2.209484 1.327574 12.258996 3.632193 22 C 2.321093 6.534614 8.004317 7.793689 4.859776 23 C 7.428948 5.449831 5.575278 14.552642 4.346410 24 C 2.463842 6.714886 8.607157 5.409099 5.579326 25 C 6.408355 1.327067 1.358938 11.695080 4.164699 26 C 3.757855 7.888480 9.665885 4.843251 6.870243 27 C 2.842628 6.515057 8.589621 4.844805 5.639252 28 C 4.895244 8.738326 10.580284 3.518583 7.969277 29 C 4.230824 7.516230 9.603049 3.519605 6.931622 30 C 5.091923 8.578064 10.557867 2.596063 8.003274 31 C 6.489617 9.704174 11.686762 1.164350 9.321733 32 H 3.335391 5.007075 6.147706 10.969637 2.149660 33 H 2.957926 2.747694 4.170650 9.466822 2.167435 34 H 4.075266 3.319155 3.931936 11.134903 2.198860 35 H 2.833049 5.338358 7.228898 9.375884 2.851616 36 H 4.089923 5.568703 7.053261 11.119658 2.787019 37 H 3.282594 6.432907 8.040893 10.195367 3.518846 38 H 3.801310 1.947132 4.085216 9.735269 1.947685 39 H 5.317693 3.599022 5.011929 11.585560 2.724556 40 H 7.604726 6.132476 5.880428 15.105302 4.740463 41 H 7.619022 5.367092 5.931108 14.054788 4.728656 42 H 6.418991 3.239036 2.154567 12.872211 4.037365 43 H 3.364248 7.402629 8.756324 7.762801 5.882147 44 H 7.112236 2.106055 2.154156 11.845700 5.001516 45 H 4.120754 8.301576 9.920993 5.643160 7.162984 46 H 2.462678 5.782300 7.942729 5.661711 4.860361 47 H 5.860904 9.682861 11.445833 3.501049 8.947070 48 H 4.858206 7.650128 9.798734 3.502963 7.255011 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837467 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480239 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859825 5.851424 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472465 22 C 3.934288 4.638766 6.242210 4.770084 2.452465 23 C 5.093242 5.108611 2.803935 5.204377 6.558388 24 C 4.961558 5.591967 7.085295 5.364140 3.597617 25 C 5.687404 3.498113 4.296535 6.631042 6.185483 26 C 6.196920 6.730871 8.383480 6.644467 4.749358 27 C 5.242611 5.839977 7.099693 5.413422 4.136186 28 C 7.390583 7.856049 9.488040 7.724265 5.998894 29 C 6.607683 7.104811 8.370358 6.689989 5.524623 30 C 7.574717 8.026865 9.489834 7.751243 6.330706 31 C 8.951730 9.348248 10.790281 9.061110 7.743966 32 H 1.093170 2.830946 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166678 2.591576 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213940 3.563852 1.090633 2.762534 36 H 2.180685 4.266244 2.720827 1.092648 3.454061 37 H 2.170869 4.725007 4.033389 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806115 3.775408 39 H 3.787132 3.891318 2.134659 3.677835 4.985585 40 H 5.163070 5.107560 3.433475 5.631373 6.486654 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658980 43 H 4.968226 5.524535 7.246713 5.806099 3.512021 44 H 6.536661 4.482065 5.098840 7.350342 7.022419 45 H 6.384855 6.909179 8.651814 6.950473 4.881173 46 H 4.590376 5.244139 6.256777 4.654038 3.728597 47 H 8.329749 8.756553 10.470768 8.698822 6.895258 48 H 7.068123 7.532716 8.616768 7.017757 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870149 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824677 4.349852 6.855404 4.591493 5.043053 22 C 6.701234 7.351368 1.374866 8.053113 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850346 1.474339 9.307501 9.221417 25 C 4.972004 4.410596 7.279358 5.656806 5.155042 26 C 9.167899 9.211533 2.517488 10.536948 10.579183 27 C 8.153775 7.632899 2.490905 9.461265 9.008453 28 C 10.364847 10.207632 3.789930 11.727269 11.589185 29 C 9.476034 8.802698 3.773090 10.767127 10.168899 30 C 10.511089 10.032132 4.287209 11.839920 11.410729 31 C 11.858171 11.251385 5.718908 13.173077 12.621003 32 H 2.750481 3.871108 4.322418 3.982837 4.839316 33 H 4.150611 4.513114 3.650923 5.485966 5.770791 34 H 2.900061 4.132127 4.823945 4.176734 5.126412 35 H 4.571715 3.870860 4.128504 5.593713 5.021156 36 H 3.373481 3.036137 5.372132 4.159159 3.877708 37 H 4.551150 4.660702 4.313694 5.515863 5.606078 38 H 4.047307 2.925772 4.969519 5.108156 4.250592 39 H 3.356723 1.083086 6.671849 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749005 4.831335 7.131292 4.441390 5.401921 43 H 7.622857 8.392991 2.219315 8.962923 9.643485 44 H 5.862603 4.970529 7.982504 6.447435 5.625540 45 H 9.291768 9.602752 2.749721 10.662291 10.943908 46 H 7.394410 6.676375 2.679861 8.657698 8.040711 47 H 11.294676 11.236335 4.664060 12.665502 12.616457 48 H 9.813413 8.882832 4.639856 11.050943 10.217102 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126496 8.897546 0.000000 24 C 7.829240 2.544865 9.850676 0.000000 25 C 2.098493 7.726482 5.711973 7.948387 0.000000 26 C 8.877236 3.035534 11.155171 1.407115 9.067952 27 C 7.977305 3.786962 9.813481 1.406565 7.738740 28 C 9.904047 4.421827 12.262284 2.431996 9.878289 29 C 9.103175 4.971236 11.050354 2.432367 8.668808 30 C 10.013339 5.234325 12.222429 2.813037 9.702565 31 C 11.233137 6.642327 13.495417 4.244750 10.769630 32 H 4.989170 4.227658 4.857719 5.705385 6.083889 33 H 3.206481 3.878623 6.150667 4.666774 3.883867 34 H 2.655749 4.670661 5.116850 6.078350 4.152483 35 H 6.452475 4.889325 5.753955 4.937972 6.579966 36 H 6.207438 5.794684 4.346018 6.429293 6.650975 37 H 7.053862 4.629769 5.959648 5.384821 7.646226 38 H 3.704292 5.724641 5.156101 5.649560 3.172738 39 H 4.723209 7.343026 3.376873 7.483330 4.339573 40 H 5.104229 8.546833 2.165152 10.016718 6.404864 41 H 5.822756 9.490292 2.146821 9.898791 5.619305 42 H 1.080737 7.009640 5.209702 8.222032 3.157343 43 H 7.687302 1.079842 9.870394 2.952232 8.541923 44 H 3.143247 8.543548 6.314246 8.509135 1.081153 45 H 9.040894 2.737800 11.398059 2.167582 9.458996 46 H 7.373266 4.053386 8.911911 2.150086 7.028981 47 H 10.757184 5.080141 13.251018 3.414197 10.791320 48 H 9.418578 5.912396 11.202682 3.414756 8.755665 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541880 8.419836 33 H 5.751476 4.969810 6.850376 6.206416 7.053707 34 H 7.111177 6.530289 8.327116 7.835497 8.654855 35 H 6.278461 4.732876 7.223812 5.923432 7.078357 36 H 7.726432 6.404386 8.791218 7.649938 8.764961 37 H 6.548041 5.585606 7.652541 6.843519 7.788480 38 H 6.978014 5.294853 7.828809 6.367281 7.569183 39 H 8.874041 7.086643 9.762541 8.163956 9.453049 40 H 11.187064 10.279560 12.426390 11.612940 12.629383 41 H 11.281848 9.556405 12.219909 10.639959 11.934465 42 H 9.202263 8.531723 10.309951 9.714296 10.550342 43 H 2.925391 4.330669 4.264607 5.333168 5.312873 44 H 9.625805 8.149185 10.322756 8.955429 10.020519 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370992 3.258467 0.000000 34 H 10.015315 2.626673 1.778357 0.000000 35 H 8.323595 3.063800 4.285349 4.772424 0.000000 36 H 10.048725 2.501089 4.735473 4.551939 1.775492 37 H 9.102889 2.479090 4.868259 4.902486 1.773788 38 H 8.734723 4.050845 2.617917 3.475169 3.509059 39 H 10.603434 4.332203 4.555524 4.593096 3.573693 40 H 13.989382 4.506361 6.160430 4.656747 6.460746 41 H 13.082461 5.818786 6.625670 6.125801 5.584095 42 H 11.816747 4.953047 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728052 5.461444 5.941631 44 H 10.988753 7.016918 4.780255 5.205038 7.180228 45 H 4.589536 6.864842 5.947557 7.128864 6.743533 46 H 4.604688 5.593554 4.493737 6.030709 3.873547 47 H 2.681454 8.978768 7.732705 9.162569 8.243645 48 H 2.681888 8.068781 6.699093 8.357957 6.136617 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195151 4.736504 2.437531 0.000000 40 H 4.958310 6.157146 6.085678 4.956938 0.000000 41 H 4.548888 6.314821 4.798241 2.500074 4.304213 42 H 6.468419 7.229346 4.532606 5.381977 4.737905 43 H 6.825421 5.583464 6.725468 8.406024 9.388549 44 H 7.341775 8.396521 3.699605 4.735684 7.230594 45 H 8.036314 6.761480 7.502186 9.376746 11.223389 46 H 5.574434 4.970740 4.392846 6.073544 9.528884 47 H 9.776795 8.567538 8.855666 10.818035 13.326413 48 H 7.894978 7.254307 6.452351 8.137871 11.955050 41 42 43 44 45 41 H 0.000000 42 H 6.270896 0.000000 43 H 10.536964 7.685649 0.000000 44 H 5.905002 4.173174 9.360458 0.000000 45 H 11.717497 9.243644 2.261382 10.099089 0.000000 46 H 8.541875 7.991223 4.803781 7.415841 4.302299 47 H 13.269025 11.115829 4.711871 11.241931 2.453860 48 H 10.584769 10.119040 6.354709 8.923326 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691307 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376181932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3460 3165. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2431 666. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000635 -0.000002893 -0.000001945 2 9 0.000000412 -0.000002369 -0.000000598 3 9 -0.000000036 0.000000572 -0.000000101 4 8 -0.000000280 0.000001207 0.000000577 5 7 -0.000000365 -0.000001146 0.000002624 6 7 0.000000194 -0.000000213 -0.000001269 7 7 -0.000000271 0.000000466 0.000003614 8 7 -0.000000420 -0.000001360 0.000004821 9 7 -0.000000365 0.000002906 -0.000000078 10 6 -0.000000023 -0.000000077 -0.000000093 11 6 0.000000277 -0.000000466 -0.000001498 12 6 -0.000000042 -0.000001408 0.000001163 13 6 0.000000000 0.000000084 0.000000204 14 6 0.000000200 0.000000943 -0.000002460 15 6 0.000000210 -0.000000650 -0.000001430 16 6 0.000000228 -0.000000994 -0.000000410 17 6 -0.000000165 0.000001433 0.000000364 18 6 0.000000323 -0.000000831 -0.000001470 19 6 0.000000192 -0.000000934 -0.000000353 20 6 -0.000000212 0.000001631 0.000000223 21 6 -0.000000119 -0.000001747 0.000003548 22 6 0.000000466 -0.000002066 -0.000001723 23 6 -0.000000168 0.000000379 0.000000015 24 6 0.000000148 -0.000000044 -0.000001046 25 6 -0.000000654 -0.000000031 0.000004220 26 6 0.000000111 -0.000000696 -0.000001290 27 6 -0.000000106 0.000001368 -0.000000507 28 6 0.000000157 0.000000078 -0.000001007 29 6 -0.000000277 0.000002184 -0.000000432 30 6 -0.000000151 0.000001499 -0.000000553 31 6 -0.000000225 0.000002298 -0.000000241 32 1 0.000000370 -0.000001331 -0.000001844 33 1 0.000000058 -0.000001325 0.000001242 34 1 0.000000224 -0.000002311 0.000000845 35 1 0.000000029 0.000001782 -0.000002198 36 1 0.000000183 0.000001197 -0.000002563 37 1 0.000000391 0.000000578 -0.000003636 38 1 -0.000000401 0.000001276 0.000001536 39 1 -0.000000397 0.000002359 0.000000535 40 1 0.000000315 -0.000001843 -0.000000633 41 1 -0.000000401 0.000002645 0.000000492 42 1 0.000000078 -0.000002940 0.000003053 43 1 0.000000620 -0.000003039 -0.000001832 44 1 -0.000000783 0.000000862 0.000005396 45 1 0.000000461 -0.000001778 -0.000001645 46 1 -0.000000208 0.000001926 -0.000000478 47 1 0.000000211 -0.000000460 -0.000001163 48 1 -0.000000425 0.000003280 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005396 RMS 0.000001478 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 0.000000049 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= -2.91D-11 DEPred=-1.68D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.75271579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 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0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.130828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785099 2.573007 2 9 0 -3.575939 -1.125959 1.748579 3 9 0 -7.051388 -1.125026 -1.411081 4 8 0 -0.882152 0.266447 -1.285303 5 7 0 -2.115592 2.064143 0.705505 6 7 0 1.549897 -1.023392 0.242602 7 7 0 -1.794349 2.768372 -0.415990 8 7 0 -3.442160 3.817343 0.726070 9 7 0 8.661465 1.011291 -1.651982 10 6 0 -1.571930 -0.220244 -0.149371 11 6 0 -0.893976 -1.578995 0.258522 12 6 0 -1.436424 0.809746 1.008314 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817063 -2.549929 -0.934197 15 6 0 0.478254 -1.405635 0.870537 16 6 0 -3.986879 -0.904013 0.469162 17 6 0 -3.548269 -0.266479 -1.777160 18 6 0 2.663828 -0.995030 1.065032 19 6 0 -5.327196 -1.132324 0.191434 20 6 0 -4.886039 -0.481835 -2.108329 21 6 0 -3.098641 2.706275 1.366363 22 6 0 2.423528 -1.376947 2.363744 23 6 0 -5.753537 -0.911337 -1.112612 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620990 3.804831 -0.356628 26 6 0 5.141458 -0.594411 1.261497 27 6 0 4.024934 -0.131270 -0.833892 28 6 0 6.350347 -0.188736 0.714259 29 6 0 5.229262 0.276342 -1.392277 30 6 0 6.403539 0.251194 -0.620688 31 6 0 7.648670 0.670264 -1.189752 32 1 0 -1.535272 -2.019418 1.026499 33 1 0 -0.376972 1.023144 1.163578 34 1 0 -1.864323 0.423980 1.932568 35 1 0 -0.165976 -2.147796 -1.711278 36 1 0 -1.809384 -2.719926 -1.358788 37 1 0 -0.415357 -3.512136 -0.605516 38 1 0 -1.066914 1.224732 -1.353728 39 1 0 -2.850966 0.060760 -2.538579 40 1 0 -6.007415 -1.468690 0.964113 41 1 0 -5.253127 -0.322698 -3.115594 42 1 0 -3.519734 2.338862 2.291392 43 1 0 3.112709 -1.438319 3.192792 44 1 0 -2.623631 4.572578 -1.117844 45 1 0 5.124504 -0.935419 2.290794 46 1 0 3.117019 -0.112208 -1.424324 47 1 0 7.255021 -0.211737 1.311710 48 1 0 5.267197 0.615059 -2.421850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463815 0.000000 3 F 8.794686 4.697042 0.000000 4 O 4.668648 4.289490 6.325463 0.000000 5 N 5.155642 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343472 8.759401 3.148499 4.814869 7 N 6.016599 4.798462 6.617040 2.801328 1.362676 8 N 7.243443 5.049719 6.482358 4.817481 2.198617 9 N 9.385265 12.879663 15.859245 9.579660 11.082022 10 C 3.912032 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868410 12 C 3.743181 2.978669 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048640 4.335278 16 C 5.267592 1.361999 3.602135 3.753325 3.516749 17 C 6.308915 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278461 10.026637 4.437271 5.686005 19 C 6.570205 2.343426 2.353921 4.888325 4.560271 20 C 7.450212 4.123955 2.364019 4.155528 4.698409 21 C 6.043795 3.880712 6.165815 4.230475 1.347388 22 C 1.724365 6.036143 10.202294 5.190742 5.932493 23 C 7.535923 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657020 11.188023 5.226924 6.624423 25 C 7.160297 5.445780 6.711467 4.050451 2.100844 26 C 4.724799 8.747160 12.493588 6.596298 7.748666 27 C 4.999353 8.088995 11.135780 4.943829 6.700421 28 C 6.102536 10.023939 13.601478 7.517611 8.760574 29 C 6.319482 9.453200 12.360362 6.112358 7.844986 30 C 6.795677 10.348911 13.548202 7.315958 8.810288 31 C 8.223336 11.741042 14.810934 8.540909 10.043690 32 H 2.778626 2.341793 6.096660 3.316047 4.137062 33 H 3.341907 3.897982 7.469360 2.612434 2.077573 34 H 3.490559 2.316419 6.362787 3.368110 2.063723 35 H 4.398461 4.964132 6.967429 2.554003 5.232807 36 H 4.789702 3.913717 5.479511 3.127872 5.219424 37 H 3.803965 4.607048 7.098178 3.867518 5.975321 38 H 5.274527 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342911 3.883091 40 H 6.964477 2.577775 2.617161 5.859939 5.262516 41 H 8.406660 5.207530 2.604387 4.775194 5.490167 42 H 5.950921 3.507533 6.178949 4.903518 2.135913 43 H 2.456337 6.849915 11.162557 6.238468 6.766755 44 H 8.093212 6.449543 7.221753 4.647963 3.142443 45 H 4.454132 8.719405 12.727615 7.093157 7.995593 46 H 4.932211 7.476008 10.218731 4.019462 6.054163 47 H 6.799630 10.878252 14.591814 8.554924 9.662065 48 H 7.142311 9.930996 12.481871 6.263208 8.147746 6 7 8 9 10 6 N 0.000000 7 N 5.098549 0.000000 8 N 6.970444 2.262725 0.000000 9 N 7.635691 10.674224 12.650170 0.000000 10 C 3.247229 3.008718 4.535005 10.416184 0.000000 11 C 2.506286 4.490572 5.986010 10.082959 1.572324 12 C 3.586757 2.448054 3.626055 10.444384 1.555467 13 C 4.697325 3.474570 4.468202 11.870339 1.542534 14 C 3.052486 5.432122 7.084474 10.150862 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542695 4.367734 4.759614 12.967199 2.584976 17 C 5.535671 3.760231 4.791140 12.277051 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297679 5.323383 14.271507 3.879441 20 C 6.873241 4.794414 5.348041 13.637176 3.858661 21 C 6.064830 2.209483 1.327574 12.259016 3.632191 22 C 2.321093 6.534606 8.004306 7.793690 4.859773 23 C 7.428951 5.449836 5.575270 14.552653 4.346410 24 C 2.463842 6.714892 8.607163 5.409099 5.579329 25 C 6.408363 1.327067 1.358938 11.695110 4.164698 26 C 3.757856 7.888453 9.665855 4.843252 6.870235 27 C 2.842627 6.515107 8.589675 4.844805 5.639270 28 C 4.895245 8.738307 10.580264 3.518584 7.969273 29 C 4.230823 7.516280 9.603106 3.519605 6.931639 30 C 5.091923 8.578080 10.557887 2.596063 8.003281 31 C 6.489618 9.704193 11.686787 1.164350 9.321741 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957926 2.747692 4.170653 9.466829 2.167434 34 H 4.075263 3.319155 3.931936 11.134906 2.198861 35 H 2.833047 5.338359 7.228896 9.375877 2.851616 36 H 4.089921 5.568708 7.053260 11.119651 2.787021 37 H 3.282587 6.432909 8.040891 10.195351 3.518846 38 H 3.801320 1.947136 4.085216 9.735290 1.947684 39 H 5.317702 3.599026 5.011922 11.585579 2.724557 40 H 7.604724 6.132479 5.880420 15.105307 4.740463 41 H 7.619028 5.367096 5.931098 14.054806 4.728656 42 H 6.418991 3.239036 2.154567 12.872228 4.037362 43 H 3.364248 7.402619 8.756313 7.762803 5.882143 44 H 7.112245 2.106055 2.154156 11.845736 5.001516 45 H 4.120757 8.301523 9.920930 5.643160 7.162968 46 H 2.462675 5.782388 7.942820 5.661711 4.860393 47 H 5.860905 9.682825 11.445792 3.501050 8.947061 48 H 4.858204 7.650207 9.798823 3.502963 7.255036 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837472 4.511112 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480235 5.950371 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859830 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205053 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638755 6.242205 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591966 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185483 26 C 6.196922 6.730847 8.383474 6.644479 4.749359 27 C 5.242610 5.840006 7.099709 5.413400 4.136185 28 C 7.390584 7.856032 9.488037 7.724273 5.998895 29 C 6.607682 7.104839 8.370374 6.689969 5.524623 30 C 7.574717 8.026871 9.489841 7.751237 6.330706 31 C 8.951730 9.348256 10.790290 9.061103 7.743967 32 H 1.093170 2.830949 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175691 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787133 3.891318 2.134660 3.677839 4.985588 40 H 5.163069 5.107561 3.433475 5.631377 6.486650 41 H 5.653771 5.732039 3.432499 5.421966 7.064751 42 H 5.135832 2.885249 3.971674 6.450514 5.658974 43 H 4.968225 5.524523 7.246707 5.806102 3.512021 44 H 6.536661 4.482066 5.098838 7.350341 7.022420 45 H 6.384859 6.909134 8.651800 6.950498 4.881176 46 H 4.590372 5.244194 6.256803 4.653999 3.728595 47 H 8.329751 8.756523 10.470760 8.698837 6.895259 48 H 7.068120 7.532760 8.616792 7.017726 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349847 6.855400 4.591488 5.043047 22 C 6.701225 7.351366 1.374866 8.053105 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850353 1.474339 9.307501 9.221423 25 C 4.972001 4.410592 7.279360 5.656803 5.155037 26 C 9.167889 9.211533 2.517488 10.536941 10.579183 27 C 8.153786 7.632918 2.490905 9.461276 9.008470 28 C 10.364841 10.207634 3.789930 11.727264 11.589188 29 C 9.476046 8.802718 3.773090 10.767139 10.168918 30 C 10.511093 10.032143 4.287210 11.839925 11.410740 31 C 11.858176 11.251399 5.718908 13.173083 12.621016 32 H 2.750478 3.871105 4.322418 3.982833 4.839313 33 H 4.150611 4.513113 3.650918 5.485966 5.770791 34 H 2.900063 4.132129 4.823936 4.176736 5.126414 35 H 4.571719 3.870865 4.128505 5.593718 5.021162 36 H 3.373489 3.036142 5.372131 4.159167 3.877714 37 H 4.551155 4.660706 4.313691 5.515868 5.606083 38 H 4.047306 2.925770 4.969525 5.108155 4.250590 39 H 3.356723 1.083086 6.671855 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748998 4.831328 7.131285 4.441382 5.401914 43 H 7.622847 8.392989 2.219315 8.962912 9.643481 44 H 5.862601 4.970526 7.982508 6.447432 5.625536 45 H 9.291751 9.602746 2.749722 10.662276 10.943902 46 H 7.394431 6.676403 2.679860 8.657718 8.040735 47 H 11.294665 11.236333 4.664060 12.665492 12.616456 48 H 9.813433 8.882859 4.639856 11.050962 10.217127 21 22 23 24 25 21 C 0.000000 22 C 6.939872 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829242 2.544865 9.850679 0.000000 25 C 2.098493 7.726475 5.711969 7.948395 0.000000 26 C 8.877205 3.035533 11.155168 1.407115 9.067925 27 C 7.977350 3.786963 9.813495 1.406565 7.738797 28 C 9.904025 4.421827 12.262284 2.431996 9.878272 29 C 9.103222 4.971238 11.050370 2.432367 8.668867 30 C 10.013353 5.234326 12.222437 2.813037 9.702587 31 C 11.233155 6.642328 13.495428 4.244750 10.769658 32 H 4.989169 4.227658 4.857715 5.705385 6.083889 33 H 3.206484 3.878612 6.150667 4.666772 3.883868 34 H 2.655749 4.670644 5.116852 6.078343 4.152483 35 H 6.452473 4.889329 5.753961 4.937972 6.579965 36 H 6.207439 5.794685 4.346026 6.429292 6.650976 37 H 7.053861 4.629773 5.959654 5.384815 7.646226 38 H 3.704293 5.724641 5.156100 5.649571 3.172739 39 H 4.723205 7.343027 3.376873 7.483341 4.339570 40 H 5.104224 8.546822 2.165152 10.016716 6.404861 41 H 5.822751 9.490290 2.146821 9.898799 5.619300 42 H 1.080736 7.009624 5.209694 8.222031 3.157344 43 H 7.687287 1.079842 9.870387 2.952234 8.541915 44 H 3.143247 8.543542 6.314243 8.509147 1.081153 45 H 9.040832 2.737799 11.398049 2.167582 9.458937 46 H 7.373345 4.053388 8.911932 2.150086 7.029076 47 H 10.757142 5.080140 13.251014 3.414197 10.791282 48 H 9.418652 5.912398 11.202704 3.414756 8.755757 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419835 33 H 5.751447 4.969842 6.850354 6.206445 7.053711 34 H 7.111148 6.530310 8.327094 7.835517 8.654855 35 H 6.278476 4.732854 7.223822 5.923411 7.078352 36 H 7.726443 6.404367 8.791226 7.649920 8.764956 37 H 6.548057 5.585570 7.652551 6.843484 7.788467 38 H 6.978006 5.294892 7.828807 6.367320 7.569200 39 H 8.874045 7.086666 9.762548 8.163980 9.453065 40 H 11.187054 10.279569 12.426382 11.612950 12.629385 41 H 11.281851 9.556423 12.219915 10.639979 11.934479 42 H 9.202229 8.531762 10.309927 9.714337 10.550351 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625781 8.149248 10.322741 8.955495 10.020545 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258471 0.000000 34 H 10.015317 2.626677 1.778357 0.000000 35 H 8.323590 3.063800 4.285344 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551943 1.775492 37 H 9.102875 2.479090 4.868257 4.902487 1.773788 38 H 8.734742 4.050846 2.617917 3.475170 3.509056 39 H 10.603451 4.332201 4.555523 4.593098 3.573698 40 H 13.989386 4.506357 6.160431 4.656750 6.460751 41 H 13.082477 5.818783 6.625669 6.125803 5.584101 42 H 11.816760 4.953044 3.588876 2.556543 6.884704 43 H 6.650395 5.160836 4.728042 5.461425 5.941636 44 H 10.988785 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947506 7.128814 6.743561 46 H 4.604688 5.593549 4.493799 6.030753 3.873502 47 H 2.681454 8.978770 7.732670 9.162534 8.243663 48 H 2.681888 8.068777 6.699139 8.357993 6.136583 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195155 4.736508 2.437528 0.000000 40 H 4.958318 6.157152 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798238 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381972 4.737898 43 H 6.825423 5.583468 6.725469 8.406026 9.388535 44 H 7.341776 8.396521 3.699606 4.735681 7.230591 45 H 8.036337 6.761519 7.502163 9.376744 11.223372 46 H 5.574400 4.970677 4.392913 6.073576 9.528901 47 H 9.776810 8.567560 8.855654 10.818038 13.326401 48 H 7.894950 7.254256 6.452406 8.137902 11.955067 41 42 43 44 45 41 H 0.000000 42 H 6.270889 0.000000 43 H 10.536961 7.685630 0.000000 44 H 5.904997 4.173174 9.360452 0.000000 45 H 11.717495 9.243580 2.261378 10.099032 0.000000 46 H 8.541899 7.991294 4.803785 7.415943 4.302299 47 H 13.269028 11.115785 4.711870 11.241894 2.453859 48 H 10.584796 10.119106 6.354713 8.923428 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691313 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375622671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1720. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1351 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1720. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2354 1744. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000570 -0.000002512 -0.000001918 2 9 0.000000375 -0.000002371 -0.000000578 3 9 -0.000000070 0.000000570 -0.000000098 4 8 -0.000000185 0.000001286 0.000000457 5 7 0.000000045 -0.000001080 0.000002608 6 7 0.000000123 0.000000037 -0.000001174 7 7 -0.000000599 -0.000000003 0.000003135 8 7 -0.000000379 -0.000001111 0.000004516 9 7 -0.000000400 0.000002915 -0.000000025 10 6 0.000000032 -0.000000052 0.000000268 11 6 0.000000199 -0.000000352 -0.000001437 12 6 0.000000078 -0.000001193 0.000001179 13 6 -0.000000010 0.000000115 -0.000000113 14 6 0.000000189 0.000000837 -0.000002574 15 6 0.000000376 -0.000001065 -0.000001545 16 6 0.000000105 -0.000001099 -0.000000210 17 6 -0.000000316 0.000001422 0.000000250 18 6 0.000000214 -0.000000793 -0.000001237 19 6 0.000000129 -0.000000917 -0.000000379 20 6 -0.000000281 0.000001580 0.000000348 21 6 -0.000000219 -0.000001967 0.000003340 22 6 0.000000556 -0.000002369 -0.000001734 23 6 0.000000065 0.000000461 -0.000000129 24 6 0.000000109 -0.000000019 -0.000001126 25 6 -0.000000548 0.000000079 0.000004894 26 6 0.000000394 -0.000000683 -0.000001262 27 6 -0.000000120 0.000001466 -0.000000718 28 6 0.000000096 0.000000044 -0.000001026 29 6 -0.000000225 0.000002170 -0.000000275 30 6 -0.000000121 0.000001499 -0.000000521 31 6 -0.000000299 0.000002266 -0.000000301 32 1 0.000000427 -0.000001317 -0.000001860 33 1 -0.000000014 -0.000001307 0.000001263 34 1 0.000000197 -0.000002362 0.000000809 35 1 0.000000035 0.000001826 -0.000002183 36 1 0.000000127 0.000001214 -0.000002575 37 1 0.000000352 0.000000582 -0.000003604 38 1 -0.000000337 0.000001331 0.000001589 39 1 -0.000000370 0.000002322 0.000000608 40 1 0.000000330 -0.000001849 -0.000000610 41 1 -0.000000419 0.000002637 0.000000522 42 1 -0.000000066 -0.000002966 0.000003212 43 1 0.000000649 -0.000003030 -0.000001941 44 1 -0.000000770 0.000000805 0.000005409 45 1 0.000000425 -0.000001821 -0.000001626 46 1 -0.000000190 0.000001941 -0.000000451 47 1 0.000000191 -0.000000469 -0.000001175 48 1 -0.000000449 0.000003304 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005409 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000048 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= 2.05D-11 DEPred=-1.13D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.56006739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00001 0.00001 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 0.00000 0.00000 0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 0.00001 0.00001 -3.12612 D13 2.12956 0.00000 0.00000 0.00001 0.00001 2.12956 D14 -2.06334 -0.00000 0.00000 0.00001 0.00001 -2.06333 D15 -0.00691 0.00000 0.00000 0.00001 0.00001 -0.00690 D16 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 -0.00000 0.00000 -0.00001 -0.00001 -3.12415 D19 0.02357 -0.00000 0.00000 -0.00001 -0.00001 0.02356 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00500 0.00000 0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D24 0.00611 -0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 -0.00000 0.00000 -0.00000 -0.00000 -0.92237 D31 1.25291 -0.00000 0.00000 -0.00001 -0.00001 1.25290 D32 -2.98310 -0.00000 0.00000 -0.00000 -0.00000 -2.98311 D33 -2.99005 0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 -0.00001 -0.00001 -0.81478 D35 1.23240 0.00000 0.00000 -0.00000 -0.00000 1.23239 D36 1.17194 -0.00000 0.00000 -0.00000 -0.00000 1.17194 D37 -2.93597 -0.00000 0.00000 -0.00001 -0.00001 -2.93598 D38 -0.88880 0.00000 0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 0.00000 -0.00000 -0.00000 -0.93643 D41 -3.03653 -0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D43 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11043 D44 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 -0.00000 0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 0.00000 0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 -0.00000 0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 0.00000 0.00000 0.00000 0.00000 -3.10015 D49 0.04647 0.00000 0.00000 0.00000 0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 D54 1.12803 0.00000 0.00000 0.00000 0.00000 1.12803 D55 -0.97687 0.00000 0.00000 0.00000 0.00000 -0.97687 D56 -3.06376 0.00000 0.00000 0.00000 0.00000 -3.06376 D57 -1.08110 -0.00000 0.00000 0.00000 0.00000 -1.08109 D58 3.09719 -0.00000 0.00000 0.00000 0.00000 3.09719 D59 1.01030 -0.00000 0.00000 0.00000 0.00000 1.01030 D60 -3.12105 0.00000 0.00000 0.00000 0.00000 -3.12104 D61 1.05724 0.00000 0.00000 0.00000 0.00000 1.05724 D62 -1.02965 0.00000 0.00000 0.00000 0.00000 -1.02965 D63 1.96327 0.00000 0.00000 0.00001 0.00001 1.96328 D64 -1.21809 0.00000 0.00000 0.00001 0.00001 -1.21807 D65 -2.13021 0.00000 0.00000 0.00001 0.00001 -2.13020 D66 0.97162 0.00000 0.00000 0.00001 0.00001 0.97163 D67 -0.07372 0.00000 0.00000 0.00001 0.00001 -0.07371 D68 3.02811 0.00000 0.00000 0.00001 0.00001 3.02813 D69 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D71 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D72 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 0.00000 0.00000 -3.12971 D77 -3.13884 -0.00000 0.00000 0.00000 0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 -0.00000 0.00000 0.00001 0.00001 -3.13864 D87 3.13922 -0.00000 0.00000 -0.00001 -0.00001 3.13922 D88 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07701 0.00000 0.00000 0.00006 0.00006 -3.07696 D90 0.06523 0.00000 0.00000 0.00006 0.00006 0.06529 D91 0.06712 0.00000 0.00000 0.00006 0.00006 0.06718 D92 -3.07382 0.00000 0.00000 0.00006 0.00006 -3.07376 D93 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13409 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00001 -0.00001 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-1.483844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785100 2.573019 2 9 0 -3.575947 -1.125946 1.748585 3 9 0 -7.051385 -1.125029 -1.411088 4 8 0 -0.882147 0.266432 -1.285300 5 7 0 -2.115589 2.064145 0.705489 6 7 0 1.549894 -1.023392 0.242612 7 7 0 -1.794342 2.768362 -0.416012 8 7 0 -3.442144 3.817355 0.726041 9 7 0 8.661450 1.011324 -1.651983 10 6 0 -1.571929 -0.220250 -0.149366 11 6 0 -0.893979 -1.578998 0.258538 12 6 0 -1.436425 0.809749 1.008311 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817070 -2.549943 -0.934172 15 6 0 0.478253 -1.405637 0.870550 16 6 0 -3.986882 -0.904009 0.469164 17 6 0 -3.548263 -0.266493 -1.777162 18 6 0 2.663828 -0.995034 1.065037 19 6 0 -5.327199 -1.132319 0.191433 20 6 0 -4.886032 -0.481849 -2.108334 21 6 0 -3.098634 2.706289 1.366342 22 6 0 2.423533 -1.376953 2.363749 23 6 0 -5.753534 -0.911340 -1.112616 24 6 0 3.958283 -0.571921 0.500204 25 6 0 -2.620974 3.804828 -0.356657 26 6 0 5.141471 -0.594479 1.261474 27 6 0 4.024913 -0.131198 -0.833868 28 6 0 6.350356 -0.188795 0.714235 29 6 0 5.229238 0.276423 -1.392253 30 6 0 6.403530 0.251209 -0.620688 31 6 0 7.648657 0.670289 -1.189754 32 1 0 -1.535275 -2.019413 1.026520 33 1 0 -0.376973 1.023145 1.163579 34 1 0 -1.864330 0.423991 1.932565 35 1 0 -0.165981 -2.147819 -1.711256 36 1 0 -1.809392 -2.719940 -1.358762 37 1 0 -0.415368 -3.512149 -0.605483 38 1 0 -1.066904 1.224718 -1.353732 39 1 0 -2.850956 0.060738 -2.538580 40 1 0 -6.007421 -1.468677 0.964112 41 1 0 -5.253117 -0.322720 -3.115601 42 1 0 -3.519730 2.338885 2.291374 43 1 0 3.112718 -1.438321 3.192795 44 1 0 -2.623610 4.572570 -1.117878 45 1 0 5.124531 -0.935550 2.290750 46 1 0 3.116986 -0.112085 -1.424280 47 1 0 7.255042 -0.211849 1.311665 48 1 0 5.267159 0.615197 -2.421807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668650 4.289491 6.325464 0.000000 5 N 5.155655 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343475 8.759398 3.148489 4.814863 7 N 6.016608 4.798462 6.617037 2.801324 1.362676 8 N 7.243458 5.049725 6.482368 4.817482 2.198617 9 N 9.385264 12.879661 15.859231 9.579642 11.081997 10 C 3.912038 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101363 6.395889 2.406074 3.868409 12 C 3.743193 2.978670 6.412849 2.421378 1.458243 13 C 5.064399 2.381494 4.152692 2.433211 2.950442 14 C 3.921299 4.103213 6.412840 2.838925 5.066009 15 C 1.767061 4.157609 7.872742 3.048637 4.335280 16 C 5.267604 1.361998 3.602135 3.753326 3.516749 17 C 6.308920 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278469 10.026638 4.437265 5.686007 19 C 6.570217 2.343426 2.353921 4.888326 4.560271 20 C 7.450219 4.123955 2.364018 4.155528 4.698409 21 C 6.043811 3.880716 6.165821 4.230475 1.347388 22 C 1.724365 6.036157 10.202300 5.190741 5.932505 23 C 7.535932 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657025 11.188019 5.226913 6.624418 25 C 7.160307 5.445783 6.711472 4.050451 2.100844 26 C 4.724800 8.747178 12.493591 6.596301 7.748698 27 C 4.999352 8.088984 11.135765 4.943798 6.700367 28 C 6.102536 10.023953 13.601477 7.517610 8.760596 29 C 6.319481 9.453189 12.360345 6.112328 7.844932 30 C 6.795676 10.348912 13.548192 7.315943 8.810270 31 C 8.223335 11.741041 14.810921 8.540892 10.043668 32 H 2.778626 2.341795 6.096665 3.316048 4.137060 33 H 3.341916 3.897981 7.469360 2.612436 2.077573 34 H 3.490578 2.316417 6.362784 3.368110 2.063723 35 H 4.398455 4.964131 6.967423 2.554005 5.232807 36 H 4.789699 3.913711 5.479504 3.127874 5.219421 37 H 3.803957 4.607045 7.098173 3.867520 5.975320 38 H 5.274530 4.630905 6.429511 0.978330 2.458611 39 H 6.525632 4.507063 4.507870 2.342911 3.883090 40 H 6.964490 2.577775 2.617161 5.859940 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950941 3.507540 6.178957 4.903520 2.135913 43 H 2.456338 6.849931 11.162566 6.238466 6.766768 44 H 8.093221 6.449545 7.221759 4.647962 3.142443 45 H 4.454132 8.719433 12.727625 7.093170 7.995658 46 H 4.932210 7.475985 10.218709 4.019410 6.054068 47 H 6.799630 10.878272 14.591818 8.554930 9.662108 48 H 7.142310 9.930976 12.481846 6.263166 8.147662 6 7 8 9 10 6 N 0.000000 7 N 5.098539 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674192 12.650130 0.000000 10 C 3.247224 3.008715 4.535008 10.416173 0.000000 11 C 2.506286 4.490570 5.986011 10.082960 1.572323 12 C 3.586754 2.448054 3.626056 10.444371 1.555466 13 C 4.697321 3.474567 4.468209 11.870327 1.542535 14 C 3.052490 5.432119 7.084476 10.150872 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367732 4.759622 12.967192 2.584977 17 C 5.535665 3.760228 4.791148 12.277034 2.560811 18 C 1.384932 6.019297 7.781831 6.883250 4.474003 19 C 6.878146 5.297677 5.323392 14.271498 3.879442 20 C 6.873236 4.794411 5.348051 13.637159 3.858662 21 C 6.064825 2.209483 1.327574 12.258987 3.632193 22 C 2.321093 6.534614 8.004317 7.793689 4.859776 23 C 7.428948 5.449833 5.575279 14.552640 4.346410 24 C 2.463842 6.714882 8.607153 5.409099 5.579324 25 C 6.408352 1.327067 1.358937 11.695069 4.164699 26 C 3.757854 7.888482 9.665889 4.843251 6.870244 27 C 2.842629 6.515043 8.589606 4.844805 5.639247 28 C 4.895244 8.738326 10.580285 3.518583 7.969278 29 C 4.230824 7.516215 9.603033 3.519605 6.931617 30 C 5.091923 8.578056 10.557858 2.596063 8.003272 31 C 6.489617 9.704165 11.686752 1.164350 9.321731 32 H 3.335392 5.007075 6.147706 10.969637 2.149660 33 H 2.957924 2.747694 4.170650 9.466817 2.167435 34 H 4.075265 3.319156 3.931936 11.134899 2.198860 35 H 2.833049 5.338357 7.228898 9.375886 2.851616 36 H 4.089924 5.568704 7.053262 11.119659 2.787019 37 H 3.282595 6.432907 8.040893 10.195371 3.518846 38 H 3.801308 1.947132 4.085216 9.735264 1.947685 39 H 5.317692 3.599022 5.011928 11.585558 2.724556 40 H 7.604726 6.132477 5.880429 15.105301 4.740464 41 H 7.619022 5.367093 5.931108 14.054786 4.728656 42 H 6.418990 3.239036 2.154567 12.872204 4.037365 43 H 3.364248 7.402628 8.756325 7.762800 5.882147 44 H 7.112233 2.106055 2.154155 11.845687 5.001516 45 H 4.120753 8.301586 9.921005 5.643160 7.162987 46 H 2.462679 5.782277 7.942706 5.661711 4.860353 47 H 5.860904 9.682865 11.445839 3.501049 8.947072 48 H 4.858206 7.650107 9.798711 3.502963 7.255004 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119691 1.398411 3.837468 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480238 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859826 5.851425 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672470 6.174615 5.472465 22 C 3.934288 4.638767 6.242211 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204377 6.558388 24 C 4.961558 5.591964 7.085294 5.364140 3.597617 25 C 5.687404 3.498113 4.296535 6.631042 6.185483 26 C 6.196920 6.730874 8.383481 6.644464 4.749358 27 C 5.242612 5.839968 7.099689 5.413426 4.136186 28 C 7.390582 7.856051 9.488040 7.724264 5.998894 29 C 6.607684 7.104802 8.370354 6.689994 5.524623 30 C 7.574717 8.026861 9.489832 7.751244 6.330706 31 C 8.951730 9.348244 10.790279 9.061112 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266244 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033389 1.093271 2.722980 38 H 3.238849 2.426518 2.755107 3.806115 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985584 40 H 5.163070 5.107561 3.433475 5.631373 6.486655 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658981 43 H 4.968226 5.524535 7.246713 5.806099 3.512022 44 H 6.536661 4.482065 5.098841 7.350342 7.022418 45 H 6.384854 6.909187 8.651816 6.950467 4.881173 46 H 4.590376 5.244124 6.256771 4.654047 3.728597 47 H 8.329749 8.756557 10.470769 8.698819 6.895258 48 H 7.068124 7.532703 8.616762 7.017764 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349852 6.855403 4.591494 5.043053 22 C 6.701235 7.351368 1.374866 8.053114 8.615712 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850345 1.474339 9.307500 9.221416 25 C 4.972005 4.410596 7.279356 5.656808 5.155043 26 C 9.167900 9.211534 2.517488 10.536949 10.579183 27 C 8.153771 7.632896 2.490905 9.461262 9.008450 28 C 10.364848 10.207632 3.789930 11.727269 11.589184 29 C 9.476031 8.802695 3.773090 10.767124 10.168896 30 C 10.511088 10.032130 4.287209 11.839919 11.410727 31 C 11.858170 11.251383 5.718908 13.173075 12.621000 32 H 2.750481 3.871108 4.322418 3.982837 4.839317 33 H 4.150611 4.513114 3.650922 5.485966 5.770792 34 H 2.900061 4.132127 4.823945 4.176734 5.126412 35 H 4.571715 3.870860 4.128504 5.593713 5.021156 36 H 3.373482 3.036137 5.372132 4.159159 3.877709 37 H 4.551151 4.660702 4.313694 5.515863 5.606079 38 H 4.047307 2.925772 4.969517 5.108156 4.250592 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831334 7.131291 4.441391 5.401921 43 H 7.622858 8.392992 2.219315 8.962924 9.643485 44 H 5.862604 4.970530 7.982501 6.447437 5.625541 45 H 9.291771 9.602754 2.749721 10.662293 10.943909 46 H 7.394405 6.676370 2.679861 8.657694 8.040707 47 H 11.294678 11.236335 4.664060 12.665503 12.616457 48 H 9.813408 8.882827 4.639856 11.050939 10.217098 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829236 2.544865 9.850675 0.000000 25 C 2.098493 7.726482 5.711975 7.948382 0.000000 26 C 8.877240 3.035534 11.155171 1.407115 9.067955 27 C 7.977292 3.786962 9.813478 1.406565 7.738724 28 C 9.904048 4.421827 12.262284 2.431996 9.878290 29 C 9.103162 4.971236 11.050351 2.432367 8.668791 30 C 10.013332 5.234325 12.222427 2.813037 9.702556 31 C 11.233129 6.642327 13.495415 4.244750 10.769620 32 H 4.989171 4.227658 4.857720 5.705385 6.083889 33 H 3.206482 3.878623 6.150667 4.666771 3.883867 34 H 2.655749 4.670662 5.116850 6.078348 4.152483 35 H 6.452474 4.889324 5.753955 4.937973 6.579965 36 H 6.207438 5.794683 4.346019 6.429294 6.650976 37 H 7.053863 4.629769 5.959649 5.384822 7.646226 38 H 3.704292 5.724640 5.156101 5.649558 3.172738 39 H 4.723209 7.343025 3.376873 7.483329 4.339573 40 H 5.104230 8.546834 2.165152 10.016718 6.404866 41 H 5.822756 9.490292 2.146821 9.898790 5.619306 42 H 1.080737 7.009641 5.209702 8.222030 3.157343 43 H 7.687302 1.079842 9.870395 2.952232 8.541923 44 H 3.143247 8.543548 6.314248 8.509130 1.081153 45 H 9.040905 2.737801 11.398060 2.167582 9.459006 46 H 7.373245 4.053386 8.911907 2.150086 7.028956 47 H 10.757190 5.080141 13.251019 3.414197 10.791325 48 H 9.418558 5.912396 11.202678 3.414756 8.755641 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751479 4.969799 6.850377 6.206406 7.053702 34 H 7.111180 6.530281 8.327118 7.835489 8.654852 35 H 6.278458 4.732882 7.223810 5.923437 7.078358 36 H 7.726429 6.404390 8.791216 7.649942 8.764962 37 H 6.548037 5.585614 7.652539 6.843527 7.788483 38 H 6.978015 5.294844 7.828809 6.367272 7.569178 39 H 8.874041 7.086639 9.762541 8.163952 9.453047 40 H 11.187065 10.279558 12.426390 11.612938 12.629382 41 H 11.281848 9.556402 12.219908 10.639956 11.934462 42 H 9.202267 8.531711 10.309953 9.714284 10.550336 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625808 8.149168 10.322756 8.955411 10.020509 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370987 3.258467 0.000000 34 H 10.015311 2.626674 1.778357 0.000000 35 H 8.323597 3.063800 4.285348 4.772424 0.000000 36 H 10.048726 2.501089 4.735473 4.551939 1.775492 37 H 9.102893 2.479090 4.868259 4.902487 1.773788 38 H 8.734717 4.050845 2.617917 3.475169 3.509058 39 H 10.603431 4.332203 4.555524 4.593096 3.573692 40 H 13.989381 4.506362 6.160430 4.656747 6.460746 41 H 13.082458 5.818787 6.625670 6.125801 5.584095 42 H 11.816740 4.953048 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728052 5.461445 5.941630 44 H 10.988741 7.016919 4.780255 5.205038 7.180227 45 H 4.589536 6.864841 5.947566 7.128872 6.743527 46 H 4.604688 5.593555 4.493720 6.030696 3.873557 47 H 2.681454 8.978768 7.732710 9.162573 8.243641 48 H 2.681888 8.068782 6.699078 8.357946 6.136625 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736504 2.437531 0.000000 40 H 4.958311 6.157147 6.085678 4.956938 0.000000 41 H 4.548889 6.314821 4.798241 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381976 4.737906 43 H 6.825421 5.583463 6.725468 8.406024 9.388550 44 H 7.341776 8.396521 3.699604 4.735685 7.230596 45 H 8.036309 6.761472 7.502191 9.376748 11.223392 46 H 5.574442 4.970753 4.392831 6.073538 9.528880 47 H 9.776792 8.567533 8.855668 10.818035 13.326415 48 H 7.894985 7.254318 6.452338 8.137865 11.955046 41 42 43 44 45 41 H 0.000000 42 H 6.270896 0.000000 43 H 10.536964 7.685650 0.000000 44 H 5.905003 4.173174 9.360458 0.000000 45 H 11.717498 9.243656 2.261384 10.099099 0.000000 46 H 8.541871 7.991205 4.803780 7.415815 4.302299 47 H 13.269025 11.115835 4.711872 11.241935 2.453860 48 H 10.584765 10.119022 6.354708 8.923299 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376907019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2425 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2355 1745. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000641 -0.000002876 -0.000001949 2 9 0.000000422 -0.000002361 -0.000000634 3 9 -0.000000050 0.000000568 -0.000000106 4 8 -0.000000282 0.000001226 0.000000574 5 7 -0.000000458 -0.000000985 0.000002605 6 7 0.000000230 -0.000000189 -0.000001306 7 7 -0.000000238 0.000000421 0.000003571 8 7 -0.000000468 -0.000001413 0.000004932 9 7 -0.000000366 0.000002905 -0.000000077 10 6 -0.000000043 -0.000000067 -0.000000131 11 6 0.000000277 -0.000000489 -0.000001517 12 6 -0.000000046 -0.000001398 0.000001178 13 6 -0.000000019 0.000000076 0.000000223 14 6 0.000000191 0.000000936 -0.000002462 15 6 0.000000176 -0.000000674 -0.000001368 16 6 0.000000262 -0.000000985 -0.000000406 17 6 -0.000000129 0.000001432 0.000000397 18 6 0.000000345 -0.000000829 -0.000001451 19 6 0.000000213 -0.000000935 -0.000000336 20 6 -0.000000209 0.000001638 0.000000204 21 6 -0.000000127 -0.000001812 0.000003607 22 6 0.000000456 -0.000002073 -0.000001732 23 6 -0.000000189 0.000000375 0.000000027 24 6 0.000000168 -0.000000038 -0.000001022 25 6 -0.000000560 -0.000000089 0.000004179 26 6 0.000000074 -0.000000704 -0.000001290 27 6 -0.000000095 0.000001362 -0.000000496 28 6 0.000000144 0.000000073 -0.000000995 29 6 -0.000000277 0.000002192 -0.000000447 30 6 -0.000000165 0.000001501 -0.000000562 31 6 -0.000000205 0.000002303 -0.000000252 32 1 0.000000370 -0.000001325 -0.000001843 33 1 0.000000057 -0.000001328 0.000001241 34 1 0.000000220 -0.000002313 0.000000844 35 1 0.000000027 0.000001781 -0.000002195 36 1 0.000000187 0.000001200 -0.000002560 37 1 0.000000389 0.000000581 -0.000003635 38 1 -0.000000398 0.000001270 0.000001542 39 1 -0.000000400 0.000002357 0.000000529 40 1 0.000000313 -0.000001843 -0.000000633 41 1 -0.000000403 0.000002647 0.000000483 42 1 0.000000093 -0.000002921 0.000003011 43 1 0.000000612 -0.000003047 -0.000001839 44 1 -0.000000784 0.000000888 0.000005371 45 1 0.000000461 -0.000001775 -0.000001655 46 1 -0.000000215 0.000001924 -0.000000487 47 1 0.000000221 -0.000000460 -0.000001155 48 1 -0.000000424 0.000003274 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005371 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000054 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= -2.41D-11 DEPred=-1.48D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.27049978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 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-0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.462545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785097 2.573007 2 9 0 -3.575938 -1.125958 1.748580 3 9 0 -7.051388 -1.125028 -1.411079 4 8 0 -0.882153 0.266448 -1.285304 5 7 0 -2.115593 2.064144 0.705504 6 7 0 1.549898 -1.023391 0.242602 7 7 0 -1.794351 2.768373 -0.415991 8 7 0 -3.442163 3.817343 0.726069 9 7 0 8.661467 1.011289 -1.651980 10 6 0 -1.571930 -0.220243 -0.149372 11 6 0 -0.893976 -1.578994 0.258521 12 6 0 -1.436424 0.809747 1.008313 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817062 -2.549928 -0.934197 15 6 0 0.478254 -1.405634 0.870537 16 6 0 -3.986878 -0.904013 0.469163 17 6 0 -3.548270 -0.266480 -1.777160 18 6 0 2.663828 -0.995030 1.065032 19 6 0 -5.327196 -1.132324 0.191435 20 6 0 -4.886040 -0.481837 -2.108328 21 6 0 -3.098643 2.706275 1.366362 22 6 0 2.423527 -1.376946 2.363744 23 6 0 -5.753537 -0.911338 -1.112610 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620993 3.804830 -0.356630 26 6 0 5.141459 -0.594415 1.261497 27 6 0 4.024934 -0.131267 -0.833891 28 6 0 6.350348 -0.188741 0.714259 29 6 0 5.229263 0.276344 -1.392275 30 6 0 6.403540 0.251193 -0.620687 31 6 0 7.648671 0.670262 -1.189751 32 1 0 -1.535272 -2.019417 1.026498 33 1 0 -0.376972 1.023145 1.163576 34 1 0 -1.864322 0.423981 1.932567 35 1 0 -0.165976 -2.147795 -1.711278 36 1 0 -1.809383 -2.719926 -1.358789 37 1 0 -0.415356 -3.512135 -0.605517 38 1 0 -1.066915 1.224733 -1.353730 39 1 0 -2.850967 0.060759 -2.538579 40 1 0 -6.007414 -1.468690 0.964115 41 1 0 -5.253129 -0.322700 -3.115592 42 1 0 -3.519734 2.338861 2.291392 43 1 0 3.112708 -1.438318 3.192792 44 1 0 -2.623635 4.572578 -1.117845 45 1 0 5.124505 -0.935426 2.290792 46 1 0 3.117019 -0.112202 -1.424322 47 1 0 7.255023 -0.211745 1.311709 48 1 0 5.267198 0.615064 -2.421847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463813 0.000000 3 F 8.794684 4.697042 0.000000 4 O 4.668649 4.289490 6.325463 0.000000 5 N 5.155642 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343470 8.759401 3.148500 4.814870 7 N 6.016599 4.798461 6.617039 2.801328 1.362676 8 N 7.243443 5.049717 6.482356 4.817481 2.198617 9 N 9.385265 12.879662 15.859247 9.579662 11.082024 10 C 3.912032 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743181 2.978669 6.412849 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103216 6.412845 2.838923 5.066010 15 C 1.767061 4.157601 7.872739 3.048641 4.335278 16 C 5.267590 1.361999 3.602135 3.753325 3.516748 17 C 6.308914 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278460 10.026637 4.437273 5.686006 19 C 6.570203 2.343426 2.353921 4.888326 4.560270 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043794 3.880710 6.165814 4.230475 1.347388 22 C 1.724365 6.036141 10.202293 5.190744 5.932493 23 C 7.535922 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657018 11.188023 5.226926 6.624424 25 C 7.160297 5.445778 6.711465 4.050451 2.100844 26 C 4.724799 8.747159 12.493588 6.596301 7.748669 27 C 4.999353 8.088994 11.135781 4.943830 6.700421 28 C 6.102536 10.023938 13.601479 7.517614 8.760577 29 C 6.319482 9.453199 12.360363 6.112360 7.844986 30 C 6.795677 10.348910 13.548203 7.315960 8.810290 31 C 8.223336 11.741041 14.810935 8.540911 10.043692 32 H 2.778626 2.341792 6.096659 3.316047 4.137062 33 H 3.341908 3.897981 7.469359 2.612434 2.077573 34 H 3.490558 2.316418 6.362787 3.368110 2.063723 35 H 4.398461 4.964133 6.967430 2.554003 5.232807 36 H 4.789702 3.913718 5.479512 3.127872 5.219424 37 H 3.803965 4.607048 7.098178 3.867518 5.975321 38 H 5.274528 4.630903 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964474 2.577775 2.617161 5.859939 5.262515 41 H 8.406659 5.207530 2.604387 4.775194 5.490167 42 H 5.950920 3.507531 6.178948 4.903518 2.135913 43 H 2.456337 6.849913 11.162555 6.238469 6.766755 44 H 8.093213 6.449541 7.221751 4.647963 3.142443 45 H 4.454132 8.719404 12.727615 7.093159 7.995598 46 H 4.932211 7.476006 10.218732 4.019462 6.054161 47 H 6.799630 10.878251 14.591815 8.554927 9.662070 48 H 7.142311 9.930995 12.481872 6.263208 8.147746 6 7 8 9 10 6 N 0.000000 7 N 5.098550 0.000000 8 N 6.970445 2.262725 0.000000 9 N 7.635691 10.674228 12.650174 0.000000 10 C 3.247229 3.008718 4.535005 10.416185 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586757 2.448054 3.626055 10.444385 1.555467 13 C 4.697325 3.474569 4.468201 11.870340 1.542534 14 C 3.052486 5.432122 7.084474 10.150861 2.571615 15 C 1.299551 4.923639 6.532229 8.897729 2.578491 16 C 5.542695 4.367733 4.759613 12.967200 2.584976 17 C 5.535672 3.760231 4.791139 12.277053 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474005 19 C 6.878146 5.297678 5.323381 14.271508 3.879441 20 C 6.873242 4.794414 5.348040 13.637178 3.858661 21 C 6.064831 2.209483 1.327574 12.259019 3.632191 22 C 2.321093 6.534607 8.004307 7.793690 4.859773 23 C 7.428951 5.449835 5.575268 14.552655 4.346410 24 C 2.463842 6.714895 8.607165 5.409099 5.579329 25 C 6.408365 1.327067 1.358938 11.695115 4.164698 26 C 3.757856 7.888458 9.665860 4.843252 6.870237 27 C 2.842627 6.515108 8.589676 4.844805 5.639271 28 C 4.895245 8.738312 10.580269 3.518584 7.969274 29 C 4.230823 7.516281 9.603107 3.519605 6.931640 30 C 5.091923 8.578083 10.557890 2.596063 8.003282 31 C 6.489618 9.704197 11.686791 1.164350 9.321742 32 H 3.335391 5.007078 6.147703 10.969636 2.149660 33 H 2.957927 2.747692 4.170653 9.466830 2.167434 34 H 4.075262 3.319155 3.931936 11.134906 2.198861 35 H 2.833047 5.338359 7.228896 9.375877 2.851616 36 H 4.089921 5.568708 7.053260 11.119651 2.787021 37 H 3.282586 6.432909 8.040890 10.195350 3.518847 38 H 3.801322 1.947136 4.085216 9.735293 1.947684 39 H 5.317703 3.599026 5.011922 11.585582 2.724557 40 H 7.604724 6.132478 5.880418 15.105307 4.740463 41 H 7.619029 5.367096 5.931098 14.054809 4.728656 42 H 6.418991 3.239036 2.154567 12.872230 4.037361 43 H 3.364248 7.402621 8.756313 7.762804 5.882143 44 H 7.112247 2.106055 2.154156 11.845742 5.001516 45 H 4.120757 8.301528 9.920936 5.643160 7.162969 46 H 2.462675 5.782387 7.942818 5.661711 4.860392 47 H 5.860905 9.682831 11.445798 3.501050 8.947062 48 H 4.858204 7.650207 9.798823 3.502963 7.255036 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837472 4.511112 17 C 3.593322 3.657460 1.400549 3.658445 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859830 5.851420 20 C 4.768889 4.825090 2.447648 4.712979 6.205053 21 C 4.944836 2.547153 3.672465 6.174613 5.472461 22 C 3.934287 4.638755 6.242205 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558385 24 C 4.961558 5.591966 7.085298 5.364137 3.597617 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196922 6.730849 8.383475 6.644477 4.749359 27 C 5.242610 5.840005 7.099709 5.413401 4.136185 28 C 7.390584 7.856034 9.488038 7.724272 5.998895 29 C 6.607682 7.104838 8.370375 6.689970 5.524623 30 C 7.574717 8.026871 9.489842 7.751236 6.330706 31 C 8.951730 9.348257 10.790291 9.061102 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156432 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677839 4.985589 40 H 5.163068 5.107560 3.433475 5.631377 6.486649 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135831 2.885249 3.971674 6.450513 5.658974 43 H 4.968225 5.524523 7.246706 5.806102 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022421 45 H 6.384859 6.909137 8.651801 6.950496 4.881176 46 H 4.590372 5.244192 6.256803 4.654000 3.728595 47 H 8.329751 8.756526 10.470761 8.698836 6.895259 48 H 7.068121 7.532758 8.616792 7.017727 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824671 4.349847 6.855401 4.591486 5.043047 22 C 6.701224 7.351366 1.374866 8.053103 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850354 1.474339 9.307500 9.221424 25 C 4.971999 4.410591 7.279362 5.656801 5.155036 26 C 9.167889 9.211534 2.517488 10.536940 10.579184 27 C 8.153786 7.632919 2.490904 9.461276 9.008471 28 C 10.364841 10.207636 3.789930 11.727264 11.589190 29 C 9.476046 8.802719 3.773090 10.767140 10.168919 30 C 10.511093 10.032145 4.287210 11.839925 11.410742 31 C 11.858177 11.251401 5.718908 13.173083 12.621019 32 H 2.750477 3.871104 4.322418 3.982832 4.839311 33 H 4.150611 4.513113 3.650918 5.485966 5.770790 34 H 2.900063 4.132129 4.823935 4.176736 5.126414 35 H 4.571719 3.870866 4.128505 5.593719 5.021163 36 H 3.373489 3.036142 5.372131 4.159167 3.877714 37 H 4.551155 4.660705 4.313691 5.515868 5.606083 38 H 4.047305 2.925770 4.969527 5.108155 4.250590 39 H 3.356723 1.083086 6.671857 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168204 8.978188 3.405497 1.083817 42 H 3.748997 4.831328 7.131285 4.441381 5.401913 43 H 7.622845 8.392989 2.219315 8.962910 9.643480 44 H 5.862599 4.970525 7.982510 6.447430 5.625534 45 H 9.291751 9.602747 2.749722 10.662275 10.943904 46 H 7.394430 6.676404 2.679860 8.657718 8.040737 47 H 11.294665 11.236335 4.664060 12.665492 12.616458 48 H 9.813433 8.882860 4.639856 11.050963 10.217129 21 22 23 24 25 21 C 0.000000 22 C 6.939872 0.000000 23 C 5.126489 8.897540 0.000000 24 C 7.829243 2.544865 9.850680 0.000000 25 C 2.098493 7.726476 5.711968 7.948398 0.000000 26 C 8.877209 3.035533 11.155168 1.407115 9.067931 27 C 7.977350 3.786963 9.813496 1.406565 7.738798 28 C 9.904028 4.421827 12.262285 2.431996 9.878278 29 C 9.103222 4.971238 11.050371 2.432367 8.668869 30 C 10.013355 5.234326 12.222438 2.813037 9.702591 31 C 11.233157 6.642328 13.495429 4.244750 10.769662 32 H 4.989169 4.227658 4.857714 5.705385 6.083888 33 H 3.206484 3.878613 6.150667 4.666772 3.883868 34 H 2.655749 4.670643 5.116852 6.078343 4.152483 35 H 6.452473 4.889329 5.753962 4.937972 6.579965 36 H 6.207438 5.794685 4.346026 6.429291 6.650975 37 H 7.053861 4.629773 5.959654 5.384814 7.646225 38 H 3.704293 5.724643 5.156100 5.649573 3.172739 39 H 4.723205 7.343028 3.376873 7.483343 4.339569 40 H 5.104222 8.546821 2.165152 10.016715 6.404859 41 H 5.822750 9.490290 2.146821 9.898801 5.619299 42 H 1.080736 7.009623 5.209693 8.222032 3.157344 43 H 7.687287 1.079842 9.870386 2.952234 8.541916 44 H 3.143247 8.543544 6.314241 8.509150 1.081153 45 H 9.040836 2.737799 11.398050 2.167582 9.458944 46 H 7.373342 4.053388 8.911933 2.150086 7.029075 47 H 10.757147 5.080140 13.251014 3.414197 10.791289 48 H 9.418651 5.912398 11.202705 3.414756 8.755758 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419835 33 H 5.751450 4.969841 6.850356 6.206444 7.053712 34 H 7.111149 6.530308 8.327094 7.835516 8.654854 35 H 6.278475 4.732855 7.223821 5.923412 7.078352 36 H 7.726442 6.404368 8.791225 7.649921 8.764956 37 H 6.548055 5.585570 7.652549 6.843485 7.788466 38 H 6.978010 5.294894 7.828810 6.367321 7.569203 39 H 8.874047 7.086668 9.762551 8.163982 9.453068 40 H 11.187053 10.279568 12.426382 11.612950 12.629385 41 H 11.281853 9.556425 12.219917 10.639981 11.934481 42 H 9.202232 8.531761 10.309929 9.714336 10.550353 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625787 8.149249 10.322748 8.955498 10.020551 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370999 3.258471 0.000000 34 H 10.015316 2.626677 1.778357 0.000000 35 H 8.323590 3.063800 4.285343 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551944 1.775492 37 H 9.102874 2.479090 4.868257 4.902487 1.773788 38 H 8.734745 4.050846 2.617916 3.475170 3.509056 39 H 10.603454 4.332201 4.555523 4.593098 3.573698 40 H 13.989386 4.506356 6.160430 4.656749 6.460752 41 H 13.082480 5.818781 6.625669 6.125803 5.584102 42 H 11.816762 4.953043 3.588876 2.556543 6.884704 43 H 6.650395 5.160836 4.728043 5.461424 5.941636 44 H 10.988791 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947510 7.128816 6.743559 46 H 4.604688 5.593549 4.493796 6.030750 3.873504 47 H 2.681454 8.978770 7.732673 9.162535 8.243662 48 H 2.681888 8.068777 6.699137 8.357991 6.136585 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195154 4.736508 2.437528 0.000000 40 H 4.958319 6.157152 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381972 4.737896 43 H 6.825423 5.583467 6.725471 8.406026 9.388533 44 H 7.341775 8.396520 3.699606 4.735680 7.230589 45 H 8.036336 6.761516 7.502167 9.376747 11.223371 46 H 5.574402 4.970679 4.392912 6.073577 9.528901 47 H 9.776809 8.567557 8.855658 10.818041 13.326400 48 H 7.894951 7.254257 6.452407 8.137904 11.955067 41 42 43 44 45 41 H 0.000000 42 H 6.270889 0.000000 43 H 10.536961 7.685629 0.000000 44 H 5.904996 4.173174 9.360454 0.000000 45 H 11.717496 9.243583 2.261378 10.099039 0.000000 46 H 8.541901 7.991291 4.803785 7.415942 4.302299 47 H 13.269030 11.115789 4.711871 11.241902 2.453859 48 H 10.584798 10.119105 6.354713 8.923429 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375799869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1650 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3391. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1456 731. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000550 -0.000002495 -0.000001917 2 9 0.000000347 -0.000002381 -0.000000544 3 9 -0.000000073 0.000000574 -0.000000096 4 8 -0.000000177 0.000001260 0.000000470 5 7 0.000000137 -0.000001171 0.000002634 6 7 0.000000069 0.000000049 -0.000001132 7 7 -0.000000671 -0.000000014 0.000003157 8 7 -0.000000347 -0.000001058 0.000004418 9 7 -0.000000408 0.000002913 -0.000000018 10 6 0.000000030 -0.000000060 0.000000308 11 6 0.000000196 -0.000000323 -0.000001420 12 6 0.000000097 -0.000001172 0.000001174 13 6 -0.000000010 0.000000118 -0.000000168 14 6 0.000000201 0.000000835 -0.000002583 15 6 0.000000429 -0.000001098 -0.000001607 16 6 0.000000085 -0.000001104 -0.000000230 17 6 -0.000000329 0.000001422 0.000000254 18 6 0.000000198 -0.000000794 -0.000001256 19 6 0.000000118 -0.000000917 -0.000000373 20 6 -0.000000284 0.000001574 0.000000360 21 6 -0.000000203 -0.000001975 0.000003287 22 6 0.000000568 -0.000002387 -0.000001721 23 6 0.000000089 0.000000464 -0.000000146 24 6 0.000000104 -0.000000020 -0.000001145 25 6 -0.000000592 0.000000162 0.000004944 26 6 0.000000426 -0.000000675 -0.000001262 27 6 -0.000000133 0.000001473 -0.000000737 28 6 0.000000095 0.000000045 -0.000001029 29 6 -0.000000226 0.000002162 -0.000000256 30 6 -0.000000108 0.000001497 -0.000000513 31 6 -0.000000304 0.000002266 -0.000000306 32 1 0.000000442 -0.000001315 -0.000001866 33 1 -0.000000015 -0.000001304 0.000001269 34 1 0.000000206 -0.000002361 0.000000797 35 1 0.000000033 0.000001828 -0.000002181 36 1 0.000000125 0.000001216 -0.000002574 37 1 0.000000350 0.000000582 -0.000003604 38 1 -0.000000343 0.000001331 0.000001594 39 1 -0.000000364 0.000002323 0.000000617 40 1 0.000000329 -0.000001850 -0.000000608 41 1 -0.000000423 0.000002635 0.000000526 42 1 -0.000000082 -0.000002977 0.000003245 43 1 0.000000662 -0.000003024 -0.000001939 44 1 -0.000000770 0.000000789 0.000005424 45 1 0.000000421 -0.000001826 -0.000001618 46 1 -0.000000183 0.000001942 -0.000000443 47 1 0.000000188 -0.000000469 -0.000001178 48 1 -0.000000451 0.000003309 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005424 RMS 0.000001479 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 0.000000058 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= 1.73D-11 DEPred=-1.46D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.94958006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-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 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -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 0.000302 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.968602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785102 2.573021 2 9 0 -3.575949 -1.125943 1.748586 3 9 0 -7.051385 -1.125028 -1.411089 4 8 0 -0.882146 0.266428 -1.285300 5 7 0 -2.115586 2.064145 0.705486 6 7 0 1.549893 -1.023393 0.242614 7 7 0 -1.794338 2.768360 -0.416016 8 7 0 -3.442139 3.817357 0.726035 9 7 0 8.661446 1.011332 -1.651983 10 6 0 -1.571928 -0.220252 -0.149366 11 6 0 -0.893980 -1.579000 0.258541 12 6 0 -1.436424 0.809749 1.008310 13 6 0 -3.058003 -0.467623 -0.480732 14 6 0 -0.817071 -2.549947 -0.934168 15 6 0 0.478253 -1.405639 0.870552 16 6 0 -3.986883 -0.904008 0.469165 17 6 0 -3.548262 -0.266496 -1.777162 18 6 0 2.663827 -0.995035 1.065038 19 6 0 -5.327200 -1.132317 0.191433 20 6 0 -4.886032 -0.481851 -2.108334 21 6 0 -3.098631 2.706291 1.366337 22 6 0 2.423533 -1.376955 2.363750 23 6 0 -5.753534 -0.911340 -1.112616 24 6 0 3.958282 -0.571921 0.500205 25 6 0 -2.620969 3.804828 -0.356663 26 6 0 5.141473 -0.594490 1.261470 27 6 0 4.024909 -0.131184 -0.833863 28 6 0 6.350357 -0.188805 0.714231 29 6 0 5.229233 0.276439 -1.392248 30 6 0 6.403527 0.251214 -0.620688 31 6 0 7.648654 0.670295 -1.189753 32 1 0 -1.535276 -2.019413 1.026523 33 1 0 -0.376972 1.023144 1.163578 34 1 0 -1.864330 0.423992 1.932565 35 1 0 -0.165983 -2.147824 -1.711253 36 1 0 -1.809394 -2.719943 -1.358757 37 1 0 -0.415370 -3.512152 -0.605477 38 1 0 -1.066902 1.224713 -1.353733 39 1 0 -2.850954 0.060733 -2.538580 40 1 0 -6.007422 -1.468673 0.964112 41 1 0 -5.253115 -0.322723 -3.115601 42 1 0 -3.519728 2.338890 2.291370 43 1 0 3.112718 -1.438322 3.192796 44 1 0 -2.623602 4.572568 -1.117885 45 1 0 5.124535 -0.935574 2.290742 46 1 0 3.116980 -0.112063 -1.424272 47 1 0 7.255045 -0.211868 1.311658 48 1 0 5.267152 0.615224 -2.421799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463835 0.000000 3 F 8.794697 4.697042 0.000000 4 O 4.668650 4.289492 6.325463 0.000000 5 N 5.155657 3.660244 6.246025 2.952354 0.000000 6 N 2.575441 5.343476 8.759398 3.148487 4.814860 7 N 6.016610 4.798463 6.617038 2.801324 1.362676 8 N 7.243460 5.049726 6.482371 4.817482 2.198617 9 N 9.385264 12.879660 15.859228 9.579639 11.081989 10 C 3.912039 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101364 6.395889 2.406073 3.868409 12 C 3.743196 2.978671 6.412849 2.421378 1.458244 13 C 5.064400 2.381494 4.152692 2.433211 2.950442 14 C 3.921298 4.103213 6.412840 2.838924 5.066009 15 C 1.767061 4.157611 7.872742 3.048637 4.335279 16 C 5.267606 1.361998 3.602135 3.753326 3.516750 17 C 6.308921 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278470 10.026638 4.437263 5.686005 19 C 6.570219 2.343426 2.353921 4.888326 4.560272 20 C 7.450220 4.123955 2.364018 4.155528 4.698409 21 C 6.043814 3.880718 6.165823 4.230475 1.347388 22 C 1.724365 6.036160 10.202302 5.190741 5.932505 23 C 7.535934 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657026 11.188018 5.226911 6.624414 25 C 7.160310 5.445784 6.711474 4.050451 2.100845 26 C 4.724800 8.747181 12.493591 6.596301 7.748701 27 C 4.999352 8.088982 11.135762 4.943791 6.700354 28 C 6.102536 10.023955 13.601477 7.517609 8.760596 29 C 6.319480 9.453187 12.360341 6.112322 7.844918 30 C 6.795676 10.348912 13.548190 7.315940 8.810264 31 C 8.223335 11.741040 14.810919 8.540889 10.043661 32 H 2.778626 2.341797 6.096666 3.316048 4.137061 33 H 3.341918 3.897982 7.469360 2.612436 2.077573 34 H 3.490581 2.316418 6.362785 3.368110 2.063723 35 H 4.398454 4.964131 6.967423 2.554004 5.232807 36 H 4.789699 3.913711 5.479504 3.127874 5.219421 37 H 3.803956 4.607046 7.098174 3.867519 5.975320 38 H 5.274530 4.630905 6.429511 0.978330 2.458610 39 H 6.525632 4.507063 4.507870 2.342910 3.883090 40 H 6.964493 2.577775 2.617161 5.859940 5.262517 41 H 8.406666 5.207530 2.604387 4.775194 5.490167 42 H 5.950945 3.507541 6.178959 4.903520 2.135913 43 H 2.456338 6.849934 11.162567 6.238466 6.766769 44 H 8.093223 6.449547 7.221761 4.647962 3.142443 45 H 4.454132 8.719438 12.727626 7.093172 7.995668 46 H 4.932210 7.475980 10.218704 4.019400 6.054048 47 H 6.799630 10.878276 14.591818 8.554930 9.662112 48 H 7.142310 9.930972 12.481841 6.263158 8.147644 6 7 8 9 10 6 N 0.000000 7 N 5.098536 0.000000 8 N 6.970434 2.262725 0.000000 9 N 7.635691 10.674182 12.650119 0.000000 10 C 3.247223 3.008716 4.535008 10.416170 0.000000 11 C 2.506286 4.490570 5.986012 10.082960 1.572323 12 C 3.586752 2.448054 3.626056 10.444366 1.555466 13 C 4.697320 3.474568 4.468210 11.870325 1.542535 14 C 3.052491 5.432119 7.084477 10.150874 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759624 12.967190 2.584977 17 C 5.535664 3.760229 4.791149 12.277030 2.560811 18 C 1.384932 6.019294 7.781829 6.883250 4.474002 19 C 6.878146 5.297678 5.323394 14.271496 3.879442 20 C 6.873234 4.794412 5.348053 13.637155 3.858662 21 C 6.064823 2.209483 1.327574 12.258978 3.632193 22 C 2.321093 6.534614 8.004318 7.793688 4.859777 23 C 7.428947 5.449834 5.575282 14.552637 4.346410 24 C 2.463842 6.714877 8.607148 5.409099 5.579323 25 C 6.408349 1.327067 1.358937 11.695056 4.164700 26 C 3.757854 7.888485 9.665892 4.843251 6.870245 27 C 2.842629 6.515028 8.589590 4.844805 5.639242 28 C 4.895243 8.738325 10.580286 3.518583 7.969278 29 C 4.230824 7.516199 9.603016 3.519605 6.931612 30 C 5.091923 8.578048 10.557849 2.596063 8.003269 31 C 6.489617 9.704155 11.686741 1.164349 9.321728 32 H 3.335392 5.007076 6.147707 10.969637 2.149660 33 H 2.957921 2.747694 4.170650 9.466811 2.167435 34 H 4.075264 3.319156 3.931936 11.134895 2.198859 35 H 2.833050 5.338357 7.228898 9.375888 2.851616 36 H 4.089924 5.568704 7.053263 11.119661 2.787019 37 H 3.282597 6.432907 8.040893 10.195375 3.518846 38 H 3.801306 1.947132 4.085215 9.735258 1.947685 39 H 5.317690 3.599022 5.011929 11.585553 2.724556 40 H 7.604726 6.132478 5.880432 15.105299 4.740464 41 H 7.619020 5.367094 5.931110 14.054782 4.728656 42 H 6.418988 3.239036 2.154567 12.872196 4.037365 43 H 3.364248 7.402628 8.756325 7.762800 5.882147 44 H 7.112229 2.106055 2.154155 11.845673 5.001517 45 H 4.120753 8.301594 9.921016 5.643160 7.162990 46 H 2.462680 5.782254 7.942682 5.661711 4.860345 47 H 5.860903 9.682869 11.445844 3.501049 8.947073 48 H 4.858206 7.650085 9.798686 3.502963 7.254997 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511117 17 C 3.593322 3.657460 1.400548 3.658440 4.951853 18 C 3.694515 4.480237 5.950371 4.304792 2.232299 19 C 4.456172 4.424595 2.458227 4.859826 5.851426 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672471 6.174615 5.472465 22 C 3.934288 4.638768 6.242212 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204377 6.558388 24 C 4.961558 5.591962 7.085293 5.364141 3.597617 25 C 5.687405 3.498113 4.296537 6.631042 6.185483 26 C 6.196919 6.730877 8.383481 6.644462 4.749358 27 C 5.242612 5.839958 7.099685 5.413432 4.136186 28 C 7.390582 7.856052 9.488040 7.724262 5.998894 29 C 6.607684 7.104793 8.370350 6.689999 5.524623 30 C 7.574717 8.026857 9.489830 7.751246 6.330706 31 C 8.951730 9.348239 10.790276 9.061114 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480527 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156440 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266244 2.720827 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755107 3.806114 3.775407 39 H 3.787131 3.891318 2.134659 3.677835 4.985584 40 H 5.163071 5.107561 3.433475 5.631373 6.486656 41 H 5.653772 5.732039 3.432499 5.421961 7.064751 42 H 5.135836 2.885250 3.971681 6.450517 5.658981 43 H 4.968226 5.524536 7.246714 5.806099 3.512022 44 H 6.536661 4.482066 5.098842 7.350342 7.022418 45 H 6.384853 6.909194 8.651819 6.950462 4.881172 46 H 4.590377 5.244109 6.256764 4.654056 3.728597 47 H 8.329748 8.756561 10.470770 8.698816 6.895258 48 H 7.068124 7.532690 8.616757 7.017771 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870147 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824679 4.349853 6.855401 4.591496 5.043054 22 C 6.701236 7.351368 1.374866 8.053116 8.615712 23 C 2.371317 2.391792 8.694893 1.389654 1.388696 24 C 7.952163 7.850343 1.474339 9.307500 9.221414 25 C 4.972007 4.410598 7.279354 5.656810 5.155045 26 C 9.167902 9.211533 2.517488 10.536951 10.579183 27 C 8.153768 7.632892 2.490905 9.461259 9.008446 28 C 10.364849 10.207631 3.789930 11.727270 11.589183 29 C 9.476028 8.802690 3.773090 10.767121 10.168892 30 C 10.511086 10.032127 4.287209 11.839918 11.410724 31 C 11.858168 11.251380 5.718907 13.173073 12.620997 32 H 2.750483 3.871109 4.322418 3.982839 4.839317 33 H 4.150612 4.513114 3.650920 5.485967 5.770792 34 H 2.900062 4.132127 4.823945 4.176734 5.126412 35 H 4.571715 3.870859 4.128503 5.593713 5.021155 36 H 3.373482 3.036137 5.372132 4.159159 3.877709 37 H 4.551151 4.660702 4.313694 5.515864 5.606079 38 H 4.047307 2.925772 4.969515 5.108156 4.250592 39 H 3.356723 1.083086 6.671846 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978181 3.405497 1.083817 42 H 3.749007 4.831335 7.131290 4.441392 5.401922 43 H 7.622860 8.392992 2.219315 8.962926 9.643486 44 H 5.862606 4.970532 7.982498 6.447439 5.625543 45 H 9.291774 9.602755 2.749721 10.662296 10.943910 46 H 7.394400 6.676363 2.679861 8.657690 8.040701 47 H 11.294680 11.236335 4.664060 12.665505 12.616457 48 H 9.813404 8.882821 4.639856 11.050935 10.217092 21 22 23 24 25 21 C 0.000000 22 C 6.939887 0.000000 23 C 5.126498 8.897548 0.000000 24 C 7.829233 2.544865 9.850674 0.000000 25 C 2.098493 7.726482 5.711977 7.948377 0.000000 26 C 8.877244 3.035534 11.155172 1.407115 9.067957 27 C 7.977278 3.786962 9.813475 1.406565 7.738708 28 C 9.904049 4.421827 12.262284 2.431996 9.878289 29 C 9.103147 4.971236 11.050348 2.432367 8.668773 30 C 10.013325 5.234325 12.222425 2.813037 9.702546 31 C 11.233121 6.642327 13.495413 4.244750 10.769609 32 H 4.989172 4.227659 4.857721 5.705385 6.083890 33 H 3.206482 3.878623 6.150668 4.666768 3.883867 34 H 2.655749 4.670664 5.116850 6.078347 4.152483 35 H 6.452474 4.889323 5.753955 4.937973 6.579965 36 H 6.207439 5.794683 4.346019 6.429294 6.650977 37 H 7.053863 4.629768 5.959649 5.384824 7.646226 38 H 3.704291 5.724640 5.156101 5.649554 3.172738 39 H 4.723209 7.343025 3.376873 7.483326 4.339574 40 H 5.104232 8.546836 2.165152 10.016718 6.404868 41 H 5.822757 9.490292 2.146821 9.898788 5.619308 42 H 1.080737 7.009643 5.209703 8.222027 3.157343 43 H 7.687303 1.079842 9.870396 2.952232 8.541923 44 H 3.143247 8.543547 6.314250 8.509124 1.081153 45 H 9.040916 2.737801 11.398062 2.167582 9.459016 46 H 7.373224 4.053386 8.911902 2.150086 7.028931 47 H 10.757195 5.080141 13.251019 3.414197 10.791329 48 H 9.418538 5.912396 11.202673 3.414756 8.755615 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541881 8.419836 33 H 5.751483 4.969789 6.850378 6.206396 7.053698 34 H 7.111184 6.530273 8.327120 7.835482 8.654849 35 H 6.278456 4.732887 7.223808 5.923442 7.078360 36 H 7.726427 6.404395 8.791215 7.649947 8.764964 37 H 6.548033 5.585623 7.652537 6.843535 7.788486 38 H 6.978016 5.294834 7.828808 6.367262 7.569173 39 H 8.874040 7.086634 9.762539 8.163947 9.453043 40 H 11.187067 10.279555 12.426392 11.612935 12.629381 41 H 11.281847 9.556398 12.219906 10.639951 11.934459 42 H 9.202272 8.531699 10.309955 9.714271 10.550330 43 H 2.925391 4.330667 4.264608 5.333166 5.312872 44 H 9.625810 8.149151 10.322755 8.955391 10.020498 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877346 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370982 3.258466 0.000000 34 H 10.015308 2.626674 1.778357 0.000000 35 H 8.323599 3.063800 4.285348 4.772424 0.000000 36 H 10.048728 2.501089 4.735473 4.551939 1.775492 37 H 9.102897 2.479090 4.868259 4.902487 1.773788 38 H 8.734712 4.050845 2.617917 3.475169 3.509058 39 H 10.603427 4.332203 4.555524 4.593095 3.573691 40 H 13.989379 4.506363 6.160431 4.656748 6.460746 41 H 13.082455 5.818787 6.625670 6.125801 5.584094 42 H 11.816733 4.953049 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728052 5.461447 5.941630 44 H 10.988728 7.016920 4.780255 5.205038 7.180227 45 H 4.589536 6.864840 5.947575 7.128880 6.743522 46 H 4.604688 5.593556 4.493703 6.030684 3.873568 47 H 2.681454 8.978767 7.732714 9.162578 8.243638 48 H 2.681888 8.068783 6.699064 8.357935 6.136633 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736504 2.437530 0.000000 40 H 4.958311 6.157148 6.085678 4.956938 0.000000 41 H 4.548889 6.314821 4.798241 2.500074 4.304213 42 H 6.468420 7.229347 4.532606 5.381977 4.737908 43 H 6.825421 5.583463 6.725467 8.406023 9.388553 44 H 7.341776 8.396521 3.699604 4.735686 7.230598 45 H 8.036304 6.761463 7.502195 9.376748 11.223396 46 H 5.574450 4.970767 4.392814 6.073531 9.528877 47 H 9.776789 8.567529 8.855670 10.818034 13.326417 48 H 7.894991 7.254330 6.452324 8.137858 11.955042 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685652 0.000000 44 H 5.905005 4.173174 9.360457 0.000000 45 H 11.717498 9.243668 2.261385 10.099109 0.000000 46 H 8.541866 7.991186 4.803779 7.415789 4.302299 47 H 13.269024 11.115842 4.711872 11.241939 2.453860 48 H 10.584759 10.119004 6.354707 8.923271 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691304 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377417067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 95. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3438 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 95. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1482 491. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000652 -0.000002896 -0.000001953 2 9 0.000000455 -0.000002348 -0.000000674 3 9 -0.000000047 0.000000565 -0.000000108 4 8 -0.000000286 0.000001261 0.000000559 5 7 -0.000000540 -0.000000897 0.000002561 6 7 0.000000282 -0.000000214 -0.000001337 7 7 -0.000000157 0.000000422 0.000003552 8 7 -0.000000503 -0.000001458 0.000005026 9 7 -0.000000358 0.000002906 -0.000000084 10 6 -0.000000038 -0.000000061 -0.000000172 11 6 0.000000284 -0.000000517 -0.000001530 12 6 -0.000000068 -0.000001420 0.000001181 13 6 -0.000000018 0.000000074 0.000000286 14 6 0.000000179 0.000000937 -0.000002453 15 6 0.000000128 -0.000000632 -0.000001311 16 6 0.000000283 -0.000000983 -0.000000373 17 6 -0.000000122 0.000001434 0.000000384 18 6 0.000000359 -0.000000817 -0.000001442 19 6 0.000000223 -0.000000936 -0.000000343 20 6 -0.000000206 0.000001644 0.000000191 21 6 -0.000000145 -0.000001794 0.000003658 22 6 0.000000453 -0.000002057 -0.000001747 23 6 -0.000000211 0.000000373 0.000000042 24 6 0.000000168 -0.000000038 -0.000001007 25 6 -0.000000525 -0.000000179 0.000004144 26 6 0.000000042 -0.000000709 -0.000001290 27 6 -0.000000084 0.000001351 -0.000000476 28 6 0.000000149 0.000000074 -0.000000989 29 6 -0.000000283 0.000002196 -0.000000466 30 6 -0.000000179 0.000001501 -0.000000567 31 6 -0.000000196 0.000002305 -0.000000248 32 1 0.000000350 -0.000001329 -0.000001835 33 1 0.000000056 -0.000001333 0.000001233 34 1 0.000000208 -0.000002315 0.000000859 35 1 0.000000028 0.000001779 -0.000002195 36 1 0.000000187 0.000001197 -0.000002562 37 1 0.000000390 0.000000580 -0.000003635 38 1 -0.000000390 0.000001275 0.000001533 39 1 -0.000000407 0.000002355 0.000000520 40 1 0.000000314 -0.000001843 -0.000000635 41 1 -0.000000398 0.000002649 0.000000480 42 1 0.000000106 -0.000002912 0.000002984 43 1 0.000000602 -0.000003054 -0.000001839 44 1 -0.000000784 0.000000899 0.000005360 45 1 0.000000465 -0.000001769 -0.000001662 46 1 -0.000000219 0.000001921 -0.000000494 47 1 0.000000224 -0.000000458 -0.000001152 48 1 -0.000000421 0.000003269 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005360 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000067 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= -5.91D-12 DEPred=-1.97D-11 R= 3.00D-01 Trust test= 3.00D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.40526614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 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D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D87 3.13922 0.00000 0.00000 0.00001 0.00001 3.13922 D88 0.00051 -0.00000 0.00000 -0.00001 -0.00001 0.00051 D89 -3.07694 -0.00000 0.00000 -0.00007 -0.00007 -3.07701 D90 0.06530 -0.00000 0.00000 -0.00007 -0.00007 0.06523 D91 0.06719 -0.00000 0.00000 -0.00007 -0.00007 0.06712 D92 -3.07375 -0.00000 0.00000 -0.00007 -0.00007 -3.07382 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D102 0.00816 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13408 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.275959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785096 2.573006 2 9 0 -3.575935 -1.125958 1.748580 3 9 0 -7.051389 -1.125030 -1.411076 4 8 0 -0.882154 0.266450 -1.285305 5 7 0 -2.115595 2.064144 0.705504 6 7 0 1.549898 -1.023390 0.242601 7 7 0 -1.794354 2.768374 -0.415990 8 7 0 -3.442167 3.817341 0.726071 9 7 0 8.661470 1.011284 -1.651979 10 6 0 -1.571930 -0.220242 -0.149373 11 6 0 -0.893976 -1.578993 0.258519 12 6 0 -1.436424 0.809748 1.008312 13 6 0 -3.058004 -0.467615 -0.480734 14 6 0 -0.817061 -2.549925 -0.934200 15 6 0 0.478254 -1.405633 0.870535 16 6 0 -3.986877 -0.904013 0.469163 17 6 0 -3.548271 -0.266478 -1.777160 18 6 0 2.663828 -0.995029 1.065032 19 6 0 -5.327195 -1.132325 0.191437 20 6 0 -4.886042 -0.481836 -2.108327 21 6 0 -3.098645 2.706274 1.366364 22 6 0 2.423527 -1.376945 2.363744 23 6 0 -5.753537 -0.911338 -1.112608 24 6 0 3.958287 -0.571921 0.500203 25 6 0 -2.620998 3.804830 -0.356628 26 6 0 5.141459 -0.594412 1.261499 27 6 0 4.024937 -0.131272 -0.833892 28 6 0 6.350348 -0.188739 0.714261 29 6 0 5.229266 0.276339 -1.392276 30 6 0 6.403542 0.251190 -0.620686 31 6 0 7.648674 0.670258 -1.189750 32 1 0 -1.535272 -2.019417 1.026495 33 1 0 -0.376972 1.023147 1.163574 34 1 0 -1.864321 0.423981 1.932567 35 1 0 -0.165974 -2.147792 -1.711281 36 1 0 -1.809382 -2.719923 -1.358792 37 1 0 -0.415354 -3.512133 -0.605520 38 1 0 -1.066917 1.224735 -1.353731 39 1 0 -2.850969 0.060761 -2.538580 40 1 0 -6.007412 -1.468691 0.964117 41 1 0 -5.253131 -0.322700 -3.115591 42 1 0 -3.519735 2.338859 2.291393 43 1 0 3.112707 -1.438317 3.192792 44 1 0 -2.623642 4.572577 -1.117844 45 1 0 5.124504 -0.935420 2.290795 46 1 0 3.117022 -0.112209 -1.424325 47 1 0 7.255022 -0.211741 1.311712 48 1 0 5.267202 0.615055 -2.421849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463810 0.000000 3 F 8.794682 4.697042 0.000000 4 O 4.668650 4.289489 6.325464 0.000000 5 N 5.155641 3.660239 6.246023 2.952355 0.000000 6 N 2.575441 5.343469 8.759402 3.148502 4.814871 7 N 6.016599 4.798460 6.617039 2.801328 1.362676 8 N 7.243442 5.049715 6.482353 4.817481 2.198617 9 N 9.385265 12.879662 15.859249 9.579665 11.082029 10 C 3.912032 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395887 2.406074 3.868410 12 C 3.743180 2.978667 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950441 14 C 3.921304 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157599 7.872738 3.048642 4.335278 16 C 5.267588 1.361999 3.602135 3.753325 3.516747 17 C 6.308913 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278457 10.026637 4.437274 5.686008 19 C 6.570200 2.343426 2.353921 4.888326 4.560269 20 C 7.450210 4.123955 2.364019 4.155528 4.698408 21 C 6.043792 3.880708 6.165812 4.230475 1.347388 22 C 1.724365 6.036138 10.202291 5.190745 5.932493 23 C 7.535920 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657017 11.188024 5.226928 6.624426 25 C 7.160297 5.445776 6.711463 4.050451 2.100844 26 C 4.724799 8.747157 12.493588 6.596302 7.748669 27 C 4.999353 8.088993 11.135784 4.943834 6.700426 28 C 6.102536 10.023936 13.601479 7.517616 8.760579 29 C 6.319482 9.453199 12.360366 6.112363 7.844992 30 C 6.795677 10.348909 13.548205 7.315963 8.810294 31 C 8.223336 11.741040 14.810938 8.540914 10.043697 32 H 2.778626 2.341790 6.096657 3.316048 4.137061 33 H 3.341908 3.897980 7.469359 2.612434 2.077573 34 H 3.490556 2.316417 6.362787 3.368110 2.063723 35 H 4.398462 4.964132 6.967431 2.554004 5.232807 36 H 4.789702 3.913719 5.479512 3.127872 5.219424 37 H 3.803966 4.607047 7.098178 3.867518 5.975321 38 H 5.274529 4.630903 6.429509 0.978330 2.458614 39 H 6.525631 4.507063 4.507869 2.342913 3.883092 40 H 6.964471 2.577776 2.617161 5.859939 5.262513 41 H 8.406658 5.207530 2.604388 4.775195 5.490166 42 H 5.950918 3.507529 6.178946 4.903518 2.135913 43 H 2.456337 6.849909 11.162553 6.238470 6.766755 44 H 8.093213 6.449539 7.221749 4.647962 3.142443 45 H 4.454132 8.719400 12.727614 7.093160 7.995596 46 H 4.932211 7.476007 10.218735 4.019467 6.054169 47 H 6.799630 10.878248 14.591815 8.554928 9.662070 48 H 7.142311 9.930996 12.481876 6.263213 8.147753 6 7 8 9 10 6 N 0.000000 7 N 5.098553 0.000000 8 N 6.970447 2.262725 0.000000 9 N 7.635691 10.674235 12.650182 0.000000 10 C 3.247230 3.008718 4.535004 10.416187 0.000000 11 C 2.506286 4.490572 5.986008 10.082960 1.572324 12 C 3.586758 2.448054 3.626055 10.444388 1.555467 13 C 4.697326 3.474569 4.468199 11.870342 1.542534 14 C 3.052485 5.432122 7.084473 10.150860 2.571615 15 C 1.299551 4.923639 6.532229 8.897729 2.578491 16 C 5.542695 4.367731 4.759610 12.967201 2.584976 17 C 5.535673 3.760231 4.791138 12.277057 2.560811 18 C 1.384932 6.019304 7.781836 6.883251 4.474005 19 C 6.878146 5.297677 5.323378 14.271509 3.879441 20 C 6.873243 4.794414 5.348038 13.637182 3.858661 21 C 6.064832 2.209483 1.327574 12.259025 3.632191 22 C 2.321093 6.534608 8.004307 7.793690 4.859773 23 C 7.428952 5.449834 5.575265 14.552657 4.346410 24 C 2.463842 6.714898 8.607169 5.409099 5.579330 25 C 6.408367 1.327067 1.358938 11.695124 4.164697 26 C 3.757856 7.888460 9.665861 4.843252 6.870237 27 C 2.842627 6.515115 8.589683 4.844805 5.639273 28 C 4.895245 8.738315 10.580272 3.518584 7.969275 29 C 4.230823 7.516289 9.603116 3.519605 6.931642 30 C 5.091923 8.578089 10.557896 2.596063 8.003283 31 C 6.489618 9.704203 11.686798 1.164350 9.321744 32 H 3.335391 5.007077 6.147702 10.969636 2.149660 33 H 2.957928 2.747692 4.170653 9.466832 2.167434 34 H 4.075262 3.319155 3.931936 11.134907 2.198861 35 H 2.833047 5.338360 7.228895 9.375876 2.851616 36 H 4.089920 5.568708 7.053259 11.119650 2.787021 37 H 3.282585 6.432909 8.040890 10.195348 3.518847 38 H 3.801324 1.947137 4.085216 9.735297 1.947684 39 H 5.317705 3.599026 5.011921 11.585586 2.724557 40 H 7.604723 6.132477 5.880415 15.105308 4.740462 41 H 7.619031 5.367096 5.931095 14.054814 4.728656 42 H 6.418992 3.239036 2.154567 12.872234 4.037361 43 H 3.364248 7.402622 8.756314 7.762804 5.882143 44 H 7.112250 2.106055 2.154156 11.845753 5.001515 45 H 4.120757 8.301528 9.920934 5.643160 7.162969 46 H 2.462675 5.782396 7.942828 5.661711 4.860395 47 H 5.860905 9.682832 11.445799 3.501050 8.947062 48 H 4.858204 7.650217 9.798834 3.502963 7.255039 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172697 3.119690 1.398411 3.837472 4.511110 17 C 3.593322 3.657460 1.400549 3.658445 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859831 5.851419 20 C 4.768889 4.825090 2.447648 4.712979 6.205053 21 C 4.944835 2.547153 3.672464 6.174613 5.472460 22 C 3.934287 4.638754 6.242205 4.770086 2.452464 23 C 5.093240 5.108611 2.803936 5.204383 6.558385 24 C 4.961558 5.591967 7.085299 5.364137 3.597618 25 C 5.687404 3.498113 4.296529 6.631040 6.185484 26 C 6.196922 6.730848 8.383475 6.644478 4.749359 27 C 5.242610 5.840009 7.099711 5.413399 4.136185 28 C 7.390584 7.856034 9.488039 7.724272 5.998895 29 C 6.607682 7.104841 8.370377 6.689968 5.524623 30 C 7.574717 8.026873 9.489843 7.751235 6.330706 31 C 8.951730 9.348259 10.790293 9.061101 7.743967 32 H 1.093170 2.830949 2.645476 2.154435 2.110767 33 H 2.803132 1.091826 3.480525 4.166675 2.591573 34 H 2.784943 1.089108 2.836167 4.261364 3.156430 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787133 3.891319 2.134660 3.677839 4.985590 40 H 5.163067 5.107560 3.433475 5.631378 6.486647 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135830 2.885249 3.971673 6.450513 5.658973 43 H 4.968225 5.524522 7.246706 5.806102 3.512021 44 H 6.536661 4.482065 5.098835 7.350341 7.022421 45 H 6.384859 6.909135 8.651801 6.950498 4.881176 46 H 4.590372 5.244197 6.256806 4.653997 3.728595 47 H 8.329751 8.756525 10.470762 8.698836 6.895259 48 H 7.068121 7.532763 8.616795 7.017724 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870154 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824669 4.349846 6.855402 4.591484 5.043045 22 C 6.701222 7.351366 1.374866 8.053101 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850356 1.474339 9.307500 9.221426 25 C 4.971997 4.410589 7.279365 5.656799 5.155034 26 C 9.167888 9.211536 2.517488 10.536939 10.579186 27 C 8.153787 7.632923 2.490904 9.461277 9.008475 28 C 10.364840 10.207638 3.789930 11.727263 11.589192 29 C 9.476047 8.802723 3.773090 10.767141 10.168923 30 C 10.511093 10.032148 4.287210 11.839926 11.410745 31 C 11.858177 11.251404 5.718908 13.173084 12.621022 32 H 2.750475 3.871103 4.322418 3.982830 4.839310 33 H 4.150610 4.513113 3.650919 5.485965 5.770790 34 H 2.900063 4.132129 4.823934 4.176735 5.126414 35 H 4.571720 3.870867 4.128505 5.593720 5.021164 36 H 3.373490 3.036142 5.372131 4.159168 3.877715 37 H 4.551155 4.660706 4.313690 5.515868 5.606083 38 H 4.047305 2.925770 4.969529 5.108155 4.250590 39 H 3.356723 1.083086 6.671859 3.874033 2.149662 40 H 2.155551 3.873924 8.684753 1.082992 3.416323 41 H 3.846009 2.168203 8.978189 3.405497 1.083817 42 H 3.748995 4.831327 7.131285 4.441379 5.401912 43 H 7.622843 8.392989 2.219316 8.962908 9.643480 44 H 5.862597 4.970523 7.982514 6.447428 5.625532 45 H 9.291749 9.602748 2.749722 10.662274 10.943904 46 H 7.394432 6.676408 2.679860 8.657720 8.040741 47 H 11.294664 11.236337 4.664060 12.665491 12.616459 48 H 9.813435 8.882865 4.639856 11.050965 10.217134 21 22 23 24 25 21 C 0.000000 22 C 6.939872 0.000000 23 C 5.126487 8.897539 0.000000 24 C 7.829245 2.544865 9.850680 0.000000 25 C 2.098493 7.726477 5.711966 7.948403 0.000000 26 C 8.877209 3.035533 11.155168 1.407115 9.067933 27 C 7.977356 3.786963 9.813498 1.406565 7.738807 28 C 9.904030 4.421827 12.262286 2.431996 9.878282 29 C 9.103228 4.971238 11.050373 2.432367 8.668879 30 C 10.013359 5.234326 12.222440 2.813037 9.702598 31 C 11.233162 6.642328 13.495431 4.244751 10.769670 32 H 4.989168 4.227658 4.857712 5.705385 6.083887 33 H 3.206484 3.878613 6.150666 4.666774 3.883868 34 H 2.655748 4.670641 5.116852 6.078343 4.152483 35 H 6.452473 4.889330 5.753963 4.937972 6.579965 36 H 6.207438 5.794685 4.346027 6.429291 6.650974 37 H 7.053861 4.629773 5.959654 5.384813 7.646225 38 H 3.704293 5.724644 5.156100 5.649577 3.172739 39 H 4.723205 7.343030 3.376873 7.483346 4.339568 40 H 5.104220 8.546818 2.165152 10.016714 6.404857 41 H 5.822749 9.490290 2.146821 9.898803 5.619297 42 H 1.080736 7.009622 5.209691 8.222033 3.157344 43 H 7.687286 1.079842 9.870384 2.952234 8.541918 44 H 3.143247 8.543546 6.314238 8.509155 1.081153 45 H 9.040834 2.737799 11.398049 2.167582 9.458944 46 H 7.373350 4.053388 8.911936 2.150086 7.029086 47 H 10.757147 5.080140 13.251015 3.414197 10.791292 48 H 9.418659 5.912398 11.202709 3.414756 8.755770 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419835 33 H 5.751449 4.969845 6.850357 6.206448 7.053714 34 H 7.111147 6.530310 8.327093 7.835518 8.654855 35 H 6.278476 4.732853 7.223822 5.923410 7.078352 36 H 7.726442 6.404367 8.791225 7.649919 8.764955 37 H 6.548055 5.585567 7.652548 6.843481 7.788464 38 H 6.978012 5.294899 7.828813 6.367327 7.569207 39 H 8.874050 7.086672 9.762554 8.163987 9.453072 40 H 11.187051 10.279569 12.426380 11.612951 12.629385 41 H 11.281854 9.556429 12.219920 10.639986 11.934485 42 H 9.202231 8.531766 10.309929 9.714341 10.550356 43 H 2.925390 4.330672 4.264608 5.333171 5.312876 44 H 9.625790 8.149259 10.322753 8.955508 10.020559 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371001 3.258472 0.000000 34 H 10.015317 2.626677 1.778357 0.000000 35 H 8.323589 3.063800 4.285343 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551944 1.775492 37 H 9.102872 2.479090 4.868257 4.902487 1.773788 38 H 8.734750 4.050846 2.617916 3.475171 3.509057 39 H 10.603459 4.332200 4.555524 4.593099 3.573700 40 H 13.989386 4.506354 6.160430 4.656749 6.460752 41 H 13.082484 5.818780 6.625669 6.125803 5.584103 42 H 11.816766 4.953042 3.588877 2.556543 6.884704 43 H 6.650396 5.160836 4.728043 5.461422 5.941636 44 H 10.988800 7.016917 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947508 7.128812 6.743561 46 H 4.604688 5.593549 4.493801 6.030754 3.873501 47 H 2.681454 8.978770 7.732673 9.162533 8.243662 48 H 2.681888 8.068777 6.699142 8.357994 6.136582 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195154 4.736508 2.437529 0.000000 40 H 4.958320 6.157152 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229342 4.532606 5.381972 4.737894 43 H 6.825423 5.583467 6.725472 8.406028 9.388530 44 H 7.341774 8.396520 3.699606 4.735679 7.230587 45 H 8.036337 6.761518 7.502168 9.376748 11.223368 46 H 5.574399 4.970674 4.392920 6.073582 9.528902 47 H 9.776809 8.567558 8.855660 10.818044 13.326399 48 H 7.894949 7.254252 6.452414 8.137910 11.955069 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536961 7.685628 0.000000 44 H 5.904994 4.173174 9.360456 0.000000 45 H 11.717497 9.243580 2.261378 10.099040 0.000000 46 H 8.541905 7.991298 4.803785 7.415954 4.302299 47 H 13.269032 11.115787 4.711871 11.241905 2.453859 48 H 10.584804 10.119112 6.354713 8.923443 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691316 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375882279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1650 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1650 1449. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 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 0.000000535 -0.000002458 -0.000001907 2 9 0.000000306 -0.000002400 -0.000000492 3 9 -0.000000077 0.000000576 -0.000000094 4 8 -0.000000173 0.000001218 0.000000482 5 7 0.000000229 -0.000001248 0.000002691 6 7 0.000000015 0.000000097 -0.000001097 7 7 -0.000000773 -0.000000035 0.000003154 8 7 -0.000000305 -0.000001013 0.000004315 9 7 -0.000000421 0.000002911 -0.000000007 10 6 0.000000027 -0.000000064 0.000000362 11 6 0.000000182 -0.000000288 -0.000001407 12 6 0.000000127 -0.000001138 0.000001174 13 6 -0.000000012 0.000000122 -0.000000255 14 6 0.000000214 0.000000830 -0.000002599 15 6 0.000000490 -0.000001167 -0.000001673 16 6 0.000000056 -0.000001107 -0.000000271 17 6 -0.000000335 0.000001418 0.000000274 18 6 0.000000180 -0.000000813 -0.000001256 19 6 0.000000105 -0.000000916 -0.000000365 20 6 -0.000000290 0.000001566 0.000000379 21 6 -0.000000188 -0.000002017 0.000003232 22 6 0.000000572 -0.000002414 -0.000001705 23 6 0.000000119 0.000000469 -0.000000165 24 6 0.000000109 -0.000000017 -0.000001160 25 6 -0.000000621 0.000000274 0.000004997 26 6 0.000000464 -0.000000669 -0.000001261 27 6 -0.000000147 0.000001486 -0.000000764 28 6 0.000000083 0.000000037 -0.000001023 29 6 -0.000000224 0.000002157 -0.000000236 30 6 -0.000000094 0.000001496 -0.000000508 31 6 -0.000000303 0.000002268 -0.000000319 32 1 0.000000470 -0.000001310 -0.000001875 33 1 -0.000000015 -0.000001297 0.000001279 34 1 0.000000220 -0.000002360 0.000000777 35 1 0.000000033 0.000001832 -0.000002181 36 1 0.000000124 0.000001221 -0.000002571 37 1 0.000000346 0.000000583 -0.000003603 38 1 -0.000000351 0.000001322 0.000001611 39 1 -0.000000353 0.000002325 0.000000629 40 1 0.000000327 -0.000001851 -0.000000606 41 1 -0.000000429 0.000002634 0.000000529 42 1 -0.000000098 -0.000002983 0.000003271 43 1 0.000000671 -0.000003014 -0.000001947 44 1 -0.000000769 0.000000779 0.000005434 45 1 0.000000417 -0.000001831 -0.000001614 46 1 -0.000000178 0.000001944 -0.000000436 47 1 0.000000188 -0.000000470 -0.000001181 48 1 -0.000000453 0.000003315 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005434 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000075 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= 1.14D-11 DEPred=-2.28D-11 R=-5.00D-01 Trust test=-5.00D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-8.18917516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.46326 0.53674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 0.00000 -0.00000 2.06598 R29 2.62237 0.00000 -0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 -0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 -0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 -0.00000 0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 0.00000 1.55745 A2 1.87647 -0.00000 -0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 -0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 0.00000 1.96313 A7 1.79258 0.00000 -0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 -0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 -0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 -0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 0.00000 -0.00000 1.95464 A22 1.88950 0.00000 -0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 0.00000 0.00000 -0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 -0.00000 0.00000 1.89631 A25 1.94211 0.00000 -0.00000 0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 -0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 -0.00000 0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 0.00000 1.88977 A36 1.97862 -0.00000 -0.00000 0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 -0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 -0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 -0.00000 0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 -0.00000 0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 -0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 -0.00000 0.00000 1.99839 A46 2.07666 -0.00000 -0.00000 0.00000 -0.00000 2.07666 A47 2.20814 0.00000 -0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 -0.00000 0.00000 2.12493 A51 2.06761 0.00000 -0.00000 0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 -0.00000 0.00000 2.12094 A53 2.09463 -0.00000 -0.00000 0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 -0.00000 0.00000 2.14369 A56 2.20995 -0.00000 -0.00000 0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 -0.00000 0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 -0.00000 0.00000 2.10436 A59 2.25166 -0.00000 -0.00000 0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 -0.00000 0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 -0.00000 0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 0.00000 2.12984 A63 2.12516 -0.00000 -0.00000 0.00000 -0.00000 2.12516 A64 2.08849 0.00000 -0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 -0.00000 0.00000 2.00340 A67 2.12309 -0.00000 -0.00000 0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 -0.00000 0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 -0.00000 0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 -0.00000 0.00000 2.07131 A72 2.11115 -0.00000 -0.00000 0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 -0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 -0.00000 0.00000 2.09738 A75 2.09287 -0.00000 -0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 -0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 -0.00000 0.00000 2.09284 A79 2.09872 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 -0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 -0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 -0.00000 0.00000 2.09632 A83 2.09813 -0.00000 -0.00000 0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 -0.00000 0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 -0.00000 0.00000 -0.00000 3.11306 D3 -0.00349 0.00000 0.00000 -0.00000 0.00000 -0.00348 D4 3.13551 0.00000 -0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 -0.00000 0.00000 -2.79575 D6 -0.71820 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 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.155165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785100 2.573014 2 9 0 -3.575943 -1.125950 1.748583 3 9 0 -7.051387 -1.125028 -1.411083 4 8 0 -0.882150 0.266437 -1.285303 5 7 0 -2.115589 2.064145 0.705494 6 7 0 1.549895 -1.023392 0.242608 7 7 0 -1.794344 2.768366 -0.416004 8 7 0 -3.442151 3.817350 0.726051 9 7 0 8.661456 1.011311 -1.651981 10 6 0 -1.571929 -0.220248 -0.149369 11 6 0 -0.893978 -1.578997 0.258531 12 6 0 -1.436424 0.809748 1.008311 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817067 -2.549937 -0.934183 15 6 0 0.478253 -1.405637 0.870544 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548266 -0.266488 -1.777161 18 6 0 2.663828 -0.995032 1.065035 19 6 0 -5.327198 -1.132321 0.191435 20 6 0 -4.886036 -0.481844 -2.108331 21 6 0 -3.098637 2.706283 1.366349 22 6 0 2.423530 -1.376951 2.363747 23 6 0 -5.753536 -0.911339 -1.112613 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620981 3.804829 -0.356647 26 6 0 5.141466 -0.594454 1.261483 27 6 0 4.024921 -0.131225 -0.833876 28 6 0 6.350352 -0.188774 0.714245 29 6 0 5.229248 0.276393 -1.392261 30 6 0 6.403534 0.251204 -0.620687 31 6 0 7.648663 0.670279 -1.189752 32 1 0 -1.535274 -2.019415 1.026510 33 1 0 -0.376972 1.023145 1.163576 34 1 0 -1.864325 0.423987 1.932566 35 1 0 -0.165979 -2.147810 -1.711266 36 1 0 -1.809388 -2.719935 -1.358773 37 1 0 -0.415363 -3.512144 -0.605497 38 1 0 -1.066909 1.224723 -1.353732 39 1 0 -2.850961 0.060746 -2.538580 40 1 0 -6.007418 -1.468681 0.964114 41 1 0 -5.253123 -0.322712 -3.115596 42 1 0 -3.519731 2.338876 2.291380 43 1 0 3.112713 -1.438320 3.192794 44 1 0 -2.623619 4.572573 -1.117866 45 1 0 5.124520 -0.935502 2.290767 46 1 0 3.116999 -0.112130 -1.424296 47 1 0 7.255034 -0.211808 1.311683 48 1 0 5.267175 0.615146 -2.421822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155650 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148494 4.814865 7 N 6.016605 4.798462 6.617039 2.801326 1.362676 8 N 7.243452 5.049721 6.482363 4.817482 2.198617 9 N 9.385265 12.879661 15.859238 9.579651 11.082006 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743188 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103215 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267598 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686006 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043804 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190743 5.932499 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226919 6.624419 25 C 7.160304 5.445781 6.711470 4.050451 2.100844 26 C 4.724799 8.747169 12.493590 6.596302 7.748685 27 C 4.999352 8.088987 11.135772 4.943811 6.700386 28 C 6.102536 10.023946 13.601478 7.517612 8.760587 29 C 6.319481 9.453192 12.360353 6.112341 7.844951 30 C 6.795676 10.348911 13.548197 7.315950 8.810276 31 C 8.223336 11.741040 14.810928 8.540900 10.043676 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341913 3.897981 7.469360 2.612435 2.077573 34 H 3.490569 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219423 37 H 3.803960 4.607047 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950932 3.507536 6.178953 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238468 6.766762 44 H 8.093218 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719420 12.727620 7.093167 7.995633 46 H 4.932210 7.475993 10.218719 4.019431 6.054103 47 H 6.799630 10.878263 14.591817 8.554929 9.662091 48 H 7.142311 9.930983 12.481857 6.263183 8.147693 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674205 12.650146 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586755 2.448054 3.626056 10.444375 1.555467 13 C 4.697323 3.474569 4.468205 11.870333 1.542534 14 C 3.052488 5.432121 7.084475 10.150868 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759618 12.967195 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474003 19 C 6.878146 5.297678 5.323387 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064827 2.209483 1.327574 12.258998 3.632192 22 C 2.321093 6.534611 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714886 8.607157 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695086 4.164699 26 C 3.757855 7.888472 9.665877 4.843252 6.870241 27 C 2.842628 6.515067 8.589632 4.844805 5.639256 28 C 4.895244 8.738319 10.580278 3.518583 7.969276 29 C 4.230824 7.516239 9.603061 3.519605 6.931626 30 C 5.091923 8.578066 10.557870 2.596063 8.003275 31 C 6.489618 9.704176 11.686766 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957924 2.747693 4.170651 9.466820 2.167435 34 H 4.075263 3.319155 3.931936 11.134900 2.198860 35 H 2.833048 5.338358 7.228896 9.375883 2.851616 36 H 4.089922 5.568706 7.053261 11.119656 2.787020 37 H 3.282591 6.432908 8.040892 10.195362 3.518846 38 H 3.801314 1.947134 4.085216 9.735276 1.947684 39 H 5.317697 3.599024 5.011925 11.585568 2.724557 40 H 7.604725 6.132478 5.880424 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054796 4.728656 42 H 6.418989 3.239036 2.154567 12.872212 4.037363 43 H 3.364248 7.402625 8.756319 7.762802 5.882145 44 H 7.112239 2.106055 2.154156 11.845708 5.001516 45 H 4.120755 8.301563 9.920977 5.643160 7.162980 46 H 2.462678 5.782319 7.942749 5.661711 4.860368 47 H 5.860904 9.682851 11.445822 3.501050 8.947068 48 H 4.858205 7.650145 9.798753 3.502963 7.255017 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591964 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196920 6.730863 8.383478 6.644469 4.749359 27 C 5.242611 5.839981 7.099697 5.413417 4.136186 28 C 7.390583 7.856043 9.488039 7.724267 5.998894 29 C 6.607683 7.104815 8.370362 6.689984 5.524623 30 C 7.574717 8.026864 9.489836 7.751241 6.330706 31 C 8.951730 9.348247 10.790284 9.061108 7.743967 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384856 6.909166 8.651810 6.950479 4.881174 46 H 4.590375 5.244149 6.256784 4.654029 3.728596 47 H 8.329750 8.756544 10.470766 8.698826 6.895259 48 H 7.068122 7.532723 8.616774 7.017750 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221419 25 C 4.972003 4.410594 7.279358 5.656805 5.155040 26 C 9.167895 9.211534 2.517488 10.536945 10.579184 27 C 8.153777 7.632906 2.490905 9.461268 9.008459 28 C 10.364845 10.207634 3.789930 11.727267 11.589187 29 C 9.476037 8.802705 3.773090 10.767130 10.168906 30 C 10.511089 10.032136 4.287209 11.839921 11.410733 31 C 11.858172 11.251391 5.718908 13.173078 12.621009 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870863 4.128504 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131287 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291762 9.602751 2.749722 10.662286 10.943907 46 H 7.394415 6.676384 2.679860 8.657703 8.040719 47 H 11.294672 11.236336 4.664060 12.665499 12.616458 48 H 9.813418 8.882841 4.639856 11.050949 10.217111 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829238 2.544865 9.850677 0.000000 25 C 2.098493 7.726479 5.711972 7.948388 0.000000 26 C 8.877227 3.035533 11.155170 1.407115 9.067945 27 C 7.977313 3.786962 9.813486 1.406565 7.738752 28 C 9.904039 4.421827 12.262285 2.431996 9.878284 29 C 9.103184 4.971237 11.050359 2.432367 8.668821 30 C 10.013340 5.234325 12.222432 2.813037 9.702569 31 C 11.233139 6.642327 13.495421 4.244750 10.769636 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878618 6.150667 4.666770 3.883867 34 H 2.655749 4.670653 5.116851 6.078344 4.152483 35 H 6.452473 4.889326 5.753959 4.937972 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384819 7.646226 38 H 3.704292 5.724642 5.156100 5.649564 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339572 40 H 5.104227 8.546828 2.165152 10.016716 6.404863 41 H 5.822754 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209698 8.222029 3.157344 43 H 7.687295 1.079842 9.870391 2.952233 8.541920 44 H 3.143247 8.543546 6.314245 8.509138 1.081153 45 H 9.040877 2.737800 11.398056 2.167582 9.458982 46 H 7.373282 4.053387 8.911917 2.150086 7.029002 47 H 10.757172 5.080140 13.251017 3.414197 10.791311 48 H 9.418593 5.912397 11.202689 3.414756 8.755685 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751466 4.969813 6.850367 6.206419 7.053704 34 H 7.111166 6.530290 8.327107 7.835498 8.654851 35 H 6.278465 4.732872 7.223815 5.923427 7.078356 36 H 7.726434 6.404382 8.791220 7.649934 8.764960 37 H 6.548044 5.585597 7.652543 6.843510 7.788476 38 H 6.978014 5.294863 7.828810 6.367292 7.569188 39 H 8.874044 7.086651 9.762546 8.163965 9.453056 40 H 11.187060 10.279562 12.426386 11.612943 12.629383 41 H 11.281850 9.556412 12.219912 10.639967 11.934471 42 H 9.202252 8.531729 10.309942 9.714302 10.550341 43 H 2.925391 4.330669 4.264608 5.333169 5.312874 44 H 9.625800 8.149199 10.322753 8.955444 10.020525 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258469 0.000000 34 H 10.015311 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285345 4.772423 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102885 2.479090 4.868258 4.902487 1.773788 38 H 8.734729 4.050846 2.617917 3.475169 3.509057 39 H 10.603441 4.332202 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160431 4.656749 6.460749 41 H 13.082468 5.818784 6.625669 6.125802 5.584099 42 H 11.816747 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728048 5.461435 5.941633 44 H 10.988760 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864843 5.947543 7.128848 6.743540 46 H 4.604688 5.593553 4.493747 6.030716 3.873537 47 H 2.681454 8.978768 7.732694 9.162557 8.243650 48 H 2.681888 8.068780 6.699099 8.357961 6.136609 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583465 6.725469 8.406025 9.388542 44 H 7.341776 8.396520 3.699605 4.735683 7.230593 45 H 8.036319 6.761489 7.502182 9.376748 11.223383 46 H 5.574426 4.970724 4.392863 6.073554 9.528889 47 H 9.776799 8.567542 8.855665 10.818038 13.326408 48 H 7.894972 7.254294 6.452365 8.137882 11.955055 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.905000 4.173174 9.360456 0.000000 45 H 11.717497 9.243626 2.261382 10.099076 0.000000 46 H 8.541884 7.991237 4.803782 7.415864 4.302299 47 H 13.269027 11.115815 4.711871 11.241922 2.453860 48 H 10.584779 10.119052 6.354710 8.923349 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376754093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2537 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3320 2889. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000580 -0.000002679 -0.000001940 2 9 0.000000381 -0.000002356 -0.000000664 3 9 -0.000000079 0.000000568 -0.000000109 4 8 -0.000000216 0.000001263 0.000000508 5 7 -0.000000307 -0.000000971 0.000002703 6 7 0.000000172 -0.000000076 -0.000001226 7 7 -0.000000367 0.000000211 0.000003236 8 7 -0.000000432 -0.000001364 0.000004831 9 7 -0.000000360 0.000002916 -0.000000060 10 6 -0.000000016 -0.000000069 0.000000043 11 6 0.000000240 -0.000000432 -0.000001473 12 6 0.000000046 -0.000001331 0.000001192 13 6 -0.000000053 0.000000091 0.000000065 14 6 0.000000192 0.000000881 -0.000002529 15 6 0.000000287 -0.000000885 -0.000001452 16 6 0.000000212 -0.000001053 -0.000000243 17 6 -0.000000197 0.000001433 0.000000334 18 6 0.000000299 -0.000000782 -0.000001381 19 6 0.000000196 -0.000000924 -0.000000341 20 6 -0.000000247 0.000001615 0.000000249 21 6 -0.000000202 -0.000001861 0.000003462 22 6 0.000000505 -0.000002242 -0.000001722 23 6 -0.000000073 0.000000411 -0.000000040 24 6 0.000000161 -0.000000029 -0.000001058 25 6 -0.000000522 0.000000011 0.000004519 26 6 0.000000211 -0.000000689 -0.000001282 27 6 -0.000000099 0.000001410 -0.000000606 28 6 0.000000106 0.000000066 -0.000001019 29 6 -0.000000217 0.000002174 -0.000000346 30 6 -0.000000121 0.000001515 -0.000000581 31 6 -0.000000331 0.000002259 -0.000000240 32 1 0.000000399 -0.000001317 -0.000001851 33 1 0.000000033 -0.000001311 0.000001252 34 1 0.000000204 -0.000002340 0.000000823 35 1 0.000000026 0.000001804 -0.000002182 36 1 0.000000160 0.000001209 -0.000002565 37 1 0.000000366 0.000000589 -0.000003619 38 1 -0.000000367 0.000001301 0.000001573 39 1 -0.000000382 0.000002341 0.000000566 40 1 0.000000320 -0.000001848 -0.000000624 41 1 -0.000000417 0.000002644 0.000000496 42 1 0.000000035 -0.000002925 0.000003061 43 1 0.000000642 -0.000003038 -0.000001885 44 1 -0.000000777 0.000000853 0.000005382 45 1 0.000000443 -0.000001786 -0.000001642 46 1 -0.000000204 0.000001923 -0.000000474 47 1 0.000000209 -0.000000455 -0.000001158 48 1 -0.000000439 0.000003276 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005382 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000021 Search for a local minimum. Step number 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= -5.91D-12 DEPred=-2.16D-11 R= 2.74D-01 Trust test= 2.74D-01 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.31514967D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? 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=-4.334828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785099 2.573007 2 9 0 -3.575939 -1.125957 1.748580 3 9 0 -7.051388 -1.125027 -1.411080 4 8 0 -0.882152 0.266447 -1.285304 5 7 0 -2.115593 2.064143 0.705503 6 7 0 1.549897 -1.023391 0.242603 7 7 0 -1.794351 2.768371 -0.415993 8 7 0 -3.442161 3.817344 0.726069 9 7 0 8.661465 1.011292 -1.651980 10 6 0 -1.571930 -0.220244 -0.149371 11 6 0 -0.893976 -1.578995 0.258522 12 6 0 -1.436424 0.809747 1.008313 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817063 -2.549929 -0.934196 15 6 0 0.478254 -1.405635 0.870537 16 6 0 -3.986879 -0.904013 0.469163 17 6 0 -3.548269 -0.266480 -1.777160 18 6 0 2.663828 -0.995030 1.065032 19 6 0 -5.327196 -1.132324 0.191435 20 6 0 -4.886040 -0.481837 -2.108329 21 6 0 -3.098641 2.706276 1.366362 22 6 0 2.423528 -1.376949 2.363744 23 6 0 -5.753537 -0.911337 -1.112611 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620992 3.804830 -0.356630 26 6 0 5.141459 -0.594416 1.261496 27 6 0 4.024933 -0.131266 -0.833891 28 6 0 6.350348 -0.188740 0.714258 29 6 0 5.229262 0.276346 -1.392275 30 6 0 6.403539 0.251194 -0.620687 31 6 0 7.648670 0.670265 -1.189751 32 1 0 -1.535272 -2.019417 1.026499 33 1 0 -0.376972 1.023145 1.163577 34 1 0 -1.864323 0.423981 1.932567 35 1 0 -0.165976 -2.147797 -1.711277 36 1 0 -1.809385 -2.719926 -1.358787 37 1 0 -0.415358 -3.512136 -0.605515 38 1 0 -1.066914 1.224732 -1.353729 39 1 0 -2.850966 0.060758 -2.538579 40 1 0 -6.007414 -1.468689 0.964114 41 1 0 -5.253128 -0.322701 -3.115593 42 1 0 -3.519733 2.338863 2.291392 43 1 0 3.112710 -1.438321 3.192792 44 1 0 -2.623634 4.572577 -1.117846 45 1 0 5.124506 -0.935428 2.290791 46 1 0 3.117018 -0.112201 -1.424322 47 1 0 7.255023 -0.211745 1.311708 48 1 0 5.267196 0.615067 -2.421847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463815 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668649 4.289490 6.325464 0.000000 5 N 5.155643 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148499 4.814869 7 N 6.016600 4.798460 6.617038 2.801327 1.362676 8 N 7.243445 5.049718 6.482357 4.817482 2.198617 9 N 9.385265 12.879662 15.859245 9.579660 11.082022 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743182 2.978669 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048641 4.335278 16 C 5.267592 1.361998 3.602135 3.753326 3.516748 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278461 10.026637 4.437272 5.686007 19 C 6.570205 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698408 21 C 6.043796 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036143 10.202294 5.190743 5.932495 23 C 7.535923 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657019 11.188023 5.226924 6.624424 25 C 7.160299 5.445778 6.711465 4.050451 2.100844 26 C 4.724799 8.747160 12.493588 6.596300 7.748669 27 C 4.999353 8.088994 11.135780 4.943828 6.700419 28 C 6.102536 10.023939 13.601478 7.517612 8.760577 29 C 6.319482 9.453199 12.360362 6.112358 7.844984 30 C 6.795677 10.348911 13.548202 7.315959 8.810288 31 C 8.223336 11.741041 14.810934 8.540909 10.043691 32 H 2.778626 2.341792 6.096660 3.316048 4.137061 33 H 3.341909 3.897981 7.469359 2.612434 2.077573 34 H 3.490560 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964132 6.967429 2.554004 5.232807 36 H 4.789702 3.913717 5.479511 3.127872 5.219423 37 H 3.803964 4.607047 7.098177 3.867518 5.975321 38 H 5.274528 4.630904 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964476 2.577775 2.617161 5.859939 5.262514 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950922 3.507533 6.178950 4.903519 2.135913 43 H 2.456337 6.849915 11.162557 6.238469 6.766758 44 H 8.093214 6.449541 7.221751 4.647963 3.142443 45 H 4.454132 8.719405 12.727615 7.093158 7.995598 46 H 4.932211 7.476006 10.218731 4.019460 6.054159 47 H 6.799630 10.878252 14.591814 8.554925 9.662069 48 H 7.142311 9.930995 12.481871 6.263206 8.147743 6 7 8 9 10 6 N 0.000000 7 N 5.098550 0.000000 8 N 6.970444 2.262725 0.000000 9 N 7.635691 10.674226 12.650170 0.000000 10 C 3.247229 3.008717 4.535005 10.416184 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586757 2.448054 3.626055 10.444384 1.555467 13 C 4.697325 3.474568 4.468202 11.870339 1.542534 14 C 3.052487 5.432121 7.084474 10.150863 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759614 12.967199 2.584976 17 C 5.535671 3.760230 4.791141 12.277051 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474004 19 C 6.878146 5.297677 5.323382 14.271507 3.879441 20 C 6.873241 4.794412 5.348041 13.637176 3.858662 21 C 6.064830 2.209483 1.327574 12.259016 3.632192 22 C 2.321093 6.534609 8.004308 7.793690 4.859773 23 C 7.428951 5.449833 5.575269 14.552653 4.346410 24 C 2.463842 6.714894 8.607164 5.409099 5.579329 25 C 6.408363 1.327067 1.358938 11.695112 4.164698 26 C 3.757856 7.888458 9.665859 4.843252 6.870236 27 C 2.842627 6.515106 8.589673 4.844805 5.639270 28 C 4.895245 8.738312 10.580268 3.518583 7.969274 29 C 4.230823 7.516279 9.603104 3.519605 6.931639 30 C 5.091923 8.578082 10.557887 2.596063 8.003281 31 C 6.489618 9.704195 11.686787 1.164350 9.321741 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957927 2.747693 4.170652 9.466829 2.167434 34 H 4.075263 3.319155 3.931936 11.134906 2.198860 35 H 2.833047 5.338359 7.228896 9.375878 2.851616 36 H 4.089921 5.568707 7.053260 11.119652 2.787020 37 H 3.282588 6.432909 8.040891 10.195353 3.518846 38 H 3.801320 1.947136 4.085216 9.735290 1.947684 39 H 5.317702 3.599025 5.011923 11.585580 2.724557 40 H 7.604724 6.132477 5.880419 15.105307 4.740463 41 H 7.619029 5.367095 5.931099 14.054807 4.728656 42 H 6.418991 3.239036 2.154567 12.872227 4.037362 43 H 3.364248 7.402623 8.756315 7.762803 5.882143 44 H 7.112246 2.106055 2.154156 11.845738 5.001516 45 H 4.120757 8.301529 9.920936 5.643160 7.162969 46 H 2.462675 5.782384 7.942815 5.661711 4.860391 47 H 5.860905 9.682830 11.445796 3.501050 8.947062 48 H 4.858204 7.650204 9.798819 3.502963 7.255035 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593322 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859830 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205053 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638756 6.242206 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591966 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196922 6.730849 8.383475 6.644478 4.749359 27 C 5.242610 5.840004 7.099708 5.413402 4.136185 28 C 7.390584 7.856034 9.488038 7.724273 5.998895 29 C 6.607682 7.104837 8.370374 6.689971 5.524623 30 C 7.574717 8.026871 9.489841 7.751237 6.330706 31 C 8.951730 9.348256 10.790290 9.061104 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175690 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677838 4.985588 40 H 5.163068 5.107560 3.433475 5.631377 6.486649 41 H 5.653771 5.732039 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658974 43 H 4.968225 5.524525 7.246707 5.806101 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022421 45 H 6.384859 6.909138 8.651801 6.950496 4.881176 46 H 4.590373 5.244190 6.256802 4.654002 3.728595 47 H 8.329751 8.756526 10.470761 8.698837 6.895259 48 H 7.068121 7.532757 8.616791 7.017729 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349848 6.855401 4.591487 5.043048 22 C 6.701225 7.351366 1.374866 8.053104 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850353 1.474339 9.307501 9.221423 25 C 4.972000 4.410591 7.279362 5.656802 5.155036 26 C 9.167890 9.211534 2.517488 10.536941 10.579184 27 C 8.153786 7.632918 2.490905 9.461275 9.008470 28 C 10.364841 10.207635 3.789930 11.727264 11.589189 29 C 9.476045 8.802718 3.773090 10.767139 10.168918 30 C 10.511092 10.032144 4.287210 11.839925 11.410741 31 C 11.858176 11.251399 5.718908 13.173082 12.621017 32 H 2.750477 3.871104 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823936 4.176736 5.126414 35 H 4.571719 3.870865 4.128505 5.593718 5.021162 36 H 3.373488 3.036141 5.372132 4.159166 3.877714 37 H 4.551154 4.660705 4.313692 5.515867 5.606082 38 H 4.047306 2.925770 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748998 4.831329 7.131286 4.441383 5.401915 43 H 7.622847 8.392989 2.219315 8.962912 9.643481 44 H 5.862599 4.970525 7.982510 6.447430 5.625534 45 H 9.291751 9.602747 2.749722 10.662276 10.943903 46 H 7.394430 6.676402 2.679860 8.657717 8.040735 47 H 11.294665 11.236335 4.664060 12.665493 12.616457 48 H 9.813432 8.882859 4.639856 11.050962 10.217127 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829242 2.544865 9.850679 0.000000 25 C 2.098493 7.726477 5.711968 7.948397 0.000000 26 C 8.877208 3.035533 11.155168 1.407115 9.067930 27 C 7.977348 3.786963 9.813495 1.406565 7.738796 28 C 9.904027 4.421827 12.262284 2.431996 9.878276 29 C 9.103220 4.971238 11.050370 2.432367 8.668866 30 C 10.013353 5.234326 12.222437 2.813037 9.702588 31 C 11.233155 6.642328 13.495428 4.244750 10.769659 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206484 3.878615 6.150667 4.666772 3.883868 34 H 2.655749 4.670645 5.116852 6.078344 4.152483 35 H 6.452473 4.889329 5.753961 4.937972 6.579965 36 H 6.207438 5.794685 4.346025 6.429292 6.650975 37 H 7.053861 4.629773 5.959653 5.384815 7.646225 38 H 3.704293 5.724643 5.156100 5.649572 3.172739 39 H 4.723206 7.343028 3.376873 7.483341 4.339570 40 H 5.104223 8.546822 2.165152 10.016716 6.404859 41 H 5.822751 9.490291 2.146821 9.898800 5.619299 42 H 1.080736 7.009625 5.209695 8.222031 3.157344 43 H 7.687289 1.079842 9.870387 2.952233 8.541918 44 H 3.143247 8.543545 6.314241 8.509149 1.081153 45 H 9.040837 2.737799 11.398050 2.167582 9.458944 46 H 7.373340 4.053388 8.911931 2.150086 7.029072 47 H 10.757146 5.080140 13.251014 3.414197 10.791288 48 H 9.418648 5.912398 11.202704 3.414756 8.755754 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751450 4.969840 6.850356 6.206444 7.053711 34 H 7.111150 6.530308 8.327095 7.835516 8.654854 35 H 6.278475 4.732856 7.223822 5.923413 7.078353 36 H 7.726442 6.404369 8.791226 7.649922 8.764957 37 H 6.548056 5.585573 7.652551 6.843487 7.788469 38 H 6.978008 5.294891 7.828809 6.367319 7.569201 39 H 8.874046 7.086666 9.762550 8.163980 9.453066 40 H 11.187054 10.279568 12.426382 11.612950 12.629385 41 H 11.281852 9.556424 12.219916 10.639980 11.934479 42 H 9.202231 8.531760 10.309928 9.714334 10.550351 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625786 8.149246 10.322746 8.955494 10.020547 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258471 0.000000 34 H 10.015316 2.626676 1.778357 0.000000 35 H 8.323591 3.063800 4.285344 4.772423 0.000000 36 H 10.048720 2.501088 4.735473 4.551943 1.775492 37 H 9.102876 2.479090 4.868258 4.902487 1.773788 38 H 8.734743 4.050846 2.617916 3.475170 3.509057 39 H 10.603452 4.332201 4.555523 4.593098 3.573698 40 H 13.989385 4.506356 6.160430 4.656749 6.460751 41 H 13.082478 5.818782 6.625669 6.125803 5.584102 42 H 11.816760 4.953044 3.588876 2.556543 6.884705 43 H 6.650395 5.160836 4.728045 5.461427 5.941635 44 H 10.988787 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947510 7.128817 6.743559 46 H 4.604688 5.593550 4.493795 6.030750 3.873505 47 H 2.681454 8.978770 7.732674 9.162536 8.243662 48 H 2.681888 8.068778 6.699136 8.357990 6.136586 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958318 6.157151 6.085676 4.956938 0.000000 41 H 4.548892 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381973 4.737898 43 H 6.825423 5.583467 6.725471 8.406026 9.388535 44 H 7.341775 8.396520 3.699606 4.735681 7.230589 45 H 8.036336 6.761516 7.502166 9.376746 11.223372 46 H 5.574403 4.970682 4.392910 6.073575 9.528900 47 H 9.776809 8.567559 8.855656 10.818040 13.326401 48 H 7.894952 7.254260 6.452404 8.137902 11.955066 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685632 0.000000 44 H 5.904996 4.173174 9.360456 0.000000 45 H 11.717496 9.243584 2.261378 10.099039 0.000000 46 H 8.541899 7.991289 4.803785 7.415939 4.302299 47 H 13.269029 11.115788 4.711870 11.241900 2.453859 48 H 10.584796 10.119102 6.354713 8.923424 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691313 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375722132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1351 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1636 725. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000566 -0.000002581 -0.000001899 2 9 0.000000363 -0.000002388 -0.000000519 3 9 -0.000000058 0.000000573 -0.000000095 4 8 -0.000000215 0.000001239 0.000000496 5 7 0.000000043 -0.000001174 0.000002620 6 7 0.000000092 0.000000005 -0.000001164 7 7 -0.000000600 0.000000088 0.000003270 8 7 -0.000000356 -0.000001100 0.000004475 9 7 -0.000000391 0.000002912 -0.000000035 10 6 0.000000022 -0.000000050 0.000000227 11 6 0.000000215 -0.000000351 -0.000001447 12 6 0.000000066 -0.000001200 0.000001159 13 6 0.000000006 0.000000116 -0.000000102 14 6 0.000000205 0.000000857 -0.000002564 15 6 0.000000408 -0.000001006 -0.000001584 16 6 0.000000107 -0.000001067 -0.000000314 17 6 -0.000000300 0.000001421 0.000000287 18 6 0.000000219 -0.000000817 -0.000001302 19 6 0.000000116 -0.000000922 -0.000000380 20 6 -0.000000269 0.000001583 0.000000342 21 6 -0.000000177 -0.000001951 0.000003348 22 6 0.000000534 -0.000002317 -0.000001718 23 6 0.000000043 0.000000448 -0.000000111 24 6 0.000000106 -0.000000017 -0.000001129 25 6 -0.000000609 0.000000121 0.000004799 26 6 0.000000367 -0.000000679 -0.000001258 27 6 -0.000000139 0.000001447 -0.000000690 28 6 0.000000108 0.000000053 -0.000001018 29 6 -0.000000239 0.000002169 -0.000000295 30 6 -0.000000101 0.000001504 -0.000000526 31 6 -0.000000298 0.000002271 -0.000000289 32 1 0.000000434 -0.000001323 -0.000001858 33 1 -0.000000004 -0.000001310 0.000001266 34 1 0.000000211 -0.000002351 0.000000807 35 1 0.000000028 0.000001817 -0.000002180 36 1 0.000000140 0.000001214 -0.000002569 37 1 0.000000358 0.000000580 -0.000003610 38 1 -0.000000358 0.000001309 0.000001591 39 1 -0.000000366 0.000002331 0.000000602 40 1 0.000000328 -0.000001849 -0.000000612 41 1 -0.000000418 0.000002636 0.000000522 42 1 -0.000000057 -0.000002974 0.000003219 43 1 0.000000650 -0.000003024 -0.000001924 44 1 -0.000000770 0.000000807 0.000005414 45 1 0.000000428 -0.000001821 -0.000001628 46 1 -0.000000187 0.000001939 -0.000000448 47 1 0.000000194 -0.000000473 -0.000001174 48 1 -0.000000448 0.000003305 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005414 RMS 0.000001478 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 0.000000040 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= 2.64D-11 DEPred=-4.33D-12 R=-6.08D+00 Trust test=-6.08D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.26218738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00001 0.00001 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 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3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 -0.00000 0.00000 -0.00000 -0.00000 -0.92237 D31 1.25291 -0.00000 0.00000 -0.00000 -0.00000 1.25290 D32 -2.98310 0.00000 0.00000 -0.00000 -0.00000 -2.98311 D33 -2.99005 0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 0.00000 -0.00000 -0.00000 1.23239 D36 1.17194 -0.00000 0.00000 -0.00000 -0.00000 1.17194 D37 -2.93597 -0.00000 0.00000 -0.00001 -0.00001 -2.93598 D38 -0.88880 -0.00000 0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 0.00000 -0.00000 -0.00000 -0.93643 D41 -3.03653 -0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D43 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11043 D44 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 -0.00000 0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 0.00000 0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 0.00000 0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 0.00000 0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 0.00000 0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 0.00000 0.00000 -0.97687 D56 -3.06376 0.00000 0.00000 0.00000 0.00000 -3.06376 D57 -1.08110 -0.00000 0.00000 0.00000 0.00000 -1.08109 D58 3.09719 0.00000 0.00000 0.00000 0.00000 3.09719 D59 1.01030 0.00000 0.00000 0.00000 0.00000 1.01030 D60 -3.12105 0.00000 0.00000 0.00000 0.00000 -3.12104 D61 1.05724 0.00000 0.00000 0.00000 0.00000 1.05724 D62 -1.02965 0.00000 0.00000 0.00000 0.00000 -1.02965 D63 1.96327 0.00000 0.00000 0.00001 0.00001 1.96328 D64 -1.21808 0.00000 0.00000 0.00001 0.00001 -1.21807 D65 -2.13021 0.00000 0.00000 0.00001 0.00001 -2.13020 D66 0.97162 0.00000 0.00000 0.00001 0.00001 0.97163 D67 -0.07372 0.00000 0.00000 0.00001 0.00001 -0.07371 D68 3.02812 0.00000 0.00000 0.00001 0.00001 3.02812 D69 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D71 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D72 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 0.00000 0.00000 -3.12971 D77 -3.13884 -0.00000 0.00000 -0.00000 -0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D87 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07701 0.00000 0.00000 0.00005 0.00005 -3.07696 D90 0.06523 0.00000 0.00000 0.00005 0.00005 0.06528 D91 0.06712 0.00000 0.00000 0.00005 0.00005 0.06717 D92 -3.07382 0.00000 0.00000 0.00005 0.00005 -3.07377 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.019331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785101 2.573018 2 9 0 -3.575948 -1.125947 1.748584 3 9 0 -7.051385 -1.125028 -1.411089 4 8 0 -0.882147 0.266432 -1.285300 5 7 0 -2.115588 2.064145 0.705491 6 7 0 1.549894 -1.023393 0.242611 7 7 0 -1.794341 2.768363 -0.416009 8 7 0 -3.442144 3.817354 0.726044 9 7 0 8.661450 1.011322 -1.651984 10 6 0 -1.571929 -0.220250 -0.149366 11 6 0 -0.893979 -1.578999 0.258537 12 6 0 -1.436425 0.809748 1.008312 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817069 -2.549942 -0.934174 15 6 0 0.478253 -1.405638 0.870549 16 6 0 -3.986882 -0.904010 0.469164 17 6 0 -3.548263 -0.266492 -1.777162 18 6 0 2.663828 -0.995034 1.065037 19 6 0 -5.327199 -1.132319 0.191432 20 6 0 -4.886033 -0.481847 -2.108334 21 6 0 -3.098634 2.706287 1.366344 22 6 0 2.423532 -1.376953 2.363749 23 6 0 -5.753535 -0.911339 -1.112617 24 6 0 3.958283 -0.571921 0.500204 25 6 0 -2.620974 3.804829 -0.356654 26 6 0 5.141469 -0.594471 1.261476 27 6 0 4.024915 -0.131205 -0.833870 28 6 0 6.350354 -0.188788 0.714237 29 6 0 5.229239 0.276415 -1.392256 30 6 0 6.403530 0.251209 -0.620688 31 6 0 7.648657 0.670288 -1.189754 32 1 0 -1.535275 -2.019414 1.026518 33 1 0 -0.376973 1.023144 1.163579 34 1 0 -1.864329 0.423989 1.932566 35 1 0 -0.165981 -2.147818 -1.711258 36 1 0 -1.809392 -2.719939 -1.358764 37 1 0 -0.415367 -3.512149 -0.605486 38 1 0 -1.066905 1.224718 -1.353731 39 1 0 -2.850956 0.060740 -2.538580 40 1 0 -6.007421 -1.468677 0.964111 41 1 0 -5.253117 -0.322717 -3.115601 42 1 0 -3.519730 2.338883 2.291375 43 1 0 3.112717 -1.438321 3.192795 44 1 0 -2.623609 4.572571 -1.117874 45 1 0 5.124528 -0.935536 2.290754 46 1 0 3.116989 -0.112099 -1.424285 47 1 0 7.255039 -0.211836 1.311670 48 1 0 5.267162 0.615183 -2.421812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155654 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343475 8.759398 3.148489 4.814863 7 N 6.016607 4.798463 6.617038 2.801325 1.362676 8 N 7.243456 5.049725 6.482368 4.817482 2.198617 9 N 9.385264 12.879662 15.859231 9.579643 11.081998 10 C 3.912037 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743192 2.978671 6.412850 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157610 7.872742 3.048637 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308919 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278469 10.026638 4.437264 5.686006 19 C 6.570217 2.343426 2.353921 4.888326 4.560272 20 C 7.450219 4.123955 2.364018 4.155527 4.698409 21 C 6.043809 3.880716 6.165821 4.230475 1.347388 22 C 1.724365 6.036157 10.202300 5.190741 5.932503 23 C 7.535932 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657025 11.188019 5.226913 6.624417 25 C 7.160306 5.445783 6.711473 4.050451 2.100845 26 C 4.724800 8.747177 12.493590 6.596300 7.748692 27 C 4.999352 8.088986 11.135766 4.943800 6.700371 28 C 6.102536 10.023952 13.601477 7.517609 8.760591 29 C 6.319481 9.453191 12.360345 6.112330 7.844935 30 C 6.795676 10.348913 13.548192 7.315943 8.810270 31 C 8.223335 11.741041 14.810922 8.540893 10.043668 32 H 2.778626 2.341796 6.096666 3.316048 4.137061 33 H 3.341915 3.897982 7.469360 2.612436 2.077573 34 H 3.490576 2.316418 6.362785 3.368110 2.063723 35 H 4.398456 4.964131 6.967423 2.554004 5.232807 36 H 4.789700 3.913712 5.479505 3.127874 5.219422 37 H 3.803958 4.607046 7.098174 3.867519 5.975321 38 H 5.274529 4.630905 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507869 2.342910 3.883090 40 H 6.964491 2.577775 2.617161 5.859939 5.262517 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950940 3.507539 6.178957 4.903519 2.135913 43 H 2.456338 6.849931 11.162565 6.238465 6.766766 44 H 8.093220 6.449546 7.221759 4.647962 3.142443 45 H 4.454132 8.719431 12.727624 7.093168 7.995650 46 H 4.932210 7.475988 10.218710 4.019414 6.054076 47 H 6.799630 10.878271 14.591817 8.554928 9.662101 48 H 7.142310 9.930979 12.481847 6.263169 8.147669 6 7 8 9 10 6 N 0.000000 7 N 5.098539 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674193 12.650131 0.000000 10 C 3.247224 3.008716 4.535007 10.416173 0.000000 11 C 2.506286 4.490570 5.986011 10.082960 1.572323 12 C 3.586754 2.448054 3.626056 10.444371 1.555466 13 C 4.697321 3.474569 4.468208 11.870328 1.542535 14 C 3.052490 5.432120 7.084476 10.150871 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759622 12.967192 2.584977 17 C 5.535665 3.760229 4.791148 12.277034 2.560811 18 C 1.384932 6.019296 7.781830 6.883251 4.474002 19 C 6.878146 5.297678 5.323392 14.271499 3.879442 20 C 6.873236 4.794412 5.348050 13.637159 3.858662 21 C 6.064825 2.209483 1.327574 12.258988 3.632193 22 C 2.321093 6.534612 8.004315 7.793689 4.859776 23 C 7.428948 5.449834 5.575279 14.552640 4.346410 24 C 2.463842 6.714881 8.607152 5.409099 5.579324 25 C 6.408352 1.327067 1.358938 11.695069 4.164700 26 C 3.757855 7.888477 9.665883 4.843251 6.870242 27 C 2.842628 6.515047 8.589611 4.844805 5.639249 28 C 4.895244 8.738321 10.580281 3.518583 7.969277 29 C 4.230824 7.516219 9.603038 3.519605 6.931619 30 C 5.091923 8.578056 10.557859 2.596063 8.003272 31 C 6.489617 9.704165 11.686753 1.164350 9.321731 32 H 3.335391 5.007076 6.147707 10.969637 2.149660 33 H 2.957923 2.747694 4.170650 9.466817 2.167435 34 H 4.075264 3.319156 3.931936 11.134899 2.198860 35 H 2.833049 5.338357 7.228897 9.375885 2.851616 36 H 4.089923 5.568705 7.053262 11.119659 2.787020 37 H 3.282595 6.432907 8.040893 10.195369 3.518846 38 H 3.801308 1.947133 4.085216 9.735265 1.947684 39 H 5.317692 3.599023 5.011928 11.585558 2.724556 40 H 7.604726 6.132478 5.880429 15.105301 4.740464 41 H 7.619022 5.367094 5.931108 14.054786 4.728656 42 H 6.418989 3.239036 2.154567 12.872205 4.037364 43 H 3.364248 7.402626 8.756323 7.762800 5.882146 44 H 7.112233 2.106055 2.154156 11.845688 5.001517 45 H 4.120754 8.301577 9.920995 5.643160 7.162985 46 H 2.462678 5.782287 7.942716 5.661711 4.860356 47 H 5.860904 9.682858 11.445832 3.501049 8.947070 48 H 4.858206 7.650114 9.798720 3.502963 7.255007 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511117 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944838 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638765 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591964 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730870 8.383479 6.644466 4.749358 27 C 5.242611 5.839971 7.099690 5.413424 4.136186 28 C 7.390583 7.856047 9.488039 7.724265 5.998894 29 C 6.607683 7.104805 8.370356 6.689991 5.524623 30 C 7.574717 8.026861 9.489832 7.751244 6.330706 31 C 8.951730 9.348244 10.790279 9.061111 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261364 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985584 40 H 5.163071 5.107561 3.433475 5.631374 6.486655 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658980 43 H 4.968226 5.524533 7.246713 5.806099 3.512022 44 H 6.536661 4.482066 5.098842 7.350342 7.022418 45 H 6.384855 6.909180 8.651814 6.950471 4.881173 46 H 4.590376 5.244131 6.256773 4.654042 3.728597 47 H 8.329749 8.756552 10.470768 8.698821 6.895258 48 H 7.068123 7.532708 8.616765 7.017760 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349852 6.855401 4.591494 5.043053 22 C 6.701235 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850345 1.474339 9.307501 9.221416 25 C 4.972006 4.410597 7.279355 5.656809 5.155043 26 C 9.167899 9.211533 2.517488 10.536949 10.579182 27 C 8.153773 7.632897 2.490905 9.461263 9.008451 28 C 10.364847 10.207631 3.789930 11.727268 11.589184 29 C 9.476032 8.802695 3.773090 10.767126 10.168897 30 C 10.511088 10.032130 4.287209 11.839919 11.410727 31 C 11.858170 11.251383 5.718908 13.173075 12.621001 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650920 5.485967 5.770792 34 H 2.900062 4.132127 4.823944 4.176735 5.126413 35 H 4.571715 3.870860 4.128504 5.593714 5.021156 36 H 3.373483 3.036138 5.372132 4.159160 3.877710 37 H 4.551152 4.660702 4.313694 5.515864 5.606080 38 H 4.047307 2.925771 4.969517 5.108156 4.250591 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831334 7.131290 4.441390 5.401920 43 H 7.622858 8.392991 2.219315 8.962923 9.643485 44 H 5.862605 4.970531 7.982500 6.447438 5.625541 45 H 9.291769 9.602752 2.749721 10.662292 10.943908 46 H 7.394407 6.676372 2.679861 8.657696 8.040708 47 H 11.294677 11.236334 4.664060 12.665502 12.616456 48 H 9.813410 8.882829 4.639856 11.050941 10.217099 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829235 2.544865 9.850675 0.000000 25 C 2.098493 7.726480 5.711975 7.948381 0.000000 26 C 8.877235 3.035534 11.155171 1.407115 9.067949 27 C 7.977296 3.786962 9.813479 1.406565 7.738729 28 C 9.904044 4.421827 12.262284 2.431996 9.878285 29 C 9.103166 4.971236 11.050352 2.432367 8.668796 30 C 10.013332 5.234325 12.222427 2.813037 9.702556 31 C 11.233130 6.642327 13.495416 4.244750 10.769621 32 H 4.989171 4.227658 4.857720 5.705385 6.083890 33 H 3.206482 3.878621 6.150667 4.666770 3.883867 34 H 2.655749 4.670660 5.116851 6.078347 4.152483 35 H 6.452474 4.889325 5.753955 4.937973 6.579965 36 H 6.207438 5.794683 4.346020 6.429294 6.650977 37 H 7.053863 4.629769 5.959650 5.384822 7.646226 38 H 3.704292 5.724640 5.156101 5.649558 3.172738 39 H 4.723208 7.343025 3.376873 7.483328 4.339573 40 H 5.104230 8.546834 2.165152 10.016718 6.404866 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009639 5.209701 8.222029 3.157343 43 H 7.687300 1.079842 9.870395 2.952232 8.541921 44 H 3.143247 8.543546 6.314249 8.509129 1.081153 45 H 9.040896 2.737801 11.398059 2.167582 9.458997 46 H 7.373254 4.053386 8.911908 2.150086 7.028967 47 H 10.757183 5.080141 13.251018 3.414197 10.791317 48 H 9.418566 5.912396 11.202679 3.414756 8.755650 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541880 8.419836 33 H 5.751475 4.969803 6.850373 6.206409 7.053702 34 H 7.111176 6.530283 8.327115 7.835492 8.654851 35 H 6.278460 4.732879 7.223811 5.923434 7.078358 36 H 7.726431 6.404388 8.791218 7.649940 8.764962 37 H 6.548039 5.585610 7.652541 6.843523 7.788482 38 H 6.978013 5.294847 7.828807 6.367276 7.569179 39 H 8.874040 7.086640 9.762540 8.163953 9.453047 40 H 11.187065 10.279559 12.426390 11.612939 12.629383 41 H 11.281847 9.556403 12.219907 10.639956 11.934462 42 H 9.202262 8.531715 10.309949 9.714288 10.550336 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625802 8.149174 10.322751 8.955416 10.020509 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370987 3.258467 0.000000 34 H 10.015311 2.626674 1.778357 0.000000 35 H 8.323597 3.063800 4.285347 4.772424 0.000000 36 H 10.048726 2.501089 4.735473 4.551940 1.775492 37 H 9.102891 2.479090 4.868258 4.902487 1.773788 38 H 8.734718 4.050845 2.617917 3.475169 3.509058 39 H 10.603431 4.332203 4.555524 4.593096 3.573692 40 H 13.989381 4.506362 6.160431 4.656749 6.460747 41 H 13.082458 5.818787 6.625670 6.125801 5.584095 42 H 11.816740 4.953048 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728050 5.461443 5.941631 44 H 10.988741 7.016919 4.780255 5.205038 7.180227 45 H 4.589536 6.864842 5.947559 7.128865 6.743531 46 H 4.604688 5.593554 4.493727 6.030702 3.873551 47 H 2.681454 8.978768 7.732704 9.162568 8.243644 48 H 2.681888 8.068781 6.699083 8.357950 6.136620 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437529 0.000000 40 H 4.958312 6.157148 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381976 4.737906 43 H 6.825421 5.583464 6.725467 8.406023 9.388550 44 H 7.341777 8.396521 3.699605 4.735685 7.230597 45 H 8.036312 6.761477 7.502187 9.376746 11.223391 46 H 5.574437 4.970746 4.392838 6.073540 9.528882 47 H 9.776794 8.567537 8.855665 10.818034 13.326414 48 H 7.894981 7.254312 6.452343 8.137867 11.955048 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685648 0.000000 44 H 5.905003 4.173174 9.360455 0.000000 45 H 11.717496 9.243647 2.261383 10.099089 0.000000 46 H 8.541872 7.991213 4.803781 7.415826 4.302299 47 H 13.269024 11.115829 4.711872 11.241927 2.453860 48 H 10.584766 10.119029 6.354709 8.923309 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376756758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1457 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2329 1838. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000640 -0.000002831 -0.000001949 2 9 0.000000445 -0.000002347 -0.000000674 3 9 -0.000000057 0.000000565 -0.000000108 4 8 -0.000000266 0.000001277 0.000000529 5 7 -0.000000427 -0.000000944 0.000002556 6 7 0.000000257 -0.000000189 -0.000001304 7 7 -0.000000230 0.000000346 0.000003481 8 7 -0.000000482 -0.000001378 0.000004926 9 7 -0.000000364 0.000002910 -0.000000075 10 6 -0.000000018 -0.000000067 -0.000000075 11 6 0.000000265 -0.000000481 -0.000001506 12 6 -0.000000050 -0.000001387 0.000001180 13 6 -0.000000018 0.000000083 0.000000225 14 6 0.000000178 0.000000921 -0.000002472 15 6 0.000000164 -0.000000695 -0.000001357 16 6 0.000000252 -0.000001013 -0.000000316 17 6 -0.000000166 0.000001433 0.000000341 18 6 0.000000330 -0.000000800 -0.000001402 19 6 0.000000208 -0.000000932 -0.000000347 20 6 -0.000000218 0.000001634 0.000000216 21 6 -0.000000155 -0.000001824 0.000003605 22 6 0.000000474 -0.000002115 -0.000001746 23 6 -0.000000156 0.000000392 0.000000008 24 6 0.000000151 -0.000000037 -0.000001035 25 6 -0.000000540 -0.000000144 0.000004288 26 6 0.000000117 -0.000000704 -0.000001283 27 6 -0.000000088 0.000001375 -0.000000522 28 6 0.000000142 0.000000071 -0.000001004 29 6 -0.000000267 0.000002189 -0.000000426 30 6 -0.000000169 0.000001499 -0.000000558 31 6 -0.000000225 0.000002293 -0.000000251 32 1 0.000000357 -0.000001328 -0.000001842 33 1 0.000000040 -0.000001327 0.000001237 34 1 0.000000205 -0.000002327 0.000000852 35 1 0.000000032 0.000001788 -0.000002196 36 1 0.000000174 0.000001198 -0.000002566 37 1 0.000000384 0.000000581 -0.000003629 38 1 -0.000000372 0.000001292 0.000001536 39 1 -0.000000404 0.000002347 0.000000537 40 1 0.000000319 -0.000001844 -0.000000630 41 1 -0.000000402 0.000002647 0.000000487 42 1 0.000000075 -0.000002921 0.000003024 43 1 0.000000614 -0.000003050 -0.000001855 44 1 -0.000000782 0.000000880 0.000005370 45 1 0.000000457 -0.000001778 -0.000001654 46 1 -0.000000212 0.000001926 -0.000000485 47 1 0.000000215 -0.000000459 -0.000001156 48 1 -0.000000427 0.000003276 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005370 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000047 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= -3.41D-11 DEPred=-1.02D-11 R= 3.35D+00 Trust test= 3.35D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.15449471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 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0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.024001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785097 2.573007 2 9 0 -3.575937 -1.125957 1.748580 3 9 0 -7.051388 -1.125029 -1.411078 4 8 0 -0.882153 0.266448 -1.285304 5 7 0 -2.115594 2.064144 0.705502 6 7 0 1.549898 -1.023391 0.242603 7 7 0 -1.794352 2.768372 -0.415993 8 7 0 -3.442163 3.817343 0.726067 9 7 0 8.661467 1.011290 -1.651980 10 6 0 -1.571930 -0.220243 -0.149372 11 6 0 -0.893976 -1.578994 0.258522 12 6 0 -1.436425 0.809748 1.008313 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817062 -2.549928 -0.934196 15 6 0 0.478254 -1.405634 0.870537 16 6 0 -3.986878 -0.904012 0.469163 17 6 0 -3.548270 -0.266480 -1.777160 18 6 0 2.663828 -0.995030 1.065032 19 6 0 -5.327195 -1.132324 0.191436 20 6 0 -4.886040 -0.481838 -2.108328 21 6 0 -3.098643 2.706276 1.366361 22 6 0 2.423528 -1.376947 2.363744 23 6 0 -5.753537 -0.911338 -1.112610 24 6 0 3.958287 -0.571921 0.500203 25 6 0 -2.620994 3.804830 -0.356632 26 6 0 5.141460 -0.594420 1.261495 27 6 0 4.024934 -0.131263 -0.833889 28 6 0 6.350349 -0.188745 0.714258 29 6 0 5.229262 0.276349 -1.392274 30 6 0 6.403540 0.251193 -0.620687 31 6 0 7.648671 0.670263 -1.189751 32 1 0 -1.535272 -2.019416 1.026499 33 1 0 -0.376972 1.023146 1.163576 34 1 0 -1.864322 0.423982 1.932567 35 1 0 -0.165976 -2.147796 -1.711277 36 1 0 -1.809384 -2.719926 -1.358788 37 1 0 -0.415357 -3.512135 -0.605515 38 1 0 -1.066914 1.224733 -1.353730 39 1 0 -2.850967 0.060758 -2.538580 40 1 0 -6.007413 -1.468689 0.964115 41 1 0 -5.253129 -0.322702 -3.115593 42 1 0 -3.519734 2.338863 2.291391 43 1 0 3.112709 -1.438319 3.192792 44 1 0 -2.623637 4.572576 -1.117848 45 1 0 5.124507 -0.935435 2.290790 46 1 0 3.117017 -0.112195 -1.424319 47 1 0 7.255024 -0.211753 1.311706 48 1 0 5.267196 0.615072 -2.421844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463813 0.000000 3 F 8.794684 4.697042 0.000000 4 O 4.668649 4.289489 6.325464 0.000000 5 N 5.155643 3.660240 6.246023 2.952355 0.000000 6 N 2.575441 5.343470 8.759401 3.148500 4.814870 7 N 6.016600 4.798460 6.617038 2.801327 1.362676 8 N 7.243444 5.049717 6.482356 4.817481 2.198617 9 N 9.385265 12.879662 15.859246 9.579661 11.082024 10 C 3.912033 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395887 2.406074 3.868410 12 C 3.743182 2.978668 6.412849 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157600 7.872739 3.048641 4.335278 16 C 5.267590 1.361998 3.602135 3.753325 3.516747 17 C 6.308914 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278459 10.026637 4.437273 5.686007 19 C 6.570203 2.343426 2.353921 4.888326 4.560269 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043795 3.880709 6.165814 4.230475 1.347388 22 C 1.724365 6.036141 10.202293 5.190744 5.932495 23 C 7.535922 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657018 11.188023 5.226926 6.624425 25 C 7.160298 5.445777 6.711464 4.050451 2.100844 26 C 4.724799 8.747160 12.493588 6.596302 7.748672 27 C 4.999353 8.088992 11.135781 4.943829 6.700419 28 C 6.102536 10.023938 13.601479 7.517614 8.760580 29 C 6.319481 9.453198 12.360363 6.112358 7.844984 30 C 6.795677 10.348910 13.548203 7.315960 8.810290 31 C 8.223336 11.741040 14.810935 8.540911 10.043693 32 H 2.778626 2.341791 6.096658 3.316048 4.137061 33 H 3.341909 3.897980 7.469359 2.612434 2.077573 34 H 3.490559 2.316417 6.362786 3.368110 2.063723 35 H 4.398461 4.964132 6.967430 2.554004 5.232807 36 H 4.789702 3.913717 5.479511 3.127872 5.219423 37 H 3.803964 4.607047 7.098177 3.867519 5.975321 38 H 5.274529 4.630903 6.429510 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342913 3.883091 40 H 6.964474 2.577776 2.617161 5.859939 5.262514 41 H 8.406659 5.207530 2.604387 4.775195 5.490166 42 H 5.950921 3.507531 6.178948 4.903518 2.135913 43 H 2.456337 6.849913 11.162555 6.238469 6.766757 44 H 8.093214 6.449540 7.221750 4.647962 3.142443 45 H 4.454132 8.719405 12.727615 7.093161 7.995603 46 H 4.932211 7.476004 10.218732 4.019460 6.054156 47 H 6.799630 10.878251 14.591815 8.554928 9.662074 48 H 7.142311 9.930993 12.481872 6.263206 8.147742 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674228 12.650174 0.000000 10 C 3.247229 3.008717 4.535005 10.416185 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586758 2.448054 3.626055 10.444385 1.555467 13 C 4.697325 3.474568 4.468201 11.870340 1.542534 14 C 3.052486 5.432121 7.084474 10.150862 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542695 4.367731 4.759612 12.967199 2.584976 17 C 5.535672 3.760230 4.791140 12.277053 2.560811 18 C 1.384932 6.019303 7.781835 6.883251 4.474005 19 C 6.878146 5.297677 5.323381 14.271508 3.879441 20 C 6.873242 4.794413 5.348040 13.637178 3.858662 21 C 6.064831 2.209483 1.327574 12.259019 3.632191 22 C 2.321093 6.534609 8.004309 7.793690 4.859773 23 C 7.428951 5.449833 5.575268 14.552655 4.346410 24 C 2.463842 6.714896 8.607166 5.409099 5.579330 25 C 6.408365 1.327067 1.358938 11.695116 4.164698 26 C 3.757856 7.888462 9.665864 4.843252 6.870237 27 C 2.842627 6.515106 8.589673 4.844805 5.639270 28 C 4.895245 8.738316 10.580273 3.518584 7.969275 29 C 4.230823 7.516279 9.603105 3.519605 6.931639 30 C 5.091923 8.578084 10.557890 2.596063 8.003281 31 C 6.489618 9.704198 11.686791 1.164350 9.321742 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957927 2.747693 4.170652 9.466830 2.167434 34 H 4.075263 3.319155 3.931936 11.134907 2.198861 35 H 2.833047 5.338359 7.228896 9.375877 2.851616 36 H 4.089921 5.568707 7.053259 11.119651 2.787020 37 H 3.282587 6.432909 8.040890 10.195351 3.518846 38 H 3.801322 1.947136 4.085216 9.735292 1.947685 39 H 5.317703 3.599025 5.011922 11.585582 2.724557 40 H 7.604724 6.132477 5.880418 15.105307 4.740462 41 H 7.619029 5.367095 5.931098 14.054809 4.728656 42 H 6.418992 3.239036 2.154567 12.872229 4.037362 43 H 3.364248 7.402623 8.756315 7.762803 5.882143 44 H 7.112248 2.106055 2.154156 11.845743 5.001515 45 H 4.120757 8.301534 9.920942 5.643160 7.162971 46 H 2.462676 5.782381 7.942813 5.661711 4.860390 47 H 5.860905 9.682836 11.445803 3.501050 8.947063 48 H 4.858204 7.650203 9.798818 3.502963 7.255035 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119690 1.398411 3.837471 4.511111 17 C 3.593322 3.657460 1.400549 3.658444 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859830 5.851420 20 C 4.768889 4.825090 2.447648 4.712978 6.205053 21 C 4.944836 2.547153 3.672465 6.174613 5.472461 22 C 3.934287 4.638756 6.242206 4.770086 2.452464 23 C 5.093240 5.108611 2.803936 5.204382 6.558385 24 C 4.961558 5.591967 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296530 6.631040 6.185484 26 C 6.196921 6.730851 8.383475 6.644477 4.749359 27 C 5.242610 5.840004 7.099708 5.413403 4.136185 28 C 7.390584 7.856036 9.488039 7.724271 5.998895 29 C 6.607682 7.104837 8.370374 6.689971 5.524623 30 C 7.574717 8.026872 9.489842 7.751237 6.330706 31 C 8.951730 9.348257 10.790291 9.061103 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166676 2.591574 34 H 2.784943 1.089108 2.836167 4.261364 3.156432 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677839 4.985589 40 H 5.163068 5.107560 3.433475 5.631377 6.486648 41 H 5.653771 5.732039 3.432499 5.421965 7.064752 42 H 5.135831 2.885249 3.971674 6.450513 5.658974 43 H 4.968225 5.524525 7.246707 5.806101 3.512021 44 H 6.536661 4.482065 5.098836 7.350341 7.022421 45 H 6.384859 6.909141 8.651802 6.950494 4.881175 46 H 4.590373 5.244188 6.256802 4.654004 3.728595 47 H 8.329751 8.756529 10.470762 8.698835 6.895259 48 H 7.068121 7.532756 8.616791 7.017730 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824671 4.349847 6.855402 4.591486 5.043047 22 C 6.701224 7.351366 1.374866 8.053103 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850354 1.474339 9.307500 9.221424 25 C 4.971999 4.410590 7.279364 5.656800 5.155035 26 C 9.167890 9.211535 2.517488 10.536941 10.579185 27 C 8.153785 7.632919 2.490905 9.461275 9.008471 28 C 10.364841 10.207637 3.789930 11.727264 11.589190 29 C 9.476045 8.802719 3.773090 10.767139 10.168919 30 C 10.511092 10.032145 4.287210 11.839925 11.410742 31 C 11.858176 11.251401 5.718908 13.173083 12.621019 32 H 2.750476 3.871104 4.322418 3.982831 4.839311 33 H 4.150610 4.513113 3.650920 5.485965 5.770790 34 H 2.900062 4.132129 4.823936 4.176735 5.126414 35 H 4.571719 3.870866 4.128505 5.593719 5.021163 36 H 3.373489 3.036141 5.372131 4.159167 3.877714 37 H 4.551154 4.660705 4.313691 5.515867 5.606082 38 H 4.047306 2.925770 4.969527 5.108155 4.250591 39 H 3.356723 1.083086 6.671857 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168204 8.978188 3.405497 1.083817 42 H 3.748997 4.831329 7.131286 4.441381 5.401914 43 H 7.622846 8.392989 2.219315 8.962910 9.643481 44 H 5.862598 4.970524 7.982512 6.447429 5.625533 45 H 9.291752 9.602748 2.749722 10.662276 10.943904 46 H 7.394429 6.676403 2.679860 8.657716 8.040736 47 H 11.294666 11.236336 4.664060 12.665493 12.616459 48 H 9.813431 8.882860 4.639856 11.050962 10.217129 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126489 8.897540 0.000000 24 C 7.829244 2.544865 9.850680 0.000000 25 C 2.098493 7.726478 5.711967 7.948400 0.000000 26 C 8.877212 3.035533 11.155168 1.407115 9.067935 27 C 7.977347 3.786963 9.813495 1.406565 7.738796 28 C 9.904031 4.421827 12.262285 2.431996 9.878281 29 C 9.103220 4.971237 11.050370 2.432367 8.668867 30 C 10.013355 5.234326 12.222438 2.813037 9.702592 31 C 11.233157 6.642328 13.495429 4.244750 10.769663 32 H 4.989168 4.227658 4.857713 5.705385 6.083887 33 H 3.206484 3.878615 6.150666 4.666773 3.883868 34 H 2.655749 4.670644 5.116852 6.078344 4.152483 35 H 6.452473 4.889329 5.753962 4.937972 6.579965 36 H 6.207438 5.794685 4.346025 6.429292 6.650974 37 H 7.053861 4.629773 5.959653 5.384814 7.646225 38 H 3.704293 5.724643 5.156100 5.649574 3.172739 39 H 4.723206 7.343029 3.376873 7.483343 4.339569 40 H 5.104222 8.546821 2.165152 10.016715 6.404858 41 H 5.822750 9.490291 2.146821 9.898801 5.619299 42 H 1.080736 7.009625 5.209693 8.222032 3.157344 43 H 7.687289 1.079842 9.870386 2.952233 8.541919 44 H 3.143247 8.543546 6.314240 8.509152 1.081153 45 H 9.040842 2.737799 11.398050 2.167582 9.458950 46 H 7.373338 4.053388 8.911932 2.150086 7.029069 47 H 10.757152 5.080140 13.251015 3.414197 10.791294 48 H 9.418647 5.912398 11.202705 3.414756 8.755753 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419835 33 H 5.751453 4.969839 6.850359 6.206443 7.053712 34 H 7.111151 6.530307 8.327096 7.835515 8.654855 35 H 6.278474 4.732857 7.223821 5.923414 7.078353 36 H 7.726441 6.404370 8.791224 7.649922 8.764956 37 H 6.548054 5.585573 7.652548 6.843487 7.788467 38 H 6.978011 5.294891 7.828811 6.367319 7.569203 39 H 8.874048 7.086667 9.762552 8.163982 9.453068 40 H 11.187053 10.279568 12.426382 11.612949 12.629385 41 H 11.281853 9.556425 12.219918 10.639981 11.934481 42 H 9.202235 8.531759 10.309932 9.714334 10.550353 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625791 8.149247 10.322752 8.955495 10.020551 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370999 3.258471 0.000000 34 H 10.015317 2.626676 1.778357 0.000000 35 H 8.323590 3.063800 4.285344 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551943 1.775492 37 H 9.102875 2.479090 4.868258 4.902487 1.773788 38 H 8.734745 4.050846 2.617916 3.475170 3.509057 39 H 10.603455 4.332201 4.555524 4.593098 3.573698 40 H 13.989385 4.506355 6.160430 4.656748 6.460751 41 H 13.082480 5.818781 6.625669 6.125802 5.584102 42 H 11.816762 4.953043 3.588876 2.556543 6.884705 43 H 6.650395 5.160836 4.728045 5.461426 5.941635 44 H 10.988791 7.016917 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947514 7.128820 6.743557 46 H 4.604688 5.593550 4.493792 6.030747 3.873507 47 H 2.681454 8.978770 7.732677 9.162538 8.243660 48 H 2.681888 8.068778 6.699134 8.357988 6.136587 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736508 2.437529 0.000000 40 H 4.958318 6.157151 6.085677 4.956938 0.000000 41 H 4.548892 6.314825 4.798240 2.500073 4.304213 42 H 6.468419 7.229343 4.532607 5.381973 4.737896 43 H 6.825423 5.583467 6.725471 8.406027 9.388533 44 H 7.341774 8.396520 3.699606 4.735680 7.230588 45 H 8.036334 6.761513 7.502170 9.376748 11.223372 46 H 5.574404 4.970684 4.392908 6.073576 9.528900 47 H 9.776807 8.567555 8.855660 10.818042 13.326401 48 H 7.894953 7.254261 6.452404 8.137903 11.955066 41 42 43 44 45 41 H 0.000000 42 H 6.270890 0.000000 43 H 10.536962 7.685631 0.000000 44 H 5.904995 4.173174 9.360456 0.000000 45 H 11.717497 9.243589 2.261378 10.099046 0.000000 46 H 8.541900 7.991286 4.803784 7.415936 4.302299 47 H 13.269031 11.115793 4.711871 11.241908 2.453859 48 H 10.584798 10.119101 6.354713 8.923424 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375991233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2344 1804. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2318 1079. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000559 -0.000002537 -0.000001912 2 9 0.000000325 -0.000002398 -0.000000496 3 9 -0.000000066 0.000000576 -0.000000094 4 8 -0.000000200 0.000001211 0.000000504 5 7 0.000000102 -0.000001202 0.000002678 6 7 0.000000050 0.000000057 -0.000001140 7 7 -0.000000680 0.000000054 0.000003246 8 7 -0.000000331 -0.000001089 0.000004422 9 7 -0.000000408 0.000002910 -0.000000022 10 6 0.000000013 -0.000000060 0.000000265 11 6 0.000000201 -0.000000330 -0.000001431 12 6 0.000000095 -0.000001181 0.000001172 13 6 -0.000000008 0.000000114 -0.000000175 14 6 0.000000211 0.000000851 -0.000002574 15 6 0.000000432 -0.000001080 -0.000001617 16 6 0.000000087 -0.000001076 -0.000000330 17 6 -0.000000293 0.000001419 0.000000310 18 6 0.000000212 -0.000000831 -0.000001292 19 6 0.000000122 -0.000000920 -0.000000361 20 6 -0.000000276 0.000001578 0.000000352 21 6 -0.000000173 -0.000001983 0.000003302 22 6 0.000000546 -0.000002343 -0.000001707 23 6 0.000000061 0.000000449 -0.000000127 24 6 0.000000121 -0.000000021 -0.000001133 25 6 -0.000000614 0.000000218 0.000004837 26 6 0.000000392 -0.000000675 -0.000001267 27 6 -0.000000138 0.000001463 -0.000000714 28 6 0.000000094 0.000000044 -0.000001022 29 6 -0.000000230 0.000002166 -0.000000275 30 6 -0.000000101 0.000001499 -0.000000519 31 6 -0.000000293 0.000002272 -0.000000303 32 1 0.000000458 -0.000001314 -0.000001869 33 1 0.000000001 -0.000001303 0.000001274 34 1 0.000000223 -0.000002349 0.000000788 35 1 0.000000031 0.000001822 -0.000002183 36 1 0.000000138 0.000001217 -0.000002568 37 1 0.000000355 0.000000582 -0.000003609 38 1 -0.000000365 0.000001306 0.000001602 39 1 -0.000000359 0.000002333 0.000000610 40 1 0.000000324 -0.000001850 -0.000000611 41 1 -0.000000424 0.000002636 0.000000520 42 1 -0.000000062 -0.000002973 0.000003223 43 1 0.000000657 -0.000003020 -0.000001929 44 1 -0.000000771 0.000000801 0.000005421 45 1 0.000000425 -0.000001822 -0.000001622 46 1 -0.000000187 0.000001940 -0.000000446 47 1 0.000000193 -0.000000469 -0.000001177 48 1 -0.000000449 0.000003307 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005421 RMS 0.000001479 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 0.000000053 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= 3.23D-11 DEPred=-1.02D-11 R=-3.15D+00 Trust test=-3.15D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.10753729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.528321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785103 2.573020 2 9 0 -3.575950 -1.125945 1.748586 3 9 0 -7.051385 -1.125027 -1.411089 4 8 0 -0.882146 0.266428 -1.285300 5 7 0 -2.115585 2.064145 0.705487 6 7 0 1.549893 -1.023393 0.242613 7 7 0 -1.794337 2.768361 -0.416014 8 7 0 -3.442138 3.817357 0.726037 9 7 0 8.661446 1.011331 -1.651983 10 6 0 -1.571929 -0.220252 -0.149366 11 6 0 -0.893980 -1.579001 0.258540 12 6 0 -1.436424 0.809748 1.008311 13 6 0 -3.058003 -0.467623 -0.480732 14 6 0 -0.817071 -2.549946 -0.934169 15 6 0 0.478252 -1.405640 0.870551 16 6 0 -3.986883 -0.904009 0.469165 17 6 0 -3.548262 -0.266495 -1.777162 18 6 0 2.663827 -0.995035 1.065038 19 6 0 -5.327200 -1.132317 0.191432 20 6 0 -4.886032 -0.481850 -2.108334 21 6 0 -3.098630 2.706290 1.366339 22 6 0 2.423533 -1.376955 2.363750 23 6 0 -5.753535 -0.911339 -1.112617 24 6 0 3.958282 -0.571921 0.500205 25 6 0 -2.620968 3.804829 -0.356660 26 6 0 5.141471 -0.594484 1.261472 27 6 0 4.024910 -0.131190 -0.833865 28 6 0 6.350355 -0.188799 0.714232 29 6 0 5.229234 0.276432 -1.392250 30 6 0 6.403527 0.251214 -0.620688 31 6 0 7.648654 0.670295 -1.189754 32 1 0 -1.535276 -2.019414 1.026522 33 1 0 -0.376972 1.023143 1.163578 34 1 0 -1.864329 0.423991 1.932565 35 1 0 -0.165983 -2.147823 -1.711254 36 1 0 -1.809393 -2.719943 -1.358759 37 1 0 -0.415369 -3.512152 -0.605480 38 1 0 -1.066903 1.224713 -1.353733 39 1 0 -2.850954 0.060735 -2.538580 40 1 0 -6.007423 -1.468674 0.964112 41 1 0 -5.253115 -0.322721 -3.115601 42 1 0 -3.519727 2.338888 2.291371 43 1 0 3.112718 -1.438322 3.192795 44 1 0 -2.623602 4.572569 -1.117882 45 1 0 5.124532 -0.935562 2.290745 46 1 0 3.116982 -0.112074 -1.424276 47 1 0 7.255043 -0.211857 1.311661 48 1 0 5.267154 0.615212 -2.421803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463835 0.000000 3 F 8.794697 4.697041 0.000000 4 O 4.668650 4.289492 6.325463 0.000000 5 N 5.155656 3.660244 6.246026 2.952354 0.000000 6 N 2.575441 5.343476 8.759398 3.148487 4.814860 7 N 6.016609 4.798464 6.617039 2.801325 1.362676 8 N 7.243459 5.049727 6.482371 4.817482 2.198617 9 N 9.385264 12.879661 15.859228 9.579639 11.081989 10 C 3.912039 2.904927 5.695174 1.415275 2.498961 11 C 2.852930 3.101364 6.395889 2.406073 3.868409 12 C 3.743195 2.978672 6.412850 2.421378 1.458244 13 C 5.064400 2.381494 4.152692 2.433210 2.950443 14 C 3.921298 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157611 7.872742 3.048637 4.335279 16 C 5.267606 1.361998 3.602135 3.753326 3.516751 17 C 6.308920 3.629093 3.625322 2.762989 3.694319 18 C 2.553012 6.278471 10.026638 4.437263 5.686004 19 C 6.570219 2.343426 2.353921 4.888326 4.560273 20 C 7.450220 4.123955 2.364018 4.155527 4.698410 21 C 6.043813 3.880718 6.165823 4.230475 1.347388 22 C 1.724365 6.036160 10.202302 5.190740 5.932503 23 C 7.535934 3.602001 1.348764 5.014716 5.039215 24 C 3.998643 7.657026 11.188018 5.226911 6.624413 25 C 7.160309 5.445785 6.711475 4.050451 2.100845 26 C 4.724800 8.747180 12.493591 6.596300 7.748696 27 C 4.999352 8.088984 11.135763 4.943793 6.700357 28 C 6.102536 10.023955 13.601477 7.517609 8.760593 29 C 6.319480 9.453189 12.360342 6.112324 7.844921 30 C 6.795676 10.348912 13.548190 7.315940 8.810263 31 C 8.223335 11.741041 14.810919 8.540889 10.043661 32 H 2.778626 2.341797 6.096667 3.316048 4.137061 33 H 3.341917 3.897983 7.469360 2.612436 2.077573 34 H 3.490580 2.316419 6.362786 3.368110 2.063723 35 H 4.398455 4.964132 6.967423 2.554004 5.232807 36 H 4.789699 3.913712 5.479505 3.127874 5.219422 37 H 3.803956 4.607047 7.098175 3.867519 5.975321 38 H 5.274530 4.630906 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507870 2.342910 3.883090 40 H 6.964493 2.577775 2.617161 5.859939 5.262518 41 H 8.406666 5.207530 2.604387 4.775193 5.490168 42 H 5.950943 3.507541 6.178959 4.903519 2.135913 43 H 2.456338 6.849934 11.162567 6.238465 6.766766 44 H 8.093222 6.449548 7.221762 4.647962 3.142443 45 H 4.454132 8.719437 12.727625 7.093170 7.995660 46 H 4.932210 7.475983 10.218705 4.019403 6.054055 47 H 6.799630 10.878275 14.591818 8.554929 9.662106 48 H 7.142310 9.930974 12.481842 6.263161 8.147649 6 7 8 9 10 6 N 0.000000 7 N 5.098536 0.000000 8 N 6.970433 2.262725 0.000000 9 N 7.635691 10.674182 12.650119 0.000000 10 C 3.247223 3.008716 4.535008 10.416171 0.000000 11 C 2.506286 4.490570 5.986012 10.082960 1.572323 12 C 3.586752 2.448054 3.626056 10.444366 1.555466 13 C 4.697320 3.474569 4.468210 11.870325 1.542535 14 C 3.052491 5.432120 7.084477 10.150873 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542695 4.367734 4.759624 12.967190 2.584977 17 C 5.535663 3.760230 4.791149 12.277030 2.560811 18 C 1.384932 6.019293 7.781828 6.883250 4.474002 19 C 6.878146 5.297679 5.323395 14.271497 3.879442 20 C 6.873234 4.794413 5.348053 13.637155 3.858662 21 C 6.064823 2.209483 1.327574 12.258978 3.632193 22 C 2.321093 6.534612 8.004316 7.793689 4.859776 23 C 7.428948 5.449835 5.575282 14.552637 4.346411 24 C 2.463842 6.714876 8.607147 5.409099 5.579323 25 C 6.408349 1.327067 1.358937 11.695056 4.164700 26 C 3.757854 7.888480 9.665887 4.843251 6.870244 27 C 2.842629 6.515031 8.589594 4.844805 5.639244 28 C 4.895244 8.738321 10.580281 3.518583 7.969277 29 C 4.230824 7.516202 9.603020 3.519605 6.931614 30 C 5.091923 8.578048 10.557849 2.596063 8.003269 31 C 6.489617 9.704155 11.686741 1.164349 9.321728 32 H 3.335392 5.007076 6.147708 10.969637 2.149661 33 H 2.957921 2.747694 4.170650 9.466811 2.167435 34 H 4.075263 3.319156 3.931936 11.134895 2.198860 35 H 2.833049 5.338357 7.228897 9.375887 2.851616 36 H 4.089924 5.568705 7.053263 11.119661 2.787019 37 H 3.282596 6.432907 8.040893 10.195374 3.518846 38 H 3.801306 1.947132 4.085215 9.735258 1.947684 39 H 5.317690 3.599023 5.011929 11.585553 2.724556 40 H 7.604726 6.132479 5.880432 15.105300 4.740464 41 H 7.619020 5.367095 5.931110 14.054782 4.728656 42 H 6.418987 3.239036 2.154567 12.872196 4.037365 43 H 3.364248 7.402626 8.756323 7.762800 5.882146 44 H 7.112229 2.106055 2.154156 11.845673 5.001517 45 H 4.120753 8.301587 9.921008 5.643160 7.162988 46 H 2.462679 5.782262 7.942690 5.661711 4.860348 47 H 5.860903 9.682863 11.445838 3.501049 8.947072 48 H 4.858206 7.650091 9.798693 3.502963 7.255000 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545279 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172701 3.119693 1.398411 3.837469 4.511117 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480236 5.950371 4.304792 2.232299 19 C 4.456172 4.424596 2.458227 4.859827 5.851426 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672471 6.174615 5.472464 22 C 3.934288 4.638766 6.242211 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591961 7.085293 5.364141 3.597617 25 C 5.687405 3.498114 4.296537 6.631042 6.185482 26 C 6.196919 6.730874 8.383480 6.644463 4.749358 27 C 5.242612 5.839961 7.099686 5.413429 4.136186 28 C 7.390582 7.856049 9.488039 7.724263 5.998894 29 C 6.607684 7.104795 8.370351 6.689997 5.524623 30 C 7.574717 8.026857 9.489830 7.751245 6.330706 31 C 8.951730 9.348239 10.790277 9.061113 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803130 1.091826 3.480527 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775407 39 H 3.787131 3.891317 2.134659 3.677835 4.985583 40 H 5.163071 5.107562 3.433475 5.631374 6.486656 41 H 5.653772 5.732039 3.432499 5.421962 7.064750 42 H 5.135835 2.885250 3.971681 6.450517 5.658981 43 H 4.968226 5.524534 7.246713 5.806099 3.512022 44 H 6.536662 4.482066 5.098843 7.350342 7.022417 45 H 6.384854 6.909189 8.651817 6.950465 4.881172 46 H 4.590377 5.244114 6.256767 4.654052 3.728597 47 H 8.329749 8.756557 10.470769 8.698818 6.895258 48 H 7.068124 7.532694 8.616758 7.017768 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870147 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824680 4.349853 6.855400 4.591496 5.043054 22 C 6.701236 7.351367 1.374866 8.053116 8.615712 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850343 1.474339 9.307500 9.221414 25 C 4.972007 4.410598 7.279353 5.656811 5.155045 26 C 9.167901 9.211532 2.517488 10.536950 10.579182 27 C 8.153770 7.632892 2.490905 9.461260 9.008447 28 C 10.364848 10.207630 3.789930 11.727269 11.589183 29 C 9.476029 8.802691 3.773090 10.767122 10.168892 30 C 10.511087 10.032127 4.287209 11.839918 11.410724 31 C 11.858168 11.251380 5.718908 13.173074 12.620997 32 H 2.750483 3.871109 4.322418 3.982839 4.839318 33 H 4.150612 4.513114 3.650919 5.485967 5.770792 34 H 2.900063 4.132127 4.823944 4.176735 5.126413 35 H 4.571715 3.870859 4.128504 5.593714 5.021156 36 H 3.373483 3.036138 5.372132 4.159160 3.877709 37 H 4.551152 4.660702 4.313694 5.515865 5.606079 38 H 4.047307 2.925771 4.969515 5.108156 4.250591 39 H 3.356723 1.083086 6.671846 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978181 3.405497 1.083817 42 H 3.749007 4.831335 7.131289 4.441392 5.401922 43 H 7.622860 8.392991 2.219315 8.962925 9.643485 44 H 5.862607 4.970532 7.982497 6.447440 5.625544 45 H 9.291773 9.602754 2.749721 10.662295 10.943909 46 H 7.394402 6.676365 2.679861 8.657691 8.040703 47 H 11.294679 11.236334 4.664060 12.665504 12.616456 48 H 9.813405 8.882822 4.639856 11.050936 10.217093 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126498 8.897548 0.000000 24 C 7.829232 2.544865 9.850674 0.000000 25 C 2.098493 7.726480 5.711978 7.948376 0.000000 26 C 8.877239 3.035534 11.155171 1.407115 9.067952 27 C 7.977281 3.786962 9.813476 1.406565 7.738712 28 C 9.904045 4.421827 12.262283 2.431996 9.878285 29 C 9.103151 4.971236 11.050349 2.432367 8.668777 30 C 10.013325 5.234325 12.222425 2.813037 9.702546 31 C 11.233121 6.642327 13.495413 4.244750 10.769609 32 H 4.989172 4.227658 4.857721 5.705385 6.083891 33 H 3.206482 3.878622 6.150668 4.666767 3.883867 34 H 2.655749 4.670662 5.116851 6.078346 4.152483 35 H 6.452474 4.889324 5.753955 4.937973 6.579965 36 H 6.207439 5.794683 4.346020 6.429294 6.650978 37 H 7.053863 4.629769 5.959650 5.384823 7.646227 38 H 3.704291 5.724639 5.156101 5.649554 3.172738 39 H 4.723209 7.343024 3.376873 7.483326 4.339575 40 H 5.104232 8.546837 2.165152 10.016719 6.404869 41 H 5.822757 9.490291 2.146821 9.898788 5.619308 42 H 1.080737 7.009641 5.209703 8.222026 3.157343 43 H 7.687301 1.079842 9.870396 2.952232 8.541921 44 H 3.143247 8.543545 6.314251 8.509123 1.081153 45 H 9.040908 2.737801 11.398061 2.167582 9.459008 46 H 7.373231 4.053386 8.911903 2.150086 7.028940 47 H 10.757189 5.080141 13.251018 3.414197 10.791323 48 H 9.418544 5.912396 11.202674 3.414756 8.755623 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751479 4.969791 6.850375 6.206398 7.053697 34 H 7.111180 6.530275 8.327117 7.835484 8.654848 35 H 6.278457 4.732885 7.223809 5.923440 7.078360 36 H 7.726429 6.404393 8.791216 7.649945 8.764963 37 H 6.548036 5.585619 7.652539 6.843531 7.788485 38 H 6.978014 5.294837 7.828807 6.367265 7.569173 39 H 8.874039 7.086635 9.762538 8.163947 9.453043 40 H 11.187067 10.279556 12.426391 11.612936 12.629382 41 H 11.281846 9.556399 12.219906 10.639952 11.934459 42 H 9.202267 8.531702 10.309951 9.714274 10.550330 43 H 2.925391 4.330668 4.264608 5.333167 5.312872 44 H 9.625805 8.149155 10.322750 8.955395 10.020498 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370982 3.258467 0.000000 34 H 10.015307 2.626675 1.778357 0.000000 35 H 8.323599 3.063800 4.285347 4.772424 0.000000 36 H 10.048728 2.501089 4.735473 4.551940 1.775492 37 H 9.102895 2.479090 4.868258 4.902487 1.773788 38 H 8.734712 4.050845 2.617917 3.475169 3.509057 39 H 10.603427 4.332203 4.555523 4.593095 3.573691 40 H 13.989380 4.506364 6.160432 4.656749 6.460747 41 H 13.082455 5.818788 6.625670 6.125801 5.584094 42 H 11.816733 4.953049 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728051 5.461445 5.941630 44 H 10.988728 7.016920 4.780255 5.205038 7.180227 45 H 4.589536 6.864841 5.947569 7.128875 6.743525 46 H 4.604688 5.593555 4.493708 6.030688 3.873563 47 H 2.681454 8.978767 7.732709 9.162574 8.243640 48 H 2.681888 8.068782 6.699068 8.357938 6.136629 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839656 0.000000 39 H 3.195152 4.736504 2.437529 0.000000 40 H 4.958312 6.157149 6.085677 4.956938 0.000000 41 H 4.548889 6.314822 4.798240 2.500074 4.304213 42 H 6.468421 7.229347 4.532605 5.381976 4.737908 43 H 6.825421 5.583463 6.725467 8.406023 9.388552 44 H 7.341777 8.396521 3.699605 4.735686 7.230599 45 H 8.036306 6.761468 7.502192 9.376747 11.223395 46 H 5.574446 4.970761 4.392820 6.073533 9.528878 47 H 9.776791 8.567532 8.855667 10.818033 13.326416 48 H 7.894988 7.254325 6.452328 8.137860 11.955044 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685650 0.000000 44 H 5.905006 4.173174 9.360455 0.000000 45 H 11.717497 9.243660 2.261384 10.099100 0.000000 46 H 8.541867 7.991192 4.803780 7.415798 4.302299 47 H 13.269023 11.115836 4.711872 11.241932 2.453860 48 H 10.584760 10.119009 6.354708 8.923279 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691304 0.0621622 0.0589692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377199863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2325 1864. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3320 2889. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000644 -0.000002858 -0.000001958 2 9 0.000000478 -0.000002331 -0.000000720 3 9 -0.000000056 0.000000563 -0.000000110 4 8 -0.000000264 0.000001312 0.000000526 5 7 -0.000000501 -0.000000875 0.000002508 6 7 0.000000299 -0.000000231 -0.000001331 7 7 -0.000000148 0.000000354 0.000003479 8 7 -0.000000518 -0.000001416 0.000005010 9 7 -0.000000358 0.000002909 -0.000000081 10 6 -0.000000024 -0.000000061 -0.000000127 11 6 0.000000281 -0.000000510 -0.000001520 12 6 -0.000000069 -0.000001410 0.000001178 13 6 -0.000000020 0.000000078 0.000000297 14 6 0.000000170 0.000000922 -0.000002462 15 6 0.000000126 -0.000000644 -0.000001301 16 6 0.000000283 -0.000001009 -0.000000281 17 6 -0.000000158 0.000001438 0.000000331 18 6 0.000000345 -0.000000775 -0.000001409 19 6 0.000000220 -0.000000933 -0.000000351 20 6 -0.000000215 0.000001641 0.000000197 21 6 -0.000000167 -0.000001791 0.000003643 22 6 0.000000471 -0.000002100 -0.000001759 23 6 -0.000000182 0.000000387 0.000000021 24 6 0.000000150 -0.000000036 -0.000001020 25 6 -0.000000513 -0.000000232 0.000004251 26 6 0.000000075 -0.000000709 -0.000001285 27 6 -0.000000080 0.000001360 -0.000000496 28 6 0.000000151 0.000000076 -0.000000998 29 6 -0.000000278 0.000002193 -0.000000449 30 6 -0.000000183 0.000001499 -0.000000561 31 6 -0.000000208 0.000002298 -0.000000250 32 1 0.000000335 -0.000001331 -0.000001832 33 1 0.000000041 -0.000001334 0.000001228 34 1 0.000000192 -0.000002328 0.000000868 35 1 0.000000029 0.000001784 -0.000002192 36 1 0.000000176 0.000001195 -0.000002568 37 1 0.000000386 0.000000581 -0.000003631 38 1 -0.000000366 0.000001299 0.000001524 39 1 -0.000000413 0.000002346 0.000000527 40 1 0.000000319 -0.000001843 -0.000000632 41 1 -0.000000397 0.000002648 0.000000485 42 1 0.000000084 -0.000002917 0.000003009 43 1 0.000000608 -0.000003059 -0.000001847 44 1 -0.000000783 0.000000887 0.000005364 45 1 0.000000461 -0.000001774 -0.000001658 46 1 -0.000000215 0.000001923 -0.000000490 47 1 0.000000219 -0.000000459 -0.000001154 48 1 -0.000000424 0.000003270 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005364 RMS 0.000001479 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 0.000000064 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= -6.37D-12 DEPred=-1.53D-11 R= 4.17D-01 Trust test= 4.17D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.76974270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13408 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.822933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785096 2.573006 2 9 0 -3.575934 -1.125957 1.748580 3 9 0 -7.051388 -1.125030 -1.411076 4 8 0 -0.882153 0.266450 -1.285305 5 7 0 -2.115595 2.064144 0.705503 6 7 0 1.549899 -1.023390 0.242602 7 7 0 -1.794355 2.768373 -0.415992 8 7 0 -3.442168 3.817341 0.726069 9 7 0 8.661470 1.011285 -1.651979 10 6 0 -1.571930 -0.220242 -0.149373 11 6 0 -0.893976 -1.578992 0.258520 12 6 0 -1.436425 0.809749 1.008312 13 6 0 -3.058004 -0.467615 -0.480734 14 6 0 -0.817061 -2.549926 -0.934199 15 6 0 0.478254 -1.405632 0.870536 16 6 0 -3.986877 -0.904012 0.469163 17 6 0 -3.548271 -0.266479 -1.777160 18 6 0 2.663829 -0.995029 1.065032 19 6 0 -5.327194 -1.132325 0.191437 20 6 0 -4.886041 -0.481837 -2.108327 21 6 0 -3.098645 2.706274 1.366362 22 6 0 2.423527 -1.376946 2.363744 23 6 0 -5.753537 -0.911339 -1.112608 24 6 0 3.958287 -0.571921 0.500203 25 6 0 -2.620999 3.804830 -0.356630 26 6 0 5.141460 -0.594417 1.261497 27 6 0 4.024936 -0.131267 -0.833891 28 6 0 6.350349 -0.188744 0.714260 29 6 0 5.229265 0.276344 -1.392275 30 6 0 6.403542 0.251190 -0.620686 31 6 0 7.648674 0.670259 -1.189750 32 1 0 -1.535272 -2.019415 1.026496 33 1 0 -0.376973 1.023148 1.163574 34 1 0 -1.864322 0.423982 1.932566 35 1 0 -0.165974 -2.147793 -1.711280 36 1 0 -1.809382 -2.719924 -1.358790 37 1 0 -0.415355 -3.512133 -0.605518 38 1 0 -1.066916 1.224735 -1.353731 39 1 0 -2.850969 0.060760 -2.538580 40 1 0 -6.007411 -1.468691 0.964117 41 1 0 -5.253131 -0.322702 -3.115591 42 1 0 -3.519736 2.338860 2.291392 43 1 0 3.112708 -1.438318 3.192792 44 1 0 -2.623643 4.572576 -1.117846 45 1 0 5.124506 -0.935429 2.290792 46 1 0 3.117020 -0.112201 -1.424322 47 1 0 7.255024 -0.211749 1.311710 48 1 0 5.267200 0.615064 -2.421846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463809 0.000000 3 F 8.794681 4.697042 0.000000 4 O 4.668650 4.289489 6.325464 0.000000 5 N 5.155642 3.660238 6.246022 2.952355 0.000000 6 N 2.575441 5.343468 8.759401 3.148502 4.814872 7 N 6.016600 4.798459 6.617037 2.801327 1.362676 8 N 7.243443 5.049714 6.482353 4.817481 2.198617 9 N 9.385265 12.879661 15.859249 9.579664 11.082029 10 C 3.912032 2.904923 5.695174 1.415275 2.498961 11 C 2.852929 3.101358 6.395886 2.406074 3.868409 12 C 3.743181 2.978666 6.412848 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950440 14 C 3.921303 4.103214 6.412844 2.838924 5.066010 15 C 1.767061 4.157598 7.872738 3.048642 4.335278 16 C 5.267588 1.361998 3.602135 3.753325 3.516746 17 C 6.308914 3.629092 3.625322 2.762991 3.694317 18 C 2.553012 6.278457 10.026637 4.437274 5.686009 19 C 6.570200 2.343426 2.353921 4.888326 4.560268 20 C 7.450210 4.123955 2.364019 4.155529 4.698408 21 C 6.043794 3.880708 6.165812 4.230475 1.347388 22 C 1.724365 6.036138 10.202291 5.190745 5.932495 23 C 7.535920 3.602001 1.348764 5.014718 5.039211 24 C 3.998643 7.657016 11.188024 5.226928 6.624428 25 C 7.160298 5.445775 6.711462 4.050450 2.100844 26 C 4.724799 8.747157 12.493588 6.596303 7.748673 27 C 4.999353 8.088992 11.135783 4.943832 6.700424 28 C 6.102536 10.023936 13.601480 7.517616 8.760582 29 C 6.319482 9.453198 12.360366 6.112362 7.844990 30 C 6.795677 10.348909 13.548205 7.315963 8.810294 31 C 8.223336 11.741039 14.810938 8.540914 10.043697 32 H 2.778626 2.341789 6.096657 3.316048 4.137061 33 H 3.341909 3.897979 7.469359 2.612434 2.077573 34 H 3.490557 2.316415 6.362786 3.368111 2.063723 35 H 4.398461 4.964132 6.967431 2.554004 5.232808 36 H 4.789702 3.913718 5.479511 3.127872 5.219423 37 H 3.803965 4.607046 7.098177 3.867519 5.975321 38 H 5.274529 4.630903 6.429510 0.978330 2.458614 39 H 6.525631 4.507063 4.507869 2.342913 3.883092 40 H 6.964471 2.577776 2.617161 5.859939 5.262512 41 H 8.406658 5.207530 2.604388 4.775195 5.490166 42 H 5.950919 3.507529 6.178946 4.903518 2.135913 43 H 2.456337 6.849909 11.162554 6.238470 6.766757 44 H 8.093214 6.449538 7.221748 4.647962 3.142443 45 H 4.454132 8.719401 12.727614 7.093162 7.995601 46 H 4.932211 7.476005 10.218734 4.019464 6.054164 47 H 6.799630 10.878248 14.591815 8.554929 9.662074 48 H 7.142311 9.930994 12.481875 6.263211 8.147749 6 7 8 9 10 6 N 0.000000 7 N 5.098553 0.000000 8 N 6.970448 2.262725 0.000000 9 N 7.635691 10.674235 12.650182 0.000000 10 C 3.247230 3.008717 4.535004 10.416187 0.000000 11 C 2.506286 4.490572 5.986008 10.082960 1.572324 12 C 3.586759 2.448054 3.626055 10.444388 1.555467 13 C 4.697326 3.474568 4.468199 11.870342 1.542534 14 C 3.052486 5.432121 7.084473 10.150861 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542695 4.367730 4.759610 12.967200 2.584976 17 C 5.535674 3.760230 4.791138 12.277056 2.560811 18 C 1.384932 6.019305 7.781837 6.883251 4.474005 19 C 6.878146 5.297676 5.323378 14.271509 3.879440 20 C 6.873243 4.794412 5.348038 13.637182 3.858662 21 C 6.064833 2.209484 1.327574 12.259025 3.632191 22 C 2.321093 6.534610 8.004309 7.793690 4.859773 23 C 7.428952 5.449833 5.575265 14.552657 4.346410 24 C 2.463842 6.714899 8.607170 5.409099 5.579331 25 C 6.408367 1.327067 1.358938 11.695124 4.164697 26 C 3.757856 7.888464 9.665866 4.843252 6.870238 27 C 2.842627 6.515113 8.589681 4.844805 5.639272 28 C 4.895245 8.738319 10.580276 3.518584 7.969276 29 C 4.230823 7.516287 9.603113 3.519605 6.931641 30 C 5.091923 8.578090 10.557897 2.596063 8.003283 31 C 6.489618 9.704204 11.686798 1.164350 9.321744 32 H 3.335391 5.007077 6.147702 10.969636 2.149660 33 H 2.957929 2.747692 4.170653 9.466833 2.167434 34 H 4.075263 3.319155 3.931936 11.134908 2.198861 35 H 2.833047 5.338359 7.228896 9.375876 2.851617 36 H 4.089921 5.568707 7.053258 11.119650 2.787021 37 H 3.282586 6.432909 8.040890 10.195349 3.518847 38 H 3.801324 1.947136 4.085216 9.735297 1.947685 39 H 5.317705 3.599025 5.011921 11.585586 2.724558 40 H 7.604723 6.132476 5.880415 15.105307 4.740462 41 H 7.619031 5.367095 5.931095 14.054814 4.728656 42 H 6.418992 3.239036 2.154567 12.872234 4.037361 43 H 3.364248 7.402624 8.756316 7.762804 5.882143 44 H 7.112250 2.106055 2.154156 11.845753 5.001514 45 H 4.120757 8.301534 9.920941 5.643160 7.162971 46 H 2.462675 5.782391 7.942822 5.661711 4.860393 47 H 5.860905 9.682837 11.445805 3.501050 8.947064 48 H 4.858204 7.650213 9.798829 3.502963 7.255038 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545277 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172697 3.119690 1.398411 3.837471 4.511110 17 C 3.593322 3.657460 1.400549 3.658445 4.951855 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456169 4.424593 2.458227 4.859830 5.851419 20 C 4.768889 4.825089 2.447648 4.712979 6.205053 21 C 4.944835 2.547153 3.672464 6.174613 5.472461 22 C 3.934287 4.638756 6.242205 4.770086 2.452464 23 C 5.093240 5.108611 2.803936 5.204382 6.558385 24 C 4.961558 5.591968 7.085299 5.364137 3.597618 25 C 5.687403 3.498113 4.296529 6.631040 6.185484 26 C 6.196922 6.730851 8.383476 6.644477 4.749359 27 C 5.242610 5.840007 7.099710 5.413401 4.136185 28 C 7.390584 7.856036 9.488039 7.724271 5.998895 29 C 6.607682 7.104840 8.370376 6.689969 5.524623 30 C 7.574717 8.026874 9.489843 7.751236 6.330706 31 C 8.951730 9.348259 10.790292 9.061102 7.743967 32 H 1.093170 2.830949 2.645476 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166676 2.591574 34 H 2.784943 1.089108 2.836167 4.261364 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806114 3.775413 39 H 3.787133 3.891319 2.134660 3.677839 4.985590 40 H 5.163067 5.107559 3.433475 5.631377 6.486647 41 H 5.653771 5.732038 3.432499 5.421966 7.064752 42 H 5.135831 2.885249 3.971673 6.450513 5.658973 43 H 4.968225 5.524524 7.246706 5.806101 3.512021 44 H 6.536660 4.482065 5.098834 7.350340 7.022421 45 H 6.384859 6.909140 8.651802 6.950495 4.881176 46 H 4.590373 5.244193 6.256804 4.654001 3.728595 47 H 8.329751 8.756528 10.470763 8.698835 6.895259 48 H 7.068121 7.532760 8.616794 7.017727 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870154 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824669 4.349846 6.855403 4.591484 5.043045 22 C 6.701222 7.351367 1.374866 8.053101 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850356 1.474339 9.307500 9.221426 25 C 4.971997 4.410589 7.279366 5.656798 5.155034 26 C 9.167888 9.211536 2.517488 10.536940 10.579186 27 C 8.153786 7.632922 2.490904 9.461276 9.008474 28 C 10.364841 10.207639 3.789930 11.727263 11.589192 29 C 9.476046 8.802722 3.773090 10.767140 10.168923 30 C 10.511093 10.032148 4.287210 11.839925 11.410745 31 C 11.858177 11.251404 5.718908 13.173084 12.621022 32 H 2.750475 3.871103 4.322418 3.982829 4.839310 33 H 4.150610 4.513113 3.650921 5.485965 5.770790 34 H 2.900062 4.132129 4.823935 4.176734 5.126414 35 H 4.571719 3.870867 4.128505 5.593719 5.021164 36 H 3.373489 3.036141 5.372131 4.159167 3.877714 37 H 4.551154 4.660705 4.313690 5.515867 5.606083 38 H 4.047306 2.925771 4.969530 5.108155 4.250591 39 H 3.356723 1.083086 6.671859 3.874033 2.149662 40 H 2.155551 3.873924 8.684753 1.082992 3.416323 41 H 3.846009 2.168203 8.978189 3.405497 1.083817 42 H 3.748995 4.831327 7.131286 4.441379 5.401912 43 H 7.622843 8.392989 2.219316 8.962908 9.643480 44 H 5.862596 4.970522 7.982515 6.447427 5.625531 45 H 9.291750 9.602749 2.749722 10.662274 10.943905 46 H 7.394431 6.676406 2.679860 8.657718 8.040740 47 H 11.294664 11.236338 4.664060 12.665492 12.616460 48 H 9.813433 8.882864 4.639856 11.050964 10.217133 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126487 8.897539 0.000000 24 C 7.829246 2.544865 9.850680 0.000000 25 C 2.098493 7.726479 5.711965 7.948404 0.000000 26 C 8.877212 3.035533 11.155169 1.407115 9.067937 27 C 7.977353 3.786963 9.813497 1.406565 7.738804 28 C 9.904033 4.421827 12.262286 2.431996 9.878285 29 C 9.103226 4.971238 11.050373 2.432367 8.668876 30 C 10.013359 5.234326 12.222440 2.813037 9.702599 31 C 11.233163 6.642328 13.495431 4.244750 10.769670 32 H 4.989167 4.227658 4.857712 5.705385 6.083886 33 H 3.206484 3.878615 6.150666 4.666775 3.883868 34 H 2.655749 4.670643 5.116851 6.078344 4.152482 35 H 6.452473 4.889329 5.753963 4.937972 6.579965 36 H 6.207437 5.794685 4.346026 6.429291 6.650974 37 H 7.053860 4.629773 5.959653 5.384813 7.646225 38 H 3.704293 5.724645 5.156100 5.649577 3.172739 39 H 4.723205 7.343030 3.376873 7.483346 4.339568 40 H 5.104219 8.546818 2.165152 10.016714 6.404856 41 H 5.822749 9.490291 2.146821 9.898803 5.619297 42 H 1.080736 7.009624 5.209691 8.222034 3.157344 43 H 7.687288 1.079842 9.870384 2.952234 8.541920 44 H 3.143247 8.543548 6.314237 8.509156 1.081153 45 H 9.040840 2.737799 11.398050 2.167582 9.458950 46 H 7.373345 4.053388 8.911935 2.150086 7.029079 47 H 10.757152 5.080140 13.251015 3.414197 10.791297 48 H 9.418655 5.912398 11.202708 3.414756 8.755765 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419835 33 H 5.751453 4.969843 6.850359 6.206446 7.053714 34 H 7.111150 6.530309 8.327096 7.835517 8.654856 35 H 6.278474 4.732855 7.223821 5.923412 7.078352 36 H 7.726441 6.404368 8.791224 7.649921 8.764956 37 H 6.548054 5.585570 7.652547 6.843484 7.788465 38 H 6.978013 5.294897 7.828814 6.367325 7.569207 39 H 8.874051 7.086672 9.762555 8.163986 9.453072 40 H 11.187052 10.279568 12.426381 11.612950 12.629385 41 H 11.281855 9.556429 12.219920 10.639985 11.934485 42 H 9.202234 8.531764 10.309932 9.714339 10.550356 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625794 8.149256 10.322757 8.955506 10.020559 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371002 3.258472 0.000000 34 H 10.015318 2.626676 1.778357 0.000000 35 H 8.323589 3.063800 4.285344 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551944 1.775492 37 H 9.102873 2.479090 4.868258 4.902487 1.773788 38 H 8.734749 4.050846 2.617916 3.475171 3.509057 39 H 10.603459 4.332200 4.555524 4.593099 3.573700 40 H 13.989386 4.506353 6.160429 4.656747 6.460752 41 H 13.082485 5.818780 6.625669 6.125802 5.584103 42 H 11.816766 4.953042 3.588876 2.556543 6.884704 43 H 6.650395 5.160836 4.728045 5.461424 5.941636 44 H 10.988801 7.016916 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947513 7.128817 6.743559 46 H 4.604688 5.593550 4.493797 6.030751 3.873504 47 H 2.681454 8.978770 7.732677 9.162537 8.243661 48 H 2.681888 8.068778 6.699139 8.357992 6.136585 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736508 2.437530 0.000000 40 H 4.958319 6.157150 6.085677 4.956938 0.000000 41 H 4.548893 6.314825 4.798240 2.500073 4.304213 42 H 6.468418 7.229342 4.532607 5.381972 4.737893 43 H 6.825423 5.583467 6.725473 8.406028 9.388530 44 H 7.341773 8.396519 3.699605 4.735679 7.230586 45 H 8.036335 6.761514 7.502171 9.376750 11.223369 46 H 5.574402 4.970679 4.392915 6.073581 9.528901 47 H 9.776808 8.567556 8.855662 10.818045 13.326399 48 H 7.894951 7.254256 6.452410 8.137909 11.955068 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536962 7.685630 0.000000 44 H 5.904993 4.173174 9.360458 0.000000 45 H 11.717498 9.243586 2.261378 10.099047 0.000000 46 H 8.541905 7.991293 4.803785 7.415947 4.302299 47 H 13.269033 11.115792 4.711871 11.241911 2.453859 48 H 10.584803 10.119108 6.354713 8.923437 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691316 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376110762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1650 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2263 2105. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000546 -0.000002496 -0.000001902 2 9 0.000000283 -0.000002417 -0.000000443 3 9 -0.000000066 0.000000578 -0.000000091 4 8 -0.000000198 0.000001167 0.000000511 5 7 0.000000186 -0.000001264 0.000002741 6 7 0.000000002 0.000000117 -0.000001103 7 7 -0.000000777 0.000000032 0.000003225 8 7 -0.000000290 -0.000001057 0.000004335 9 7 -0.000000421 0.000002908 -0.000000010 10 6 0.000000018 -0.000000063 0.000000319 11 6 0.000000184 -0.000000295 -0.000001418 12 6 0.000000127 -0.000001149 0.000001178 13 6 -0.000000008 0.000000120 -0.000000267 14 6 0.000000222 0.000000845 -0.000002590 15 6 0.000000487 -0.000001157 -0.000001681 16 6 0.000000051 -0.000001083 -0.000000362 17 6 -0.000000302 0.000001413 0.000000322 18 6 0.000000195 -0.000000859 -0.000001285 19 6 0.000000108 -0.000000919 -0.000000357 20 6 -0.000000281 0.000001569 0.000000375 21 6 -0.000000167 -0.000002023 0.000003253 22 6 0.000000554 -0.000002369 -0.000001694 23 6 0.000000092 0.000000457 -0.000000145 24 6 0.000000125 -0.000000020 -0.000001147 25 6 -0.000000631 0.000000325 0.000004888 26 6 0.000000433 -0.000000669 -0.000001265 27 6 -0.000000150 0.000001479 -0.000000745 28 6 0.000000079 0.000000035 -0.000001014 29 6 -0.000000229 0.000002160 -0.000000252 30 6 -0.000000091 0.000001498 -0.000000515 31 6 -0.000000291 0.000002275 -0.000000318 32 1 0.000000485 -0.000001308 -0.000001879 33 1 -0.000000001 -0.000001295 0.000001284 34 1 0.000000236 -0.000002348 0.000000770 35 1 0.000000032 0.000001828 -0.000002184 36 1 0.000000134 0.000001222 -0.000002566 37 1 0.000000351 0.000000582 -0.000003607 38 1 -0.000000374 0.000001297 0.000001620 39 1 -0.000000347 0.000002334 0.000000623 40 1 0.000000324 -0.000001851 -0.000000609 41 1 -0.000000430 0.000002634 0.000000524 42 1 -0.000000076 -0.000002977 0.000003245 43 1 0.000000664 -0.000003010 -0.000001940 44 1 -0.000000770 0.000000792 0.000005428 45 1 0.000000420 -0.000001826 -0.000001618 46 1 -0.000000182 0.000001942 -0.000000439 47 1 0.000000193 -0.000000470 -0.000001179 48 1 -0.000000451 0.000003314 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005428 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000074 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= -1.96D-11 DEPred=-1.82D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.79863083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87646 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00001 -0.00001 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00001 -0.00001 3.13550 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40659 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00001 0.00001 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 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-0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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 0.000052 0.000004 NO Predicted change in Energy=-2.550797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785106 2.573022 2 9 0 -3.575953 -1.125942 1.748587 3 9 0 -7.051385 -1.125026 -1.411091 4 8 0 -0.882145 0.266422 -1.285300 5 7 0 -2.115583 2.064145 0.705484 6 7 0 1.549892 -1.023394 0.242615 7 7 0 -1.794333 2.768359 -0.416019 8 7 0 -3.442132 3.817360 0.726031 9 7 0 8.661441 1.011341 -1.651983 10 6 0 -1.571928 -0.220254 -0.149365 11 6 0 -0.893981 -1.579003 0.258544 12 6 0 -1.436423 0.809747 1.008310 13 6 0 -3.058003 -0.467624 -0.480731 14 6 0 -0.817073 -2.549950 -0.934164 15 6 0 0.478252 -1.405642 0.870553 16 6 0 -3.986884 -0.904008 0.469165 17 6 0 -3.548261 -0.266499 -1.777162 18 6 0 2.663827 -0.995036 1.065039 19 6 0 -5.327201 -1.132315 0.191432 20 6 0 -4.886031 -0.481853 -2.108335 21 6 0 -3.098626 2.706294 1.366334 22 6 0 2.423534 -1.376957 2.363751 23 6 0 -5.753535 -0.911339 -1.112618 24 6 0 3.958281 -0.571921 0.500205 25 6 0 -2.620961 3.804828 -0.356666 26 6 0 5.141473 -0.594496 1.261467 27 6 0 4.024904 -0.131175 -0.833860 28 6 0 6.350356 -0.188809 0.714228 29 6 0 5.229228 0.276450 -1.392245 30 6 0 6.403524 0.251219 -0.620688 31 6 0 7.648650 0.670303 -1.189754 32 1 0 -1.535276 -2.019415 1.026527 33 1 0 -0.376971 1.023141 1.163578 34 1 0 -1.864329 0.423993 1.932565 35 1 0 -0.165984 -2.147829 -1.711250 36 1 0 -1.809395 -2.719947 -1.358753 37 1 0 -0.415372 -3.512156 -0.605473 38 1 0 -1.066901 1.224708 -1.353734 39 1 0 -2.850952 0.060729 -2.538580 40 1 0 -6.007425 -1.468670 0.964111 41 1 0 -5.253113 -0.322725 -3.115603 42 1 0 -3.519724 2.338894 2.291367 43 1 0 3.112719 -1.438323 3.192796 44 1 0 -2.623593 4.572568 -1.117889 45 1 0 5.124537 -0.935587 2.290737 46 1 0 3.116974 -0.112049 -1.424267 47 1 0 7.255046 -0.211877 1.311653 48 1 0 5.267145 0.615242 -2.421794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463839 0.000000 3 F 8.794700 4.697041 0.000000 4 O 4.668650 4.289493 6.325462 0.000000 5 N 5.155659 3.660246 6.246027 2.952354 0.000000 6 N 2.575441 5.343478 8.759397 3.148485 4.814857 7 N 6.016611 4.798465 6.617040 2.801325 1.362676 8 N 7.243462 5.049729 6.482374 4.817482 2.198617 9 N 9.385264 12.879661 15.859224 9.579635 11.081980 10 C 3.912040 2.904928 5.695175 1.415275 2.498961 11 C 2.852930 3.101366 6.395890 2.406073 3.868409 12 C 3.743197 2.978673 6.412851 2.421378 1.458244 13 C 5.064402 2.381494 4.152692 2.433210 2.950444 14 C 3.921297 4.103215 6.412840 2.838924 5.066009 15 C 1.767061 4.157614 7.872743 3.048636 4.335279 16 C 5.267609 1.361998 3.602135 3.753326 3.516752 17 C 6.308922 3.629093 3.625322 2.762988 3.694319 18 C 2.553012 6.278473 10.026638 4.437261 5.686002 19 C 6.570223 2.343425 2.353921 4.888326 4.560274 20 C 7.450221 4.123955 2.364018 4.155526 4.698411 21 C 6.043816 3.880720 6.165825 4.230475 1.347388 22 C 1.724365 6.036164 10.202303 5.190740 5.932504 23 C 7.535937 3.602001 1.348764 5.014716 5.039216 24 C 3.998643 7.657028 11.188017 5.226908 6.624409 25 C 7.160311 5.445787 6.711478 4.050451 2.100845 26 C 4.724800 8.747184 12.493591 6.596300 7.748699 27 C 4.999352 8.088982 11.135759 4.943786 6.700343 28 C 6.102536 10.023958 13.601476 7.517607 8.760593 29 C 6.319480 9.453187 12.360338 6.112317 7.844907 30 C 6.795676 10.348913 13.548187 7.315936 8.810256 31 C 8.223335 11.741041 14.810916 8.540885 10.043652 32 H 2.778626 2.341799 6.096669 3.316048 4.137062 33 H 3.341918 3.897984 7.469361 2.612437 2.077573 34 H 3.490584 2.316420 6.362786 3.368110 2.063723 35 H 4.398453 4.964132 6.967422 2.554003 5.232806 36 H 4.789698 3.913712 5.479505 3.127874 5.219422 37 H 3.803954 4.607048 7.098175 3.867518 5.975321 38 H 5.274531 4.630906 6.429510 0.978330 2.458610 39 H 6.525632 4.507063 4.507870 2.342909 3.883090 40 H 6.964497 2.577775 2.617161 5.859939 5.262519 41 H 8.406667 5.207530 2.604387 4.775193 5.490168 42 H 5.950948 3.507543 6.178961 4.903519 2.135913 43 H 2.456339 6.849938 11.162569 6.238464 6.766767 44 H 8.093224 6.449550 7.221765 4.647963 3.142443 45 H 4.454132 8.719443 12.727627 7.093172 7.995671 46 H 4.932209 7.475979 10.218700 4.019392 6.054033 47 H 6.799631 10.878279 14.591818 8.554929 9.662111 48 H 7.142310 9.930970 12.481836 6.263151 8.147628 6 7 8 9 10 6 N 0.000000 7 N 5.098532 0.000000 8 N 6.970430 2.262724 0.000000 9 N 7.635691 10.674171 12.650105 0.000000 10 C 3.247221 3.008717 4.535009 10.416167 0.000000 11 C 2.506286 4.490570 5.986013 10.082960 1.572323 12 C 3.586750 2.448054 3.626056 10.444360 1.555466 13 C 4.697319 3.474570 4.468212 11.870322 1.542535 14 C 3.052492 5.432120 7.084477 10.150876 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542695 4.367735 4.759627 12.967188 2.584978 17 C 5.535662 3.760230 4.791152 12.277026 2.560811 18 C 1.384932 6.019290 7.781826 6.883250 4.474001 19 C 6.878146 5.297680 5.323398 14.271495 3.879442 20 C 6.873233 4.794414 5.348056 13.637150 3.858662 21 C 6.064820 2.209483 1.327574 12.258967 3.632194 22 C 2.321093 6.534612 8.004316 7.793688 4.859777 23 C 7.428947 5.449836 5.575285 14.552633 4.346411 24 C 2.463842 6.714871 8.607142 5.409099 5.579321 25 C 6.408345 1.327067 1.358937 11.695042 4.164701 26 C 3.757854 7.888482 9.665890 4.843251 6.870244 27 C 2.842629 6.515014 8.589576 4.844805 5.639238 28 C 4.895243 8.738321 10.580281 3.518583 7.969277 29 C 4.230824 7.516185 9.603000 3.519605 6.931608 30 C 5.091923 8.578038 10.557838 2.596063 8.003267 31 C 6.489617 9.704144 11.686729 1.164349 9.321725 32 H 3.335392 5.007077 6.147709 10.969637 2.149661 33 H 2.957918 2.747694 4.170650 9.466805 2.167435 34 H 4.075263 3.319156 3.931936 11.134891 2.198859 35 H 2.833050 5.338356 7.228897 9.375890 2.851615 36 H 4.089925 5.568705 7.053264 11.119663 2.787019 37 H 3.282598 6.432907 8.040894 10.195378 3.518846 38 H 3.801302 1.947132 4.085215 9.735251 1.947684 39 H 5.317687 3.599023 5.011931 11.585547 2.724555 40 H 7.604727 6.132481 5.880435 15.105298 4.740464 41 H 7.619018 5.367095 5.931113 14.054776 4.728656 42 H 6.418986 3.239036 2.154567 12.872187 4.037365 43 H 3.364248 7.402626 8.756323 7.762799 5.882147 44 H 7.112225 2.106055 2.154155 11.845657 5.001518 45 H 4.120752 8.301596 9.921019 5.643160 7.162991 46 H 2.462680 5.782236 7.942664 5.661711 4.860339 47 H 5.860903 9.682867 11.445843 3.501049 8.947073 48 H 4.858207 7.650066 9.798666 3.502963 7.254992 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545279 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172701 3.119693 1.398411 3.837469 4.511119 17 C 3.593322 3.657460 1.400548 3.658440 4.951853 18 C 3.694515 4.480235 5.950370 4.304792 2.232299 19 C 4.456173 4.424596 2.458227 4.859827 5.851427 20 C 4.768890 4.825091 2.447648 4.712974 6.205053 21 C 4.944839 2.547153 3.672473 6.174616 5.472465 22 C 3.934288 4.638767 6.242212 4.770083 2.452465 23 C 5.093243 5.108613 2.803935 5.204378 6.558389 24 C 4.961558 5.591959 7.085291 5.364142 3.597617 25 C 5.687406 3.498114 4.296539 6.631043 6.185482 26 C 6.196919 6.730877 8.383481 6.644461 4.749358 27 C 5.242612 5.839951 7.099681 5.413435 4.136186 28 C 7.390582 7.856050 9.488039 7.724262 5.998894 29 C 6.607684 7.104785 8.370346 6.690002 5.524623 30 C 7.574717 8.026852 9.489827 7.751247 6.330706 31 C 8.951730 9.348234 10.790273 9.061115 7.743966 32 H 1.093170 2.830947 2.645482 2.154436 2.110768 33 H 2.803130 1.091826 3.480527 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156441 35 H 2.175690 4.213939 3.563851 1.090633 2.762533 36 H 2.180685 4.266244 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775406 39 H 3.787131 3.891317 2.134659 3.677834 4.985582 40 H 5.163072 5.107563 3.433475 5.631374 6.486658 41 H 5.653772 5.732039 3.432499 5.421961 7.064750 42 H 5.135836 2.885250 3.971682 6.450517 5.658982 43 H 4.968226 5.524536 7.246714 5.806099 3.512022 44 H 6.536662 4.482066 5.098845 7.350343 7.022417 45 H 6.384853 6.909197 8.651820 6.950459 4.881172 46 H 4.590377 5.244098 6.256759 4.654062 3.728597 47 H 8.329748 8.756561 10.470770 8.698815 6.895258 48 H 7.068124 7.532680 8.616752 7.017776 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677972 6.870146 0.000000 19 C 1.387699 2.790991 8.039811 0.000000 20 C 2.762279 1.394877 8.205730 2.430363 0.000000 21 C 3.824682 4.349854 6.855398 4.591499 5.043056 22 C 6.701238 7.351367 1.374866 8.053118 8.615712 23 C 2.371317 2.391792 8.694893 1.389654 1.388696 24 C 7.952163 7.850341 1.474339 9.307500 9.221412 25 C 4.972010 4.410600 7.279349 5.656813 5.155048 26 C 9.167903 9.211532 2.517488 10.536952 10.579181 27 C 8.153766 7.632887 2.490905 9.461257 9.008442 28 C 10.364850 10.207628 3.789930 11.727270 11.589181 29 C 9.476025 8.802685 3.773090 10.767119 10.168887 30 C 10.511085 10.032123 4.287209 11.839917 11.410720 31 C 11.858167 11.251375 5.718907 13.173072 12.620993 32 H 2.750485 3.871109 4.322418 3.982841 4.839319 33 H 4.150613 4.513114 3.650917 5.485968 5.770792 34 H 2.900063 4.132127 4.823944 4.176736 5.126413 35 H 4.571715 3.870858 4.128504 5.593713 5.021154 36 H 3.373482 3.036137 5.372132 4.159160 3.877709 37 H 4.551152 4.660702 4.313695 5.515865 5.606079 38 H 4.047307 2.925771 4.969513 5.108156 4.250591 39 H 3.356723 1.083086 6.671843 3.874033 2.149663 40 H 2.155551 3.873924 8.684764 1.082992 3.416323 41 H 3.846009 2.168204 8.978179 3.405497 1.083817 42 H 3.749009 4.831336 7.131288 4.441395 5.401924 43 H 7.622862 8.392991 2.219315 8.962928 9.643486 44 H 5.862609 4.970535 7.982493 6.447442 5.625546 45 H 9.291777 9.602755 2.749721 10.662299 10.943910 46 H 7.394396 6.676357 2.679861 8.657686 8.040696 47 H 11.294681 11.236334 4.664060 12.665506 12.616455 48 H 9.813400 8.882814 4.639856 11.050931 10.217086 21 22 23 24 25 21 C 0.000000 22 C 6.939887 0.000000 23 C 5.126501 8.897549 0.000000 24 C 7.829228 2.544865 9.850673 0.000000 25 C 2.098493 7.726480 5.711980 7.948370 0.000000 26 C 8.877243 3.035534 11.155172 1.407115 9.067954 27 C 7.977266 3.786962 9.813472 1.406565 7.738693 28 C 9.904046 4.421827 12.262283 2.431996 9.878283 29 C 9.103134 4.971236 11.050344 2.432367 8.668757 30 C 10.013317 5.234325 12.222423 2.813036 9.702535 31 C 11.233111 6.642327 13.495410 4.244750 10.769596 32 H 4.989173 4.227659 4.857723 5.705385 6.083892 33 H 3.206481 3.878622 6.150668 4.666764 3.883867 34 H 2.655749 4.670664 5.116852 6.078345 4.152483 35 H 6.452474 4.889323 5.753954 4.937974 6.579965 36 H 6.207440 5.794683 4.346019 6.429295 6.650979 37 H 7.053864 4.629768 5.959650 5.384826 7.646227 38 H 3.704291 5.724639 5.156100 5.649550 3.172738 39 H 4.723209 7.343023 3.376873 7.483322 4.339576 40 H 5.104235 8.546840 2.165152 10.016719 6.404871 41 H 5.822759 9.490291 2.146820 9.898785 5.619310 42 H 1.080737 7.009643 5.209706 8.222023 3.157343 43 H 7.687303 1.079842 9.870398 2.952232 8.541920 44 H 3.143247 8.543544 6.314254 8.509116 1.081153 45 H 9.040920 2.737802 11.398064 2.167582 9.459018 46 H 7.373208 4.053385 8.911898 2.150086 7.028912 47 H 10.757195 5.080141 13.251019 3.414197 10.791326 48 H 9.418521 5.912396 11.202668 3.414756 8.755594 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831147 6.159716 8.101348 7.541881 8.419836 33 H 5.751482 4.969779 6.850377 6.206387 7.053692 34 H 7.111185 6.530267 8.327120 7.835476 8.654845 35 H 6.278454 4.732891 7.223807 5.923445 7.078361 36 H 7.726426 6.404397 8.791215 7.649950 8.764965 37 H 6.548032 5.585628 7.652537 6.843541 7.788489 38 H 6.978014 5.294825 7.828806 6.367253 7.569167 39 H 8.874037 7.086628 9.762535 8.163940 9.453038 40 H 11.187070 10.279554 12.426393 11.612934 12.629381 41 H 11.281845 9.556393 12.219903 10.639946 11.934454 42 H 9.202272 8.531689 10.309953 9.714260 10.550323 43 H 2.925392 4.330667 4.264608 5.333166 5.312872 44 H 9.625806 8.149135 10.322748 8.955373 10.020485 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877346 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370976 3.258466 0.000000 34 H 10.015303 2.626675 1.778357 0.000000 35 H 8.323601 3.063800 4.285347 4.772424 0.000000 36 H 10.048730 2.501089 4.735473 4.551939 1.775492 37 H 9.102900 2.479090 4.868258 4.902487 1.773788 38 H 8.734705 4.050845 2.617917 3.475168 3.509057 39 H 10.603421 4.332203 4.555523 4.593095 3.573690 40 H 13.989379 4.506365 6.160432 4.656750 6.460747 41 H 13.082449 5.818789 6.625670 6.125801 5.584093 42 H 11.816724 4.953050 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728051 5.461448 5.941629 44 H 10.988713 7.016921 4.780255 5.205039 7.180227 45 H 4.589536 6.864840 5.947578 7.128884 6.743519 46 H 4.604688 5.593556 4.493690 6.030675 3.873574 47 H 2.681454 8.978767 7.732714 9.162579 8.243636 48 H 2.681888 8.068783 6.699053 8.357926 6.136638 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839656 0.000000 39 H 3.195152 4.736503 2.437528 0.000000 40 H 4.958311 6.157150 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468421 7.229348 4.532605 5.381977 4.737911 43 H 6.825421 5.583463 6.725466 8.406022 9.388556 44 H 7.341779 8.396522 3.699605 4.735688 7.230602 45 H 8.036301 6.761459 7.502196 9.376746 11.223399 46 H 5.574455 4.970777 4.392802 6.073524 9.528874 47 H 9.776788 8.567527 8.855668 10.818031 13.326419 48 H 7.894996 7.254339 6.452313 8.137851 11.955039 41 42 43 44 45 41 H 0.000000 42 H 6.270899 0.000000 43 H 10.536964 7.685652 0.000000 44 H 5.905008 4.173174 9.360454 0.000000 45 H 11.717497 9.243673 2.261386 10.099110 0.000000 46 H 8.541860 7.991172 4.803779 7.415768 4.302299 47 H 13.269021 11.115842 4.711872 11.241935 2.453860 48 H 10.584752 10.118989 6.354707 8.923247 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691301 0.0621623 0.0589692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377536718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000003 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3310 2927. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2411 727. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000002899 -0.000001967 2 9 0.000000524 -0.000002308 -0.000000787 3 9 -0.000000059 0.000000560 -0.000000114 4 8 -0.000000261 0.000001365 0.000000517 5 7 -0.000000601 -0.000000800 0.000002451 6 7 0.000000353 -0.000000298 -0.000001367 7 7 -0.000000036 0.000000375 0.000003482 8 7 -0.000000564 -0.000001461 0.000005117 9 7 -0.000000346 0.000002910 -0.000000092 10 6 -0.000000030 -0.000000060 -0.000000187 11 6 0.000000299 -0.000000548 -0.000001533 12 6 -0.000000099 -0.000001449 0.000001173 13 6 -0.000000026 0.000000070 0.000000400 14 6 0.000000157 0.000000927 -0.000002447 15 6 0.000000069 -0.000000561 -0.000001232 16 6 0.000000326 -0.000001004 -0.000000233 17 6 -0.000000147 0.000001446 0.000000315 18 6 0.000000363 -0.000000737 -0.000001420 19 6 0.000000236 -0.000000933 -0.000000357 20 6 -0.000000211 0.000001651 0.000000170 21 6 -0.000000180 -0.000001742 0.000003692 22 6 0.000000465 -0.000002078 -0.000001774 23 6 -0.000000216 0.000000378 0.000000042 24 6 0.000000149 -0.000000037 -0.000001005 25 6 -0.000000489 -0.000000350 0.000004202 26 6 0.000000024 -0.000000716 -0.000001289 27 6 -0.000000069 0.000001341 -0.000000459 28 6 0.000000165 0.000000083 -0.000000996 29 6 -0.000000286 0.000002198 -0.000000477 30 6 -0.000000199 0.000001499 -0.000000566 31 6 -0.000000197 0.000002300 -0.000000241 32 1 0.000000304 -0.000001337 -0.000001820 33 1 0.000000043 -0.000001342 0.000001217 34 1 0.000000176 -0.000002331 0.000000888 35 1 0.000000027 0.000001778 -0.000002190 36 1 0.000000180 0.000001191 -0.000002570 37 1 0.000000389 0.000000581 -0.000003633 38 1 -0.000000355 0.000001310 0.000001506 39 1 -0.000000427 0.000002344 0.000000513 40 1 0.000000320 -0.000001842 -0.000000635 41 1 -0.000000391 0.000002651 0.000000481 42 1 0.000000100 -0.000002910 0.000002981 43 1 0.000000602 -0.000003070 -0.000001835 44 1 -0.000000784 0.000000895 0.000005356 45 1 0.000000467 -0.000001768 -0.000001663 46 1 -0.000000219 0.000001921 -0.000000498 47 1 0.000000222 -0.000000457 -0.000001151 48 1 -0.000000420 0.000003263 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005356 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000089 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 DE= -6.37D-12 DEPred=-2.55D-11 R= 2.50D-01 Trust test= 2.50D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.09697842D-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: 0.47276 0.52724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 -0.00000 0.00000 -0.00000 2.65804 R48 2.04921 0.00000 -0.00000 0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 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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=-2.373886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785100 2.573014 2 9 0 -3.575942 -1.125950 1.748583 3 9 0 -7.051387 -1.125029 -1.411082 4 8 0 -0.882150 0.266438 -1.285303 5 7 0 -2.115590 2.064145 0.705494 6 7 0 1.549896 -1.023392 0.242608 7 7 0 -1.794345 2.768366 -0.416005 8 7 0 -3.442152 3.817349 0.726051 9 7 0 8.661457 1.011311 -1.651981 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893978 -1.578997 0.258531 12 6 0 -1.436424 0.809748 1.008311 13 6 0 -3.058003 -0.467619 -0.480733 14 6 0 -0.817066 -2.549937 -0.934183 15 6 0 0.478253 -1.405636 0.870544 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548266 -0.266488 -1.777161 18 6 0 2.663828 -0.995032 1.065035 19 6 0 -5.327197 -1.132321 0.191435 20 6 0 -4.886037 -0.481845 -2.108330 21 6 0 -3.098637 2.706283 1.366349 22 6 0 2.423530 -1.376951 2.363747 23 6 0 -5.753536 -0.911339 -1.112612 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620982 3.804829 -0.356647 26 6 0 5.141466 -0.594455 1.261483 27 6 0 4.024921 -0.131224 -0.833876 28 6 0 6.350353 -0.188775 0.714245 29 6 0 5.229248 0.276394 -1.392261 30 6 0 6.403534 0.251203 -0.620687 31 6 0 7.648663 0.670279 -1.189751 32 1 0 -1.535274 -2.019415 1.026510 33 1 0 -0.376972 1.023145 1.163576 34 1 0 -1.864325 0.423987 1.932565 35 1 0 -0.165979 -2.147810 -1.711266 36 1 0 -1.809388 -2.719934 -1.358773 37 1 0 -0.415363 -3.512143 -0.605497 38 1 0 -1.066909 1.224723 -1.353732 39 1 0 -2.850962 0.060746 -2.538580 40 1 0 -6.007417 -1.468681 0.964115 41 1 0 -5.253123 -0.322713 -3.115596 42 1 0 -3.519731 2.338876 2.291380 43 1 0 3.112713 -1.438320 3.192794 44 1 0 -2.623621 4.572572 -1.117867 45 1 0 5.124521 -0.935504 2.290766 46 1 0 3.116999 -0.112129 -1.424296 47 1 0 7.255035 -0.211810 1.311683 48 1 0 5.267175 0.615148 -2.421821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668650 4.289490 6.325464 0.000000 5 N 5.155650 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814865 7 N 6.016605 4.798461 6.617038 2.801326 1.362676 8 N 7.243452 5.049721 6.482362 4.817482 2.198617 9 N 9.385265 12.879661 15.859238 9.579651 11.082007 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743189 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103215 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043804 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190743 5.932500 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624419 25 C 7.160304 5.445780 6.711469 4.050451 2.100844 26 C 4.724799 8.747169 12.493590 6.596302 7.748686 27 C 4.999352 8.088987 11.135772 4.943811 6.700386 28 C 6.102536 10.023946 13.601478 7.517613 8.760588 29 C 6.319481 9.453192 12.360353 6.112341 7.844951 30 C 6.795676 10.348910 13.548197 7.315951 8.810277 31 C 8.223336 11.741040 14.810928 8.540900 10.043677 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341914 3.897981 7.469360 2.612435 2.077573 34 H 3.490569 2.316417 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219422 37 H 3.803960 4.607047 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950932 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162561 6.238468 6.766762 44 H 8.093219 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719420 12.727621 7.093167 7.995635 46 H 4.932210 7.475992 10.218719 4.019430 6.054102 47 H 6.799630 10.878263 14.591817 8.554930 9.662093 48 H 7.142311 9.930982 12.481858 6.263183 8.147693 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674206 12.650147 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586755 2.448054 3.626056 10.444375 1.555467 13 C 4.697323 3.474568 4.468205 11.870333 1.542534 14 C 3.052488 5.432120 7.084475 10.150868 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967195 2.584977 17 C 5.535668 3.760230 4.791144 12.277043 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878146 5.297678 5.323387 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637168 3.858662 21 C 6.064827 2.209483 1.327574 12.258999 3.632192 22 C 2.321093 6.534612 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714887 8.607157 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695087 4.164699 26 C 3.757855 7.888473 9.665878 4.843252 6.870241 27 C 2.842628 6.515067 8.589632 4.844805 5.639256 28 C 4.895244 8.738321 10.580280 3.518583 7.969277 29 C 4.230824 7.516240 9.603061 3.519605 6.931626 30 C 5.091923 8.578067 10.557870 2.596063 8.003276 31 C 6.489618 9.704177 11.686767 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957924 2.747693 4.170651 9.466820 2.167435 34 H 4.075263 3.319155 3.931936 11.134900 2.198860 35 H 2.833048 5.338358 7.228897 9.375883 2.851616 36 H 4.089922 5.568706 7.053261 11.119656 2.787020 37 H 3.282591 6.432908 8.040892 10.195362 3.518846 38 H 3.801314 1.947134 4.085216 9.735276 1.947685 39 H 5.317697 3.599024 5.011925 11.585569 2.724557 40 H 7.604724 6.132478 5.880424 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054797 4.728656 42 H 6.418989 3.239036 2.154567 12.872213 4.037363 43 H 3.364248 7.402625 8.756320 7.762802 5.882145 44 H 7.112239 2.106055 2.154156 11.845710 5.001516 45 H 4.120755 8.301564 9.920979 5.643160 7.162981 46 H 2.462678 5.782318 7.942748 5.661711 4.860368 47 H 5.860904 9.682852 11.445824 3.501050 8.947068 48 H 4.858205 7.650144 9.798753 3.502963 7.255016 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591964 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730864 8.383478 6.644469 4.749358 27 C 5.242611 5.839981 7.099697 5.413417 4.136186 28 C 7.390583 7.856043 9.488039 7.724267 5.998894 29 C 6.607683 7.104815 8.370363 6.689985 5.524623 30 C 7.574717 8.026864 9.489836 7.751241 6.330706 31 C 8.951730 9.348248 10.790284 9.061108 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384856 6.909167 8.651810 6.950478 4.881174 46 H 4.590375 5.244148 6.256783 4.654029 3.728596 47 H 8.329750 8.756544 10.470766 8.698825 6.895259 48 H 7.068122 7.532723 8.616774 7.017750 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855401 4.591490 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279359 5.656805 5.155040 26 C 9.167895 9.211535 2.517488 10.536945 10.579184 27 C 8.153777 7.632906 2.490905 9.461267 9.008459 28 C 10.364845 10.207634 3.789930 11.727267 11.589187 29 C 9.476036 8.802705 3.773090 10.767130 10.168906 30 C 10.511089 10.032137 4.287209 11.839921 11.410734 31 C 11.858172 11.251391 5.718908 13.173078 12.621009 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128504 5.593717 5.021160 36 H 3.373486 3.036139 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291762 9.602752 2.749722 10.662286 10.943908 46 H 7.394414 6.676384 2.679860 8.657703 8.040720 47 H 11.294672 11.236336 4.664060 12.665499 12.616458 48 H 9.813418 8.882841 4.639856 11.050949 10.217111 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829238 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711971 7.948389 0.000000 26 C 8.877228 3.035533 11.155170 1.407115 9.067946 27 C 7.977313 3.786962 9.813486 1.406565 7.738752 28 C 9.904040 4.421827 12.262285 2.431996 9.878286 29 C 9.103184 4.971237 11.050360 2.432367 8.668821 30 C 10.013340 5.234325 12.222432 2.813037 9.702570 31 C 11.233139 6.642327 13.495422 4.244750 10.769637 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666770 3.883867 34 H 2.655749 4.670653 5.116851 6.078345 4.152483 35 H 6.452474 4.889326 5.753959 4.937972 6.579965 36 H 6.207438 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384819 7.646226 38 H 3.704292 5.724642 5.156101 5.649565 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339571 40 H 5.104226 8.546828 2.165152 10.016716 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209697 8.222029 3.157343 43 H 7.687295 1.079842 9.870390 2.952233 8.541921 44 H 3.143247 8.543547 6.314244 8.509139 1.081153 45 H 9.040879 2.737800 11.398056 2.167582 9.458983 46 H 7.373281 4.053387 8.911918 2.150086 7.029001 47 H 10.757173 5.080140 13.251017 3.414197 10.791312 48 H 9.418593 5.912397 11.202690 3.414756 8.755685 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751467 4.969813 6.850368 6.206419 7.053704 34 H 7.111166 6.530289 8.327107 7.835498 8.654851 35 H 6.278465 4.732872 7.223814 5.923428 7.078356 36 H 7.726434 6.404382 8.791220 7.649934 8.764960 37 H 6.548043 5.585597 7.652542 6.843511 7.788476 38 H 6.978014 5.294864 7.828811 6.367292 7.569189 39 H 8.874045 7.086652 9.762547 8.163966 9.453057 40 H 11.187060 10.279561 12.426386 11.612942 12.629383 41 H 11.281851 9.556413 12.219913 10.639967 11.934471 42 H 9.202253 8.531729 10.309943 9.714302 10.550341 43 H 2.925391 4.330669 4.264608 5.333169 5.312874 44 H 9.625801 8.149200 10.322754 8.955444 10.020526 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258469 0.000000 34 H 10.015311 2.626676 1.778357 0.000000 35 H 8.323595 3.063800 4.285346 4.772423 0.000000 36 H 10.048724 2.501088 4.735473 4.551942 1.775492 37 H 9.102885 2.479090 4.868258 4.902487 1.773788 38 H 8.734729 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332202 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160430 4.656748 6.460749 41 H 13.082469 5.818784 6.625669 6.125802 5.584099 42 H 11.816747 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728048 5.461435 5.941633 44 H 10.988761 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864843 5.947544 7.128849 6.743540 46 H 4.604688 5.593553 4.493746 6.030715 3.873537 47 H 2.681454 8.978768 7.732695 9.162557 8.243649 48 H 2.681888 8.068780 6.699099 8.357961 6.136610 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437530 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583465 6.725470 8.406026 9.388541 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036319 6.761488 7.502183 9.376749 11.223383 46 H 5.574427 4.970725 4.392862 6.073555 9.528888 47 H 9.776798 8.567542 8.855666 10.818039 13.326408 48 H 7.894972 7.254295 6.452365 8.137882 11.955055 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685641 0.000000 44 H 5.905000 4.173174 9.360457 0.000000 45 H 11.717498 9.243627 2.261382 10.099078 0.000000 46 H 8.541884 7.991236 4.803782 7.415864 4.302299 47 H 13.269028 11.115817 4.711872 11.241924 2.453860 48 H 10.584780 10.119052 6.354710 8.923349 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376849894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1618 860. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000606 -0.000002683 -0.000001926 2 9 0.000000400 -0.000002383 -0.000000521 3 9 -0.000000044 0.000000573 -0.000000095 4 8 -0.000000240 0.000001241 0.000000523 5 7 -0.000000077 -0.000001138 0.000002574 6 7 0.000000134 -0.000000064 -0.000001218 7 7 -0.000000491 0.000000189 0.000003404 8 7 -0.000000376 -0.000001167 0.000004572 9 7 -0.000000363 0.000002920 -0.000000058 10 6 0.000000006 -0.000000060 0.000000115 11 6 0.000000233 -0.000000388 -0.000001465 12 6 0.000000015 -0.000001262 0.000001162 13 6 0.000000017 0.000000105 0.000000011 14 6 0.000000195 0.000000888 -0.000002520 15 6 0.000000312 -0.000000890 -0.000001509 16 6 0.000000135 -0.000001035 -0.000000394 17 6 -0.000000253 0.000001422 0.000000318 18 6 0.000000246 -0.000000831 -0.000001325 19 6 0.000000142 -0.000000927 -0.000000367 20 6 -0.000000251 0.000001599 0.000000309 21 6 -0.000000161 -0.000001903 0.000003443 22 6 0.000000517 -0.000002230 -0.000001725 23 6 -0.000000033 0.000000428 -0.000000071 24 6 0.000000120 -0.000000026 -0.000001102 25 6 -0.000000627 0.000000053 0.000004624 26 6 0.000000307 -0.000000686 -0.000001270 27 6 -0.000000109 0.000001432 -0.000000645 28 6 0.000000136 0.000000077 -0.000001078 29 6 -0.000000207 0.000002182 -0.000000318 30 6 -0.000000102 0.000001504 -0.000000529 31 6 -0.000000366 0.000002246 -0.000000232 32 1 0.000000410 -0.000001325 -0.000001856 33 1 0.000000011 -0.000001317 0.000001256 34 1 0.000000214 -0.000002335 0.000000823 35 1 0.000000032 0.000001805 -0.000002191 36 1 0.000000152 0.000001207 -0.000002570 37 1 0.000000371 0.000000576 -0.000003619 38 1 -0.000000367 0.000001299 0.000001566 39 1 -0.000000382 0.000002337 0.000000578 40 1 0.000000324 -0.000001845 -0.000000619 41 1 -0.000000409 0.000002640 0.000000510 42 1 -0.000000013 -0.000002964 0.000003168 43 1 0.000000633 -0.000003035 -0.000001896 44 1 -0.000000772 0.000000824 0.000005408 45 1 0.000000436 -0.000001814 -0.000001631 46 1 -0.000000202 0.000001939 -0.000000458 47 1 0.000000185 -0.000000475 -0.000001173 48 1 -0.000000446 0.000003297 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005408 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000021 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= -1.64D-11 DEPred=-2.37D-11 R= 6.90D-01 Trust test= 6.90D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-7.01903670D-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= 1.34496461D-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 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 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0.00000 0.00000 0.00000 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-4.918717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785102 2.573020 2 9 0 -3.575947 -1.125941 1.748587 3 9 0 -7.051386 -1.125030 -1.411084 4 8 0 -0.882147 0.266427 -1.285303 5 7 0 -2.115585 2.064146 0.705484 6 7 0 1.549893 -1.023393 0.242613 7 7 0 -1.794338 2.768361 -0.416018 8 7 0 -3.442141 3.817356 0.726032 9 7 0 8.661447 1.011332 -1.651980 10 6 0 -1.571928 -0.220251 -0.149367 11 6 0 -0.893979 -1.579000 0.258540 12 6 0 -1.436423 0.809749 1.008308 13 6 0 -3.058003 -0.467623 -0.480732 14 6 0 -0.817070 -2.549946 -0.934169 15 6 0 0.478252 -1.405638 0.870551 16 6 0 -3.986882 -0.904007 0.469166 17 6 0 -3.548263 -0.266497 -1.777161 18 6 0 2.663827 -0.995035 1.065038 19 6 0 -5.327199 -1.132317 0.191436 20 6 0 -4.886033 -0.481853 -2.108332 21 6 0 -3.098631 2.706291 1.366335 22 6 0 2.423532 -1.376954 2.363751 23 6 0 -5.753535 -0.911341 -1.112613 24 6 0 3.958282 -0.571921 0.500206 25 6 0 -2.620971 3.804827 -0.356665 26 6 0 5.141473 -0.594496 1.261469 27 6 0 4.024908 -0.131179 -0.833861 28 6 0 6.350358 -0.188810 0.714231 29 6 0 5.229233 0.276444 -1.392245 30 6 0 6.403528 0.251214 -0.620686 31 6 0 7.648655 0.670295 -1.189751 32 1 0 -1.535276 -2.019413 1.026522 33 1 0 -0.376971 1.023145 1.163574 34 1 0 -1.864327 0.423994 1.932564 35 1 0 -0.165982 -2.147824 -1.711254 36 1 0 -1.809392 -2.719944 -1.358759 37 1 0 -0.415368 -3.512152 -0.605479 38 1 0 -1.066904 1.224713 -1.353736 39 1 0 -2.850957 0.060732 -2.538581 40 1 0 -6.007421 -1.468672 0.964116 41 1 0 -5.253118 -0.322725 -3.115599 42 1 0 -3.519727 2.338889 2.291368 43 1 0 3.112717 -1.438320 3.192796 44 1 0 -2.623606 4.572567 -1.117888 45 1 0 5.124536 -0.935584 2.290740 46 1 0 3.116979 -0.112054 -1.424269 47 1 0 7.255047 -0.211878 1.311657 48 1 0 5.267151 0.615233 -2.421795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668651 4.289491 6.325463 0.000000 5 N 5.155657 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343474 8.759398 3.148489 4.814860 7 N 6.016610 4.798462 6.617039 2.801325 1.362676 8 N 7.243460 5.049724 6.482368 4.817482 2.198617 9 N 9.385264 12.879658 15.859230 9.579641 11.081989 10 C 3.912039 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395888 2.406073 3.868409 12 C 3.743195 2.978670 6.412850 2.421378 1.458243 13 C 5.064399 2.381494 4.152692 2.433210 2.950442 14 C 3.921298 4.103215 6.412841 2.838924 5.066009 15 C 1.767061 4.157609 7.872741 3.048638 4.335279 16 C 5.267603 1.361999 3.602135 3.753326 3.516750 17 C 6.308920 3.629092 3.625322 2.762989 3.694319 18 C 2.553012 6.278468 10.026637 4.437265 5.686005 19 C 6.570217 2.343426 2.353921 4.888326 4.560272 20 C 7.450219 4.123955 2.364018 4.155527 4.698410 21 C 6.043813 3.880715 6.165821 4.230475 1.347388 22 C 1.724365 6.036156 10.202300 5.190742 5.932504 23 C 7.535932 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657023 11.188018 5.226913 6.624414 25 C 7.160310 5.445783 6.711473 4.050451 2.100845 26 C 4.724800 8.747178 12.493591 6.596305 7.748703 27 C 4.999352 8.088979 11.135763 4.943792 6.700350 28 C 6.102536 10.023953 13.601478 7.517612 8.760598 29 C 6.319480 9.453185 12.360343 6.112324 7.844916 30 C 6.795676 10.348909 13.548191 7.315942 8.810263 31 C 8.223335 11.741038 14.810921 8.540891 10.043661 32 H 2.778626 2.341796 6.096664 3.316048 4.137061 33 H 3.341919 3.897982 7.469360 2.612436 2.077573 34 H 3.490579 2.316417 6.362785 3.368110 2.063723 35 H 4.398455 4.964132 6.967424 2.554004 5.232807 36 H 4.789698 3.913714 5.479506 3.127873 5.219422 37 H 3.803955 4.607047 7.098175 3.867519 5.975321 38 H 5.274532 4.630905 6.429510 0.978330 2.458611 39 H 6.525633 4.507063 4.507869 2.342910 3.883091 40 H 6.964490 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490168 42 H 5.950943 3.507538 6.178956 4.903519 2.135913 43 H 2.456338 6.849930 11.162565 6.238467 6.766767 44 H 8.093224 6.449545 7.221760 4.647962 3.142443 45 H 4.454132 8.719436 12.727626 7.093176 7.995672 46 H 4.932210 7.475978 10.218706 4.019399 6.054042 47 H 6.799630 10.878274 14.591819 8.554934 9.662115 48 H 7.142310 9.930970 12.481843 6.263158 8.147639 6 7 8 9 10 6 N 0.000000 7 N 5.098537 0.000000 8 N 6.970434 2.262725 0.000000 9 N 7.635691 10.674183 12.650120 0.000000 10 C 3.247223 3.008716 4.535007 10.416171 0.000000 11 C 2.506285 4.490570 5.986011 10.082959 1.572323 12 C 3.586752 2.448054 3.626056 10.444364 1.555466 13 C 4.697320 3.474569 4.468208 11.870326 1.542534 14 C 3.052490 5.432120 7.084476 10.150874 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542694 4.367733 4.759621 12.967189 2.584977 17 C 5.535665 3.760230 4.791148 12.277033 2.560811 18 C 1.384932 6.019295 7.781830 6.883250 4.474002 19 C 6.878145 5.297678 5.323391 14.271497 3.879442 20 C 6.873235 4.794413 5.348050 13.637158 3.858662 21 C 6.064823 2.209483 1.327574 12.258978 3.632193 22 C 2.321093 6.534614 8.004317 7.793688 4.859777 23 C 7.428948 5.449835 5.575279 14.552639 4.346410 24 C 2.463842 6.714878 8.607149 5.409099 5.579323 25 C 6.408350 1.327067 1.358937 11.695059 4.164699 26 C 3.757854 7.888488 9.665896 4.843251 6.870246 27 C 2.842629 6.515025 8.589588 4.844805 5.639242 28 C 4.895243 8.738329 10.580290 3.518583 7.969279 29 C 4.230824 7.516197 9.603014 3.519604 6.931612 30 C 5.091923 8.578049 10.557851 2.596063 8.003270 31 C 6.489617 9.704156 11.686743 1.164350 9.321728 32 H 3.335391 5.007076 6.147707 10.969637 2.149660 33 H 2.957920 2.747694 4.170651 9.466809 2.167435 34 H 4.075262 3.319155 3.931936 11.134892 2.198860 35 H 2.833050 5.338357 7.228897 9.375888 2.851616 36 H 4.089924 5.568705 7.053262 11.119661 2.787020 37 H 3.282595 6.432907 8.040893 10.195373 3.518846 38 H 3.801308 1.947133 4.085215 9.735260 1.947685 39 H 5.317692 3.599024 5.011928 11.585557 2.724556 40 H 7.604725 6.132479 5.880429 15.105299 4.740464 41 H 7.619022 5.367096 5.931108 14.054786 4.728656 42 H 6.418987 3.239036 2.154567 12.872195 4.037364 43 H 3.364248 7.402628 8.756324 7.762800 5.882147 44 H 7.112231 2.106055 2.154156 11.845677 5.001517 45 H 4.120752 8.301600 9.921023 5.643160 7.162992 46 H 2.462680 5.782248 7.942676 5.661711 4.860343 47 H 5.860903 9.682874 11.445851 3.501050 8.947075 48 H 4.858206 7.650080 9.798682 3.502963 7.254996 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480236 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638766 6.242211 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204379 6.558387 24 C 4.961558 5.591961 7.085293 5.364141 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196919 6.730878 8.383482 6.644460 4.749358 27 C 5.242612 5.839955 7.099685 5.413433 4.136186 28 C 7.390582 7.856052 9.488041 7.724261 5.998894 29 C 6.607684 7.104790 8.370350 6.689999 5.524623 30 C 7.574717 8.026856 9.489830 7.751245 6.330706 31 C 8.951730 9.348238 10.790277 9.061113 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426518 2.755106 3.806114 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985585 40 H 5.163070 5.107561 3.433475 5.631375 6.486654 41 H 5.653771 5.732039 3.432499 5.421962 7.064750 42 H 5.135835 2.885250 3.971679 6.450516 5.658979 43 H 4.968226 5.524534 7.246713 5.806099 3.512022 44 H 6.536661 4.482065 5.098841 7.350342 7.022418 45 H 6.384853 6.909197 8.651820 6.950459 4.881172 46 H 4.590377 5.244104 6.256764 4.654059 3.728597 47 H 8.329748 8.756562 10.470771 8.698814 6.895258 48 H 7.068124 7.532685 8.616757 7.017773 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870148 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824677 4.349852 6.855400 4.591494 5.043053 22 C 6.701234 7.351368 1.374866 8.053113 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850345 1.474339 9.307499 9.221415 25 C 4.972005 4.410597 7.279355 5.656808 5.155044 26 C 9.167901 9.211535 2.517488 10.536950 10.579184 27 C 8.153768 7.632893 2.490905 9.461259 9.008448 28 C 10.364848 10.207633 3.789930 11.727269 11.589185 29 C 9.476027 8.802692 3.773090 10.767121 10.168894 30 C 10.511086 10.032129 4.287209 11.839918 11.410726 31 C 11.858168 11.251382 5.718907 13.173073 12.621000 32 H 2.750481 3.871107 4.322418 3.982837 4.839316 33 H 4.150612 4.513114 3.650919 5.485966 5.770792 34 H 2.900062 4.132128 4.823942 4.176735 5.126413 35 H 4.571716 3.870861 4.128504 5.593715 5.021157 36 H 3.373484 3.036138 5.372132 4.159162 3.877710 37 H 4.551152 4.660702 4.313693 5.515865 5.606080 38 H 4.047307 2.925772 4.969518 5.108156 4.250592 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749004 4.831334 7.131289 4.441389 5.401920 43 H 7.622857 8.392991 2.219315 8.962923 9.643485 44 H 5.862605 4.970531 7.982500 6.447437 5.625542 45 H 9.291774 9.602757 2.749721 10.662295 10.943912 46 H 7.394398 6.676365 2.679860 8.657689 8.040703 47 H 11.294680 11.236338 4.664059 12.665505 12.616459 48 H 9.813403 8.882823 4.639856 11.050935 10.217094 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126496 8.897546 0.000000 24 C 7.829232 2.544865 9.850675 0.000000 25 C 2.098493 7.726482 5.711975 7.948379 0.000000 26 C 8.877246 3.035534 11.155172 1.407115 9.067962 27 C 7.977275 3.786961 9.813476 1.406565 7.738706 28 C 9.904052 4.421827 12.262285 2.431996 9.878294 29 C 9.103144 4.971236 11.050349 2.432367 8.668772 30 C 10.013325 5.234325 12.222426 2.813036 9.702549 31 C 11.233121 6.642327 13.495415 4.244750 10.769611 32 H 4.989171 4.227658 4.857719 5.705385 6.083890 33 H 3.206482 3.878623 6.150667 4.666767 3.883867 34 H 2.655749 4.670660 5.116851 6.078344 4.152483 35 H 6.452474 4.889324 5.753956 4.937973 6.579965 36 H 6.207439 5.794683 4.346021 6.429294 6.650977 37 H 7.053863 4.629768 5.959650 5.384823 7.646226 38 H 3.704292 5.724642 5.156101 5.649557 3.172738 39 H 4.723208 7.343026 3.376873 7.483329 4.339574 40 H 5.104229 8.546833 2.165152 10.016717 6.404866 41 H 5.822756 9.490292 2.146821 9.898790 5.619307 42 H 1.080737 7.009641 5.209701 8.222026 3.157343 43 H 7.687301 1.079842 9.870394 2.952232 8.541923 44 H 3.143247 8.543548 6.314249 8.509127 1.081153 45 H 9.040921 2.737802 11.398062 2.167582 9.459023 46 H 7.373218 4.053385 8.911903 2.150086 7.028926 47 H 10.757199 5.080141 13.251020 3.414197 10.791336 48 H 9.418533 5.912396 11.202675 3.414756 8.755612 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541881 8.419836 33 H 5.751484 4.969783 6.850379 6.206391 7.053696 34 H 7.111183 6.530269 8.327118 7.835478 8.654846 35 H 6.278455 4.732889 7.223807 5.923443 7.078360 36 H 7.726426 6.404396 8.791214 7.649948 8.764964 37 H 6.548030 5.585624 7.652534 6.843535 7.788485 38 H 6.978020 5.294834 7.828813 6.367263 7.569175 39 H 8.874043 7.086637 9.762543 8.163950 9.453047 40 H 11.187066 10.279554 12.426390 11.612935 12.629381 41 H 11.281849 9.556401 12.219909 10.639954 11.934462 42 H 9.202273 8.531695 10.309956 9.714267 10.550329 43 H 2.925392 4.330667 4.264608 5.333166 5.312872 44 H 9.625816 8.149150 10.322761 8.955390 10.020501 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370980 3.258468 0.000000 34 H 10.015304 2.626675 1.778357 0.000000 35 H 8.323599 3.063800 4.285347 4.772424 0.000000 36 H 10.048728 2.501089 4.735473 4.551940 1.775492 37 H 9.102895 2.479090 4.868258 4.902487 1.773788 38 H 8.734714 4.050846 2.617917 3.475169 3.509057 39 H 10.603431 4.332202 4.555524 4.593096 3.573692 40 H 13.989379 4.506361 6.160431 4.656748 6.460748 41 H 13.082458 5.818786 6.625670 6.125801 5.584096 42 H 11.816732 4.953048 3.588875 2.556544 6.884707 43 H 6.650392 5.160838 4.728052 5.461443 5.941630 44 H 10.988732 7.016919 4.780255 5.205038 7.180227 45 H 4.589536 6.864840 5.947579 7.128881 6.743520 46 H 4.604688 5.593556 4.493695 6.030678 3.873571 47 H 2.681454 8.978767 7.732716 9.162577 8.243636 48 H 2.681888 8.068783 6.699058 8.357929 6.136635 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195152 4.736504 2.437530 0.000000 40 H 4.958313 6.157149 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798241 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381976 4.737905 43 H 6.825421 5.583463 6.725469 8.406024 9.388549 44 H 7.341776 8.396521 3.699605 4.735686 7.230596 45 H 8.036301 6.761458 7.502201 9.376751 11.223394 46 H 5.574452 4.970771 4.392812 6.073533 9.528876 47 H 9.776787 8.567525 8.855675 10.818038 13.326416 48 H 7.894993 7.254332 6.452323 8.137861 11.955042 41 42 43 44 45 41 H 0.000000 42 H 6.270896 0.000000 43 H 10.536964 7.685649 0.000000 44 H 5.905004 4.173174 9.360457 0.000000 45 H 11.717500 9.243671 2.261386 10.099117 0.000000 46 H 8.541868 7.991179 4.803779 7.415784 4.302299 47 H 13.269027 11.115844 4.711873 11.241947 2.453860 48 H 10.584763 10.118998 6.354707 8.923268 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691305 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8378261227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3405 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000621 -0.000002789 -0.000001968 2 9 0.000000419 -0.000002349 -0.000000686 3 9 -0.000000052 0.000000569 -0.000000106 4 8 -0.000000240 0.000001256 0.000000529 5 7 -0.000000356 -0.000000997 0.000002612 6 7 0.000000216 -0.000000152 -0.000001285 7 7 -0.000000277 0.000000326 0.000003412 8 7 -0.000000426 -0.000001373 0.000004833 9 7 -0.000000277 0.000002942 -0.000000109 10 6 -0.000000008 -0.000000075 -0.000000037 11 6 0.000000265 -0.000000469 -0.000001474 12 6 -0.000000016 -0.000001386 0.000001194 13 6 -0.000000022 0.000000083 0.000000183 14 6 0.000000179 0.000000906 -0.000002475 15 6 0.000000175 -0.000000757 -0.000001379 16 6 0.000000227 -0.000001037 -0.000000266 17 6 -0.000000178 0.000001439 0.000000320 18 6 0.000000329 -0.000000800 -0.000001390 19 6 0.000000215 -0.000000927 -0.000000345 20 6 -0.000000228 0.000001630 0.000000224 21 6 -0.000000190 -0.000001802 0.000003560 22 6 0.000000485 -0.000002146 -0.000001737 23 6 -0.000000153 0.000000390 -0.000000004 24 6 0.000000142 -0.000000038 -0.000001054 25 6 -0.000000590 -0.000000059 0.000004390 26 6 0.000000201 -0.000000687 -0.000001281 27 6 -0.000000052 0.000001405 -0.000000588 28 6 0.000000156 0.000000129 -0.000001173 29 6 -0.000000122 0.000002178 -0.000000320 30 6 -0.000000052 0.000001530 -0.000000599 31 6 -0.000000591 0.000002170 -0.000000097 32 1 0.000000374 -0.000001315 -0.000001857 33 1 0.000000042 -0.000001322 0.000001239 34 1 0.000000207 -0.000002325 0.000000838 35 1 0.000000037 0.000001795 -0.000002203 36 1 0.000000167 0.000001200 -0.000002570 37 1 0.000000379 0.000000584 -0.000003631 38 1 -0.000000382 0.000001305 0.000001546 39 1 -0.000000397 0.000002350 0.000000543 40 1 0.000000319 -0.000001845 -0.000000631 41 1 -0.000000405 0.000002649 0.000000489 42 1 0.000000065 -0.000002932 0.000003044 43 1 0.000000628 -0.000003049 -0.000001852 44 1 -0.000000777 0.000000856 0.000005386 45 1 0.000000441 -0.000001771 -0.000001628 46 1 -0.000000219 0.000001909 -0.000000485 47 1 0.000000172 -0.000000451 -0.000001152 48 1 -0.000000449 0.000003249 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005386 RMS 0.000001477 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 0.000000049 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= 1.86D-11 DEPred=-4.92D-12 R=-3.79D+00 Trust test=-3.79D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.23424576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00001 0.00001 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13550 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71820 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 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3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.784572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785102 2.573004 2 9 0 -3.575935 -1.125960 1.748579 3 9 0 -7.051389 -1.125025 -1.411076 4 8 0 -0.882154 0.266450 -1.285305 5 7 0 -2.115592 2.064143 0.705506 6 7 0 1.549898 -1.023392 0.242600 7 7 0 -1.794350 2.768373 -0.415988 8 7 0 -3.442163 3.817341 0.726074 9 7 0 8.661468 1.011288 -1.651979 10 6 0 -1.571930 -0.220243 -0.149373 11 6 0 -0.893976 -1.578994 0.258518 12 6 0 -1.436423 0.809746 1.008313 13 6 0 -3.058004 -0.467615 -0.480734 14 6 0 -0.817062 -2.549926 -0.934203 15 6 0 0.478253 -1.405635 0.870534 16 6 0 -3.986877 -0.904013 0.469163 17 6 0 -3.548271 -0.266476 -1.777159 18 6 0 2.663828 -0.995031 1.065031 19 6 0 -5.327195 -1.132324 0.191436 20 6 0 -4.886042 -0.481832 -2.108326 21 6 0 -3.098642 2.706273 1.366366 22 6 0 2.423526 -1.376949 2.363742 23 6 0 -5.753538 -0.911335 -1.112608 24 6 0 3.958286 -0.571922 0.500203 25 6 0 -2.620994 3.804830 -0.356625 26 6 0 5.141456 -0.594399 1.261502 27 6 0 4.024938 -0.131284 -0.833897 28 6 0 6.350345 -0.188725 0.714265 29 6 0 5.229267 0.276327 -1.392280 30 6 0 6.403541 0.251192 -0.620686 31 6 0 7.648672 0.670261 -1.189749 32 1 0 -1.535272 -2.019419 1.026493 33 1 0 -0.376971 1.023144 1.163575 34 1 0 -1.864320 0.423979 1.932567 35 1 0 -0.165975 -2.147792 -1.711283 36 1 0 -1.809383 -2.719923 -1.358794 37 1 0 -0.415355 -3.512133 -0.605524 38 1 0 -1.066916 1.224735 -1.353730 39 1 0 -2.850970 0.060764 -2.538579 40 1 0 -6.007412 -1.468691 0.964116 41 1 0 -5.253132 -0.322694 -3.115590 42 1 0 -3.519733 2.338858 2.291395 43 1 0 3.112707 -1.438323 3.192791 44 1 0 -2.623637 4.572578 -1.117840 45 1 0 5.124499 -0.935395 2.290803 46 1 0 3.117025 -0.112232 -1.424332 47 1 0 7.255017 -0.211716 1.311720 48 1 0 5.267205 0.615034 -2.421856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463810 0.000000 3 F 8.794682 4.697042 0.000000 4 O 4.668650 4.289489 6.325464 0.000000 5 N 5.155641 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343469 8.759402 3.148501 4.814870 7 N 6.016599 4.798461 6.617040 2.801328 1.362676 8 N 7.243443 5.049717 6.482354 4.817481 2.198617 9 N 9.385265 12.879660 15.859248 9.579663 11.082024 10 C 3.912032 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395887 2.406074 3.868410 12 C 3.743180 2.978668 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412846 2.838923 5.066010 15 C 1.767061 4.157599 7.872738 3.048642 4.335277 16 C 5.267588 1.361999 3.602135 3.753325 3.516748 17 C 6.308914 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278457 10.026637 4.437274 5.686005 19 C 6.570201 2.343426 2.353921 4.888326 4.560270 20 C 7.450210 4.123954 2.364019 4.155528 4.698408 21 C 6.043793 3.880710 6.165813 4.230475 1.347388 22 C 1.724365 6.036138 10.202291 5.190744 5.932492 23 C 7.535920 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657016 11.188024 5.226927 6.624423 25 C 7.160297 5.445778 6.711464 4.050450 2.100844 26 C 4.724799 8.747154 12.493587 6.596299 7.748659 27 C 4.999353 8.088995 11.135784 4.943836 6.700431 28 C 6.102536 10.023934 13.601478 7.517612 8.760569 29 C 6.319482 9.453200 12.360367 6.112365 7.844995 30 C 6.795677 10.348909 13.548204 7.315962 8.810290 31 C 8.223336 11.741039 14.810937 8.540912 10.043692 32 H 2.778626 2.341790 6.096657 3.316047 4.137062 33 H 3.341908 3.897980 7.469359 2.612434 2.077573 34 H 3.490557 2.316418 6.362787 3.368111 2.063723 35 H 4.398461 4.964132 6.967432 2.554003 5.232807 36 H 4.789702 3.913719 5.479513 3.127871 5.219424 37 H 3.803965 4.607048 7.098179 3.867518 5.975321 38 H 5.274529 4.630903 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342913 3.883091 40 H 6.964471 2.577776 2.617161 5.859939 5.262515 41 H 8.406659 5.207530 2.604388 4.775194 5.490166 42 H 5.950919 3.507531 6.178947 4.903518 2.135913 43 H 2.456337 6.849909 11.162554 6.238470 6.766754 44 H 8.093213 6.449541 7.221750 4.647962 3.142443 45 H 4.454133 8.719396 12.727613 7.093155 7.995581 46 H 4.932212 7.476010 10.218737 4.019473 6.054180 47 H 6.799630 10.878245 14.591813 8.554924 9.662056 48 H 7.142311 9.930998 12.481877 6.263216 8.147761 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674229 12.650175 0.000000 10 C 3.247230 3.008718 4.535004 10.416185 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586757 2.448054 3.626056 10.444385 1.555467 13 C 4.697325 3.474569 4.468200 11.870341 1.542534 14 C 3.052486 5.432122 7.084473 10.150860 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542695 4.367733 4.759612 12.967199 2.584976 17 C 5.535673 3.760231 4.791137 12.277055 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474005 19 C 6.878146 5.297679 5.323380 14.271508 3.879441 20 C 6.873243 4.794414 5.348037 13.637180 3.858661 21 C 6.064831 2.209483 1.327574 12.259019 3.632191 22 C 2.321093 6.534607 8.004306 7.793690 4.859773 23 C 7.428952 5.449835 5.575266 14.552656 4.346410 24 C 2.463842 6.714894 8.607165 5.409099 5.579330 25 C 6.408365 1.327067 1.358938 11.695117 4.164697 26 C 3.757857 7.888449 9.665849 4.843251 6.870234 27 C 2.842627 6.515120 8.589688 4.844805 5.639275 28 C 4.895245 8.738304 10.580260 3.518583 7.969272 29 C 4.230823 7.516292 9.603119 3.519604 6.931643 30 C 5.091923 8.578084 10.557891 2.596063 8.003282 31 C 6.489617 9.704198 11.686792 1.164350 9.321742 32 H 3.335391 5.007078 6.147703 10.969635 2.149660 33 H 2.957926 2.747692 4.170653 9.466829 2.167434 34 H 4.075261 3.319155 3.931936 11.134905 2.198861 35 H 2.833047 5.338359 7.228895 9.375876 2.851616 36 H 4.089921 5.568708 7.053259 11.119650 2.787021 37 H 3.282586 6.432909 8.040890 10.195348 3.518847 38 H 3.801323 1.947137 4.085216 9.735294 1.947685 39 H 5.317705 3.599026 5.011920 11.585585 2.724558 40 H 7.604723 6.132479 5.880417 15.105306 4.740462 41 H 7.619031 5.367096 5.931095 14.054812 4.728656 42 H 6.418991 3.239035 2.154567 12.872229 4.037361 43 H 3.364248 7.402621 8.756313 7.762804 5.882143 44 H 7.112248 2.106055 2.154156 11.845745 5.001515 45 H 4.120758 8.301512 9.920916 5.643159 7.162964 46 H 2.462674 5.782409 7.942842 5.661710 4.860400 47 H 5.860906 9.682817 11.445782 3.501050 8.947058 48 H 4.858203 7.650225 9.798843 3.502963 7.255042 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837472 4.511110 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480234 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859831 5.851419 20 C 4.768889 4.825090 2.447648 4.712980 6.205053 21 C 4.944835 2.547153 3.672464 6.174613 5.472460 22 C 3.934287 4.638754 6.242204 4.770087 2.452464 23 C 5.093241 5.108611 2.803936 5.204383 6.558385 24 C 4.961558 5.591965 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296530 6.631040 6.185484 26 C 6.196922 6.730841 8.383473 6.644482 4.749360 27 C 5.242609 5.840012 7.099713 5.413396 4.136185 28 C 7.390584 7.856027 9.488036 7.724275 5.998895 29 C 6.607682 7.104844 8.370378 6.689965 5.524623 30 C 7.574717 8.026871 9.489842 7.751236 6.330706 31 C 8.951730 9.348256 10.790291 9.061101 7.743966 32 H 1.093170 2.830950 2.645476 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261365 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722979 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787134 3.891319 2.134660 3.677840 4.985590 40 H 5.163067 5.107560 3.433475 5.631378 6.486647 41 H 5.653771 5.732038 3.432499 5.421967 7.064752 42 H 5.135831 2.885249 3.971673 6.450513 5.658973 43 H 4.968225 5.524522 7.246706 5.806102 3.512021 44 H 6.536661 4.482065 5.098836 7.350340 7.022421 45 H 6.384861 6.909124 8.651797 6.950504 4.881177 46 H 4.590371 5.244206 6.256810 4.653990 3.728595 47 H 8.329752 8.756516 10.470758 8.698841 6.895260 48 H 7.068120 7.532769 8.616797 7.017719 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870154 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824670 4.349845 6.855400 4.591486 5.043045 22 C 6.701222 7.351366 1.374866 8.053101 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850356 1.474339 9.307500 9.221426 25 C 4.971999 4.410589 7.279362 5.656801 5.155034 26 C 9.167886 9.211534 2.517488 10.536938 10.579184 27 C 8.153788 7.632924 2.490905 9.461278 9.008475 28 C 10.364838 10.207636 3.789930 11.727262 11.589190 29 C 9.476048 8.802724 3.773090 10.767142 10.168924 30 C 10.511092 10.032147 4.287210 11.839925 11.410744 31 C 11.858176 11.251403 5.718908 13.173083 12.621021 32 H 2.750475 3.871103 4.322418 3.982830 4.839310 33 H 4.150611 4.513113 3.650917 5.485966 5.770790 34 H 2.900063 4.132129 4.823933 4.176736 5.126414 35 H 4.571720 3.870867 4.128506 5.593720 5.021165 36 H 3.373491 3.036143 5.372132 4.159169 3.877716 37 H 4.551155 4.660707 4.313691 5.515869 5.606084 38 H 4.047305 2.925770 4.969528 5.108155 4.250590 39 H 3.356723 1.083086 6.671859 3.874033 2.149662 40 H 2.155551 3.873924 8.684753 1.082992 3.416323 41 H 3.846009 2.168203 8.978189 3.405497 1.083817 42 H 3.748996 4.831327 7.131284 4.441380 5.401911 43 H 7.622843 8.392989 2.219316 8.962908 9.643480 44 H 5.862598 4.970523 7.982511 6.447430 5.625532 45 H 9.291746 9.602745 2.749723 10.662271 10.943902 46 H 7.394435 6.676410 2.679860 8.657722 8.040743 47 H 11.294661 11.236334 4.664060 12.665489 12.616457 48 H 9.813437 8.882867 4.639856 11.050967 10.217135 21 22 23 24 25 21 C 0.000000 22 C 6.939871 0.000000 23 C 5.126488 8.897539 0.000000 24 C 7.829242 2.544865 9.850680 0.000000 25 C 2.098493 7.726476 5.711967 7.948399 0.000000 26 C 8.877198 3.035533 11.155167 1.407115 9.067921 27 C 7.977360 3.786964 9.813499 1.406565 7.738811 28 C 9.904019 4.421827 12.262284 2.431996 9.878269 29 C 9.103232 4.971238 11.050374 2.432367 8.668882 30 C 10.013355 5.234326 12.222440 2.813037 9.702593 31 C 11.233157 6.642328 13.495430 4.244750 10.769664 32 H 4.989169 4.227658 4.857713 5.705385 6.083888 33 H 3.206484 3.878612 6.150666 4.666771 3.883868 34 H 2.655749 4.670640 5.116852 6.078341 4.152483 35 H 6.452472 4.889330 5.753963 4.937972 6.579964 36 H 6.207439 5.794686 4.346028 6.429292 6.650975 37 H 7.053861 4.629773 5.959655 5.384814 7.646225 38 H 3.704293 5.724644 5.156100 5.649575 3.172738 39 H 4.723204 7.343030 3.376873 7.483345 4.339567 40 H 5.104222 8.546818 2.165152 10.016714 6.404859 41 H 5.822748 9.490291 2.146821 9.898803 5.619297 42 H 1.080736 7.009621 5.209691 8.222030 3.157344 43 H 7.687286 1.079842 9.870384 2.952234 8.541917 44 H 3.143247 8.543544 6.314239 8.509151 1.081153 45 H 9.040817 2.737799 11.398047 2.167582 9.458926 46 H 7.373363 4.053389 8.911938 2.150086 7.029099 47 H 10.757132 5.080139 13.251012 3.414197 10.791274 48 H 9.418668 5.912398 11.202710 3.414756 8.755779 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794211 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728344 2.459427 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541877 8.419835 33 H 5.751440 4.969849 6.850349 6.206451 7.053711 34 H 7.111140 6.530314 8.327087 7.835521 8.654853 35 H 6.278480 4.732850 7.223825 5.923407 7.078352 36 H 7.726446 6.404364 8.791228 7.649917 8.764956 37 H 6.548062 5.585562 7.652554 6.843477 7.788465 38 H 6.978006 5.294902 7.828807 6.367329 7.569205 39 H 8.874048 7.086673 9.762552 8.163988 9.453071 40 H 11.187050 10.279570 12.426379 11.612952 12.629384 41 H 11.281853 9.556429 12.219918 10.639986 11.934484 42 H 9.202221 8.531771 10.309920 9.714345 10.550352 43 H 2.925390 4.330673 4.264608 5.333172 5.312876 44 H 9.625777 8.149263 10.322740 8.955511 10.020553 45 H 1.084447 3.408720 2.132062 3.878704 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.370998 3.258472 0.000000 34 H 10.015315 2.626678 1.778357 0.000000 35 H 8.323589 3.063800 4.285342 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551945 1.775492 37 H 9.102872 2.479091 4.868257 4.902488 1.773788 38 H 8.734747 4.050846 2.617917 3.475171 3.509056 39 H 10.603457 4.332201 4.555523 4.593098 3.573700 40 H 13.989385 4.506354 6.160430 4.656749 6.460752 41 H 13.082483 5.818780 6.625668 6.125803 5.584104 42 H 11.816761 4.953043 3.588877 2.556543 6.884704 43 H 6.650396 5.160836 4.728043 5.461422 5.941636 44 H 10.988793 7.016917 4.780256 5.205038 7.180226 45 H 4.589534 6.864848 5.947494 7.128802 6.743568 46 H 4.604687 5.593548 4.493812 6.030762 3.873492 47 H 2.681454 8.978771 7.732662 9.162525 8.243668 48 H 2.681888 8.068776 6.699149 8.357999 6.136576 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195155 4.736509 2.437528 0.000000 40 H 4.958320 6.157152 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381971 4.737895 43 H 6.825423 5.583467 6.725472 8.406028 9.388530 44 H 7.341774 8.396519 3.699605 4.735678 7.230589 45 H 8.036344 6.761529 7.502159 9.376746 11.223366 46 H 5.574392 4.970663 4.392929 6.073585 9.528905 47 H 9.776814 8.567566 8.855652 10.818041 13.326396 48 H 7.894944 7.254244 6.452419 8.137911 11.955070 41 42 43 44 45 41 H 0.000000 42 H 6.270887 0.000000 43 H 10.536961 7.685628 0.000000 44 H 5.904993 4.173174 9.360455 0.000000 45 H 11.717495 9.243564 2.261377 10.099021 0.000000 46 H 8.541907 7.991310 4.803786 7.415968 4.302299 47 H 13.269030 11.115773 4.711870 11.241887 2.453858 48 H 10.584804 10.119120 6.354714 8.923452 4.963199 46 47 48 46 H 0.000000 47 H 4.961738 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376383126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3352 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3163 596. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 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 0.000000523 -0.000002416 -0.000001887 2 9 0.000000304 -0.000002391 -0.000000532 3 9 -0.000000110 0.000000569 -0.000000103 4 8 -0.000000180 0.000001248 0.000000468 5 7 0.000000080 -0.000000998 0.000002680 6 7 0.000000048 0.000000135 -0.000001130 7 7 -0.000000718 -0.000000134 0.000003057 8 7 -0.000000399 -0.000001107 0.000004529 9 7 -0.000000453 0.000002895 0.000000009 10 6 -0.000000002 -0.000000041 0.000000316 11 6 0.000000183 -0.000000316 -0.000001449 12 6 0.000000136 -0.000001107 0.000001184 13 6 -0.000000055 0.000000119 -0.000000266 14 6 0.000000214 0.000000812 -0.000002634 15 6 0.000000518 -0.000001215 -0.000001617 16 6 0.000000112 -0.000001093 -0.000000248 17 6 -0.000000301 0.000001414 0.000000325 18 6 0.000000198 -0.000000799 -0.000001254 19 6 0.000000116 -0.000000919 -0.000000348 20 6 -0.000000288 0.000001570 0.000000363 21 6 -0.000000191 -0.000002107 0.000003272 22 6 0.000000551 -0.000002452 -0.000001699 23 6 0.000000135 0.000000475 -0.000000163 24 6 0.000000133 -0.000000011 -0.000001118 25 6 -0.000000461 0.000000193 0.000004947 26 6 0.000000407 -0.000000684 -0.000001233 27 6 -0.000000175 0.000001472 -0.000000766 28 6 0.000000035 -0.000000006 -0.000000892 29 6 -0.000000296 0.000002162 -0.000000293 30 6 -0.000000110 0.000001510 -0.000000546 31 6 -0.000000128 0.000002329 -0.000000405 32 1 0.000000471 -0.000001313 -0.000001859 33 1 -0.000000012 -0.000001299 0.000001285 34 1 0.000000212 -0.000002374 0.000000778 35 1 0.000000018 0.000001831 -0.000002155 36 1 0.000000132 0.000001228 -0.000002561 37 1 0.000000339 0.000000592 -0.000003596 38 1 -0.000000341 0.000001304 0.000001633 39 1 -0.000000349 0.000002320 0.000000630 40 1 0.000000324 -0.000001854 -0.000000603 41 1 -0.000000436 0.000002633 0.000000525 42 1 -0.000000085 -0.000002947 0.000003210 43 1 0.000000669 -0.000003014 -0.000001968 44 1 -0.000000774 0.000000830 0.000005386 45 1 0.000000416 -0.000001831 -0.000001644 46 1 -0.000000183 0.000001945 -0.000000439 47 1 0.000000225 -0.000000474 -0.000001165 48 1 -0.000000453 0.000003318 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005386 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000067 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= 2.59D-11 DEPred=-2.78D-11 R=-9.31D-01 Trust test=-9.31D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-7.70978658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.50163 0.49837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 0.00000 2.65566 R50 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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 0.000029 0.000004 NO Predicted change in Energy=-2.336705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785102 2.573013 2 9 0 -3.575943 -1.125951 1.748583 3 9 0 -7.051387 -1.125027 -1.411083 4 8 0 -0.882149 0.266438 -1.285302 5 7 0 -2.115589 2.064144 0.705496 6 7 0 1.549895 -1.023392 0.242607 7 7 0 -1.794344 2.768366 -0.416003 8 7 0 -3.442150 3.817350 0.726054 9 7 0 8.661456 1.011311 -1.651981 10 6 0 -1.571929 -0.220248 -0.149369 11 6 0 -0.893978 -1.578997 0.258530 12 6 0 -1.436424 0.809747 1.008312 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817067 -2.549937 -0.934184 15 6 0 0.478253 -1.405637 0.870543 16 6 0 -3.986880 -0.904011 0.469164 17 6 0 -3.548266 -0.266487 -1.777161 18 6 0 2.663828 -0.995033 1.065035 19 6 0 -5.327198 -1.132321 0.191434 20 6 0 -4.886036 -0.481842 -2.108331 21 6 0 -3.098636 2.706283 1.366351 22 6 0 2.423530 -1.376953 2.363747 23 6 0 -5.753536 -0.911338 -1.112613 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620981 3.804829 -0.356645 26 6 0 5.141465 -0.594446 1.261485 27 6 0 4.024923 -0.131232 -0.833879 28 6 0 6.350351 -0.188766 0.714247 29 6 0 5.229249 0.276385 -1.392264 30 6 0 6.403534 0.251204 -0.620687 31 6 0 7.648662 0.670279 -1.189752 32 1 0 -1.535274 -2.019416 1.026509 33 1 0 -0.376972 1.023144 1.163577 34 1 0 -1.864325 0.423986 1.932566 35 1 0 -0.165979 -2.147809 -1.711267 36 1 0 -1.809389 -2.719934 -1.358774 37 1 0 -0.415363 -3.512144 -0.605499 38 1 0 -1.066909 1.224723 -1.353731 39 1 0 -2.850961 0.060748 -2.538580 40 1 0 -6.007418 -1.468682 0.964113 41 1 0 -5.253122 -0.322709 -3.115596 42 1 0 -3.519730 2.338875 2.291382 43 1 0 3.112713 -1.438323 3.192793 44 1 0 -2.623619 4.572573 -1.117863 45 1 0 5.124518 -0.935488 2.290771 46 1 0 3.117001 -0.112143 -1.424301 47 1 0 7.255031 -0.211795 1.311687 48 1 0 5.267177 0.615133 -2.421826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463824 0.000000 3 F 8.794691 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155650 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148494 4.814865 7 N 6.016605 4.798462 6.617038 2.801326 1.362676 8 N 7.243452 5.049722 6.482363 4.817482 2.198617 9 N 9.385264 12.879660 15.859237 9.579650 11.082005 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743189 2.978670 6.412849 2.421378 1.458244 13 C 5.064395 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267598 1.361999 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686005 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698409 21 C 6.043804 3.880714 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190742 5.932499 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226918 6.624418 25 C 7.160304 5.445781 6.711469 4.050451 2.100844 26 C 4.724800 8.747169 12.493589 6.596300 7.748681 27 C 4.999352 8.088988 11.135772 4.943812 6.700390 28 C 6.102536 10.023945 13.601477 7.517610 8.760583 29 C 6.319481 9.453193 12.360353 6.112342 7.844955 30 C 6.795677 10.348911 13.548196 7.315950 8.810276 31 C 8.223335 11.741040 14.810927 8.540899 10.043676 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341913 3.897981 7.469360 2.612435 2.077573 34 H 3.490570 2.316418 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219423 37 H 3.803960 4.607046 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507537 6.178953 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238468 6.766762 44 H 8.093218 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719419 12.727620 7.093164 7.995626 46 H 4.932211 7.475995 10.218719 4.019434 6.054111 47 H 6.799630 10.878261 14.591815 8.554927 9.662085 48 H 7.142311 9.930985 12.481858 6.263185 8.147699 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674204 12.650145 0.000000 10 C 3.247226 3.008717 4.535006 10.416177 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444375 1.555467 13 C 4.697322 3.474569 4.468205 11.870332 1.542534 14 C 3.052489 5.432120 7.084475 10.150868 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759618 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277041 2.560811 18 C 1.384932 6.019298 7.781831 6.883250 4.474003 19 C 6.878146 5.297678 5.323388 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637166 3.858662 21 C 6.064827 2.209483 1.327574 12.258997 3.632192 22 C 2.321093 6.534611 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552645 4.346410 24 C 2.463842 6.714886 8.607156 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695085 4.164699 26 C 3.757855 7.888467 9.665872 4.843251 6.870239 27 C 2.842628 6.515071 8.589637 4.844805 5.639258 28 C 4.895244 8.738315 10.580273 3.518583 7.969275 29 C 4.230823 7.516243 9.603065 3.519604 6.931627 30 C 5.091923 8.578065 10.557869 2.596063 8.003275 31 C 6.489617 9.704175 11.686765 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957923 2.747693 4.170651 9.466820 2.167435 34 H 4.075263 3.319155 3.931936 11.134900 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089923 5.568706 7.053261 11.119656 2.787020 37 H 3.282592 6.432908 8.040892 10.195362 3.518846 38 H 3.801314 1.947134 4.085216 9.735275 1.947685 39 H 5.317697 3.599024 5.011925 11.585567 2.724557 40 H 7.604725 6.132478 5.880425 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054795 4.728656 42 H 6.418989 3.239036 2.154567 12.872211 4.037363 43 H 3.364248 7.402625 8.756320 7.762802 5.882145 44 H 7.112238 2.106055 2.154156 11.845707 5.001516 45 H 4.120755 8.301555 9.920968 5.643160 7.162978 46 H 2.462677 5.782328 7.942758 5.661710 4.860371 47 H 5.860904 9.682844 11.445814 3.501049 8.947066 48 H 4.858205 7.650151 9.798761 3.502963 7.255018 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770085 2.452465 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591964 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196921 6.730860 8.383477 6.644472 4.749359 27 C 5.242611 5.839984 7.099698 5.413415 4.136186 28 C 7.390583 7.856040 9.488038 7.724269 5.998895 29 C 6.607683 7.104817 8.370363 6.689983 5.524623 30 C 7.574717 8.026864 9.489835 7.751241 6.330706 31 C 8.951730 9.348247 10.790283 9.061108 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524530 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384857 6.909161 8.651808 6.950482 4.881174 46 H 4.590374 5.244156 6.256786 4.654025 3.728596 47 H 8.329750 8.756539 10.470764 8.698828 6.895259 48 H 7.068122 7.532728 8.616776 7.017747 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221419 25 C 4.972003 4.410594 7.279358 5.656806 5.155040 26 C 9.167894 9.211533 2.517488 10.536945 10.579183 27 C 8.153778 7.632906 2.490905 9.461268 9.008460 28 C 10.364844 10.207633 3.789930 11.727266 11.589186 29 C 9.476037 8.802705 3.773090 10.767131 10.168906 30 C 10.511089 10.032136 4.287209 11.839921 11.410733 31 C 11.858172 11.251390 5.718907 13.173078 12.621008 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969521 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131287 4.441387 5.401917 43 H 7.622852 8.392990 2.219315 8.962918 9.643483 44 H 5.862602 4.970528 7.982504 6.447434 5.625538 45 H 9.291761 9.602750 2.749722 10.662284 10.943906 46 H 7.394417 6.676385 2.679860 8.657705 8.040720 47 H 11.294671 11.236334 4.664059 12.665497 12.616456 48 H 9.813419 8.882842 4.639856 11.050950 10.217112 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126494 8.897544 0.000000 24 C 7.829237 2.544865 9.850677 0.000000 25 C 2.098493 7.726479 5.711972 7.948387 0.000000 26 C 8.877222 3.035533 11.155169 1.407115 9.067939 27 C 7.977317 3.786963 9.813486 1.406565 7.738757 28 C 9.904035 4.421827 12.262284 2.431996 9.878279 29 C 9.103187 4.971237 11.050360 2.432367 8.668825 30 C 10.013339 5.234326 12.222432 2.813037 9.702568 31 C 11.233138 6.642327 13.495421 4.244750 10.769635 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878618 6.150667 4.666770 3.883867 34 H 2.655749 4.670653 5.116851 6.078345 4.152483 35 H 6.452474 4.889326 5.753958 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384819 7.646226 38 H 3.704292 5.724642 5.156100 5.649564 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339571 40 H 5.104227 8.546828 2.165152 10.016716 6.404864 41 H 5.822753 9.490291 2.146821 9.898794 5.619303 42 H 1.080737 7.009633 5.209698 8.222028 3.157344 43 H 7.687296 1.079842 9.870391 2.952233 8.541920 44 H 3.143247 8.543546 6.314245 8.509137 1.081153 45 H 9.040869 2.737800 11.398055 2.167582 9.458973 46 H 7.373290 4.053387 8.911919 2.150086 7.029011 47 H 10.757165 5.080140 13.251016 3.414197 10.791303 48 H 9.418600 5.912397 11.202690 3.414756 8.755693 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541879 8.419836 33 H 5.751463 4.969818 6.850364 6.206422 7.053704 34 H 7.111163 6.530293 8.327105 7.835501 8.654851 35 H 6.278467 4.732869 7.223816 5.923425 7.078356 36 H 7.726436 6.404380 8.791221 7.649933 8.764960 37 H 6.548047 5.585594 7.652545 6.843508 7.788476 38 H 6.978011 5.294866 7.828807 6.367294 7.569188 39 H 8.874043 7.086652 9.762545 8.163965 9.453055 40 H 11.187059 10.279562 12.426386 11.612943 12.629383 41 H 11.281849 9.556412 12.219911 10.639967 11.934470 42 H 9.202247 8.531733 10.309938 9.714306 10.550340 43 H 2.925391 4.330670 4.264608 5.333169 5.312874 44 H 9.625794 8.149204 10.322747 8.955448 10.020524 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370989 3.258469 0.000000 34 H 10.015311 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285346 4.772424 0.000000 36 H 10.048723 2.501088 4.735473 4.551942 1.775492 37 H 9.102885 2.479090 4.868258 4.902487 1.773788 38 H 8.734728 4.050846 2.617917 3.475170 3.509057 39 H 10.603441 4.332202 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160431 4.656749 6.460749 41 H 13.082467 5.818784 6.625669 6.125802 5.584099 42 H 11.816746 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728048 5.461436 5.941633 44 H 10.988758 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864844 5.947536 7.128843 6.743544 46 H 4.604688 5.593552 4.493755 6.030722 3.873532 47 H 2.681454 8.978769 7.732689 9.162553 8.243652 48 H 2.681888 8.068780 6.699104 8.357966 6.136606 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583465 6.725470 8.406025 9.388542 44 H 7.341775 8.396520 3.699605 4.735682 7.230594 45 H 8.036323 6.761495 7.502178 9.376747 11.223382 46 H 5.574422 4.970718 4.392869 6.073556 9.528890 47 H 9.776801 8.567547 8.855661 10.818037 13.326407 48 H 7.894969 7.254290 6.452369 8.137883 11.955056 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685641 0.000000 44 H 5.905000 4.173174 9.360456 0.000000 45 H 11.717496 9.243618 2.261381 10.099067 0.000000 46 H 8.541885 7.991245 4.803783 7.415874 4.302299 47 H 13.269026 11.115809 4.711871 11.241913 2.453859 48 H 10.584780 10.119059 6.354711 8.923357 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376879283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000568 -0.000002685 -0.000001930 2 9 0.000000374 -0.000002353 -0.000000677 3 9 -0.000000082 0.000000567 -0.000000110 4 8 -0.000000224 0.000001257 0.000000507 5 7 -0.000000343 -0.000000946 0.000002712 6 7 0.000000175 -0.000000080 -0.000001224 7 7 -0.000000364 0.000000232 0.000003232 8 7 -0.000000453 -0.000001377 0.000004875 9 7 -0.000000376 0.000002906 -0.000000054 10 6 -0.000000016 -0.000000064 0.000000037 11 6 0.000000247 -0.000000434 -0.000001486 12 6 0.000000048 -0.000001333 0.000001189 13 6 -0.000000058 0.000000091 0.000000067 14 6 0.000000199 0.000000886 -0.000002538 15 6 0.000000299 -0.000000880 -0.000001453 16 6 0.000000223 -0.000001051 -0.000000226 17 6 -0.000000189 0.000001435 0.000000337 18 6 0.000000310 -0.000000777 -0.000001402 19 6 0.000000199 -0.000000925 -0.000000338 20 6 -0.000000244 0.000001617 0.000000239 21 6 -0.000000195 -0.000001883 0.000003480 22 6 0.000000498 -0.000002242 -0.000001717 23 6 -0.000000080 0.000000408 -0.000000033 24 6 0.000000159 -0.000000027 -0.000001054 25 6 -0.000000479 -0.000000008 0.000004468 26 6 0.000000191 -0.000000692 -0.000001273 27 6 -0.000000116 0.000001399 -0.000000597 28 6 0.000000095 0.000000060 -0.000000988 29 6 -0.000000236 0.000002170 -0.000000355 30 6 -0.000000134 0.000001517 -0.000000586 31 6 -0.000000262 0.000002284 -0.000000270 32 1 0.000000396 -0.000001321 -0.000001843 33 1 0.000000034 -0.000001311 0.000001254 34 1 0.000000204 -0.000002343 0.000000823 35 1 0.000000020 0.000001801 -0.000002173 36 1 0.000000162 0.000001210 -0.000002561 37 1 0.000000366 0.000000589 -0.000003617 38 1 -0.000000366 0.000001297 0.000001577 39 1 -0.000000379 0.000002341 0.000000566 40 1 0.000000320 -0.000001848 -0.000000625 41 1 -0.000000419 0.000002643 0.000000494 42 1 0.000000039 -0.000002917 0.000003048 43 1 0.000000645 -0.000003035 -0.000001885 44 1 -0.000000781 0.000000861 0.000005379 45 1 0.000000444 -0.000001790 -0.000001651 46 1 -0.000000201 0.000001927 -0.000000471 47 1 0.000000224 -0.000000459 -0.000001152 48 1 -0.000000440 0.000003283 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005379 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000023 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= -2.36D-11 DEPred=-2.34D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.00427610D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 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=-3.048628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785100 2.573007 2 9 0 -3.575939 -1.125957 1.748580 3 9 0 -7.051388 -1.125026 -1.411081 4 8 0 -0.882152 0.266446 -1.285303 5 7 0 -2.115592 2.064143 0.705503 6 7 0 1.549897 -1.023391 0.242603 7 7 0 -1.794350 2.768371 -0.415993 8 7 0 -3.442159 3.817344 0.726069 9 7 0 8.661464 1.011294 -1.651981 10 6 0 -1.571930 -0.220244 -0.149371 11 6 0 -0.893977 -1.578995 0.258523 12 6 0 -1.436424 0.809747 1.008313 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817064 -2.549929 -0.934195 15 6 0 0.478254 -1.405635 0.870538 16 6 0 -3.986879 -0.904012 0.469162 17 6 0 -3.548269 -0.266480 -1.777160 18 6 0 2.663828 -0.995031 1.065032 19 6 0 -5.327196 -1.132323 0.191434 20 6 0 -4.886039 -0.481836 -2.108329 21 6 0 -3.098641 2.706276 1.366362 22 6 0 2.423528 -1.376950 2.363744 23 6 0 -5.753537 -0.911337 -1.112612 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620991 3.804830 -0.356631 26 6 0 5.141459 -0.594415 1.261496 27 6 0 4.024933 -0.131266 -0.833891 28 6 0 6.350347 -0.188740 0.714258 29 6 0 5.229261 0.276347 -1.392275 30 6 0 6.403539 0.251195 -0.620687 31 6 0 7.648669 0.670266 -1.189751 32 1 0 -1.535273 -2.019417 1.026500 33 1 0 -0.376972 1.023144 1.163577 34 1 0 -1.864323 0.423981 1.932567 35 1 0 -0.165977 -2.147798 -1.711276 36 1 0 -1.809385 -2.719926 -1.358787 37 1 0 -0.415359 -3.512137 -0.605514 38 1 0 -1.066913 1.224732 -1.353729 39 1 0 -2.850966 0.060758 -2.538579 40 1 0 -6.007415 -1.468688 0.964113 41 1 0 -5.253127 -0.322700 -3.115594 42 1 0 -3.519733 2.338864 2.291392 43 1 0 3.112710 -1.438323 3.192791 44 1 0 -2.623632 4.572577 -1.117847 45 1 0 5.124506 -0.935427 2.290791 46 1 0 3.117017 -0.112201 -1.424322 47 1 0 7.255022 -0.211744 1.311708 48 1 0 5.267196 0.615067 -2.421847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463816 0.000000 3 F 8.794686 4.697042 0.000000 4 O 4.668649 4.289490 6.325464 0.000000 5 N 5.155644 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148498 4.814869 7 N 6.016601 4.798460 6.617038 2.801327 1.362676 8 N 7.243445 5.049718 6.482358 4.817482 2.198617 9 N 9.385265 12.879662 15.859244 9.579659 11.082020 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743183 2.978669 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048641 4.335278 16 C 5.267592 1.361998 3.602135 3.753326 3.516748 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278461 10.026637 4.437271 5.686006 19 C 6.570205 2.343426 2.353921 4.888326 4.560270 20 C 7.450213 4.123955 2.364019 4.155528 4.698408 21 C 6.043797 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036144 10.202294 5.190743 5.932495 23 C 7.535923 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657019 11.188023 5.226924 6.624423 25 C 7.160299 5.445778 6.711466 4.050451 2.100844 26 C 4.724799 8.747161 12.493588 6.596299 7.748668 27 C 4.999353 8.088994 11.135780 4.943827 6.700419 28 C 6.102536 10.023939 13.601478 7.517611 8.760576 29 C 6.319482 9.453199 12.360362 6.112357 7.844983 30 C 6.795677 10.348911 13.548201 7.315958 8.810287 31 C 8.223336 11.741041 14.810933 8.540908 10.043689 32 H 2.778626 2.341792 6.096660 3.316048 4.137061 33 H 3.341909 3.897981 7.469359 2.612434 2.077573 34 H 3.490561 2.316417 6.362786 3.368110 2.063723 35 H 4.398460 4.964132 6.967429 2.554004 5.232807 36 H 4.789702 3.913716 5.479510 3.127872 5.219423 37 H 3.803964 4.607047 7.098177 3.867519 5.975321 38 H 5.274529 4.630904 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964477 2.577775 2.617161 5.859939 5.262514 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950923 3.507533 6.178950 4.903519 2.135913 43 H 2.456337 6.849916 11.162557 6.238469 6.766758 44 H 8.093214 6.449541 7.221751 4.647963 3.142443 45 H 4.454132 8.719406 12.727615 7.093158 7.995598 46 H 4.932211 7.476006 10.218730 4.019459 6.054158 47 H 6.799630 10.878252 14.591814 8.554924 9.662069 48 H 7.142311 9.930994 12.481870 6.263205 8.147742 6 7 8 9 10 6 N 0.000000 7 N 5.098549 0.000000 8 N 6.970444 2.262725 0.000000 9 N 7.635691 10.674223 12.650168 0.000000 10 C 3.247228 3.008717 4.535005 10.416183 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572323 12 C 3.586757 2.448054 3.626055 10.444383 1.555467 13 C 4.697324 3.474568 4.468202 11.870338 1.542534 14 C 3.052487 5.432121 7.084474 10.150863 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759614 12.967198 2.584976 17 C 5.535671 3.760230 4.791141 12.277050 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474004 19 C 6.878146 5.297677 5.323383 14.271506 3.879441 20 C 6.873241 4.794412 5.348042 13.637175 3.858662 21 C 6.064830 2.209483 1.327574 12.259014 3.632192 22 C 2.321093 6.534609 8.004309 7.793689 4.859774 23 C 7.428951 5.449833 5.575270 14.552652 4.346410 24 C 2.463842 6.714893 8.607163 5.409099 5.579329 25 C 6.408363 1.327067 1.358938 11.695109 4.164698 26 C 3.757856 7.888457 9.665858 4.843251 6.870236 27 C 2.842627 6.515105 8.589672 4.844805 5.639269 28 C 4.895245 8.738310 10.580266 3.518583 7.969273 29 C 4.230823 7.516278 9.603102 3.519604 6.931638 30 C 5.091923 8.578080 10.557885 2.596063 8.003280 31 C 6.489617 9.704193 11.686785 1.164350 9.321740 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957926 2.747693 4.170652 9.466828 2.167434 34 H 4.075263 3.319155 3.931936 11.134905 2.198860 35 H 2.833047 5.338359 7.228896 9.375878 2.851616 36 H 4.089921 5.568706 7.053260 11.119652 2.787020 37 H 3.282588 6.432909 8.040891 10.195353 3.518846 38 H 3.801319 1.947136 4.085216 9.735288 1.947684 39 H 5.317701 3.599024 5.011923 11.585578 2.724557 40 H 7.604724 6.132477 5.880420 15.105306 4.740463 41 H 7.619028 5.367094 5.931100 14.054805 4.728656 42 H 6.418991 3.239036 2.154567 12.872226 4.037362 43 H 3.364248 7.402623 8.756316 7.762803 5.882144 44 H 7.112245 2.106055 2.154156 11.845735 5.001516 45 H 4.120757 8.301528 9.920935 5.643160 7.162969 46 H 2.462675 5.782383 7.942814 5.661710 4.860390 47 H 5.860905 9.682829 11.445795 3.501050 8.947061 48 H 4.858204 7.650202 9.798817 3.502963 7.255034 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205053 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638757 6.242206 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591966 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196922 6.730849 8.383474 6.644478 4.749359 27 C 5.242610 5.840004 7.099708 5.413402 4.136185 28 C 7.390584 7.856033 9.488037 7.724273 5.998895 29 C 6.607682 7.104837 8.370373 6.689971 5.524623 30 C 7.574717 8.026870 9.489840 7.751238 6.330706 31 C 8.951730 9.348255 10.790289 9.061104 7.743966 32 H 1.093170 2.830948 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175690 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677838 4.985588 40 H 5.163068 5.107560 3.433475 5.631376 6.486650 41 H 5.653771 5.732039 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658975 43 H 4.968225 5.524526 7.246708 5.806101 3.512021 44 H 6.536661 4.482065 5.098837 7.350341 7.022421 45 H 6.384859 6.909138 8.651801 6.950497 4.881176 46 H 4.590373 5.244190 6.256801 4.654002 3.728595 47 H 8.329751 8.756525 10.470761 8.698837 6.895259 48 H 7.068121 7.532756 8.616790 7.017729 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349848 6.855401 4.591488 5.043048 22 C 6.701226 7.351366 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850353 1.474339 9.307500 9.221423 25 C 4.972000 4.410591 7.279361 5.656802 5.155037 26 C 9.167890 9.211533 2.517488 10.536941 10.579183 27 C 8.153785 7.632917 2.490905 9.461275 9.008469 28 C 10.364841 10.207635 3.789930 11.727264 11.589188 29 C 9.476045 8.802717 3.773090 10.767138 10.168917 30 C 10.511092 10.032143 4.287210 11.839924 11.410740 31 C 11.858175 11.251398 5.718908 13.173082 12.621016 32 H 2.750477 3.871105 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823937 4.176735 5.126414 35 H 4.571718 3.870865 4.128505 5.593718 5.021162 36 H 3.373488 3.036141 5.372132 4.159166 3.877713 37 H 4.551154 4.660705 4.313692 5.515867 5.606082 38 H 4.047306 2.925770 4.969525 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748999 4.831330 7.131286 4.441383 5.401915 43 H 7.622848 8.392989 2.219315 8.962912 9.643481 44 H 5.862599 4.970525 7.982509 6.447431 5.625534 45 H 9.291752 9.602746 2.749722 10.662276 10.943903 46 H 7.394429 6.676401 2.679860 8.657716 8.040734 47 H 11.294665 11.236334 4.664060 12.665492 12.616457 48 H 9.813431 8.882857 4.639856 11.050961 10.217126 21 22 23 24 25 21 C 0.000000 22 C 6.939875 0.000000 23 C 5.126491 8.897541 0.000000 24 C 7.829242 2.544865 9.850679 0.000000 25 C 2.098493 7.726477 5.711968 7.948396 0.000000 26 C 8.877208 3.035533 11.155168 1.407115 9.067928 27 C 7.977347 3.786964 9.813494 1.406565 7.738794 28 C 9.904026 4.421827 12.262284 2.431996 9.878275 29 C 9.103218 4.971238 11.050369 2.432367 8.668864 30 C 10.013352 5.234326 12.222437 2.813037 9.702587 31 C 11.233153 6.642328 13.495427 4.244750 10.769656 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206483 3.878615 6.150667 4.666772 3.883868 34 H 2.655749 4.670646 5.116852 6.078344 4.152483 35 H 6.452473 4.889328 5.753961 4.937972 6.579965 36 H 6.207438 5.794685 4.346025 6.429292 6.650975 37 H 7.053861 4.629773 5.959652 5.384816 7.646225 38 H 3.704293 5.724643 5.156100 5.649571 3.172739 39 H 4.723206 7.343028 3.376873 7.483341 4.339570 40 H 5.104223 8.546823 2.165152 10.016716 6.404860 41 H 5.822752 9.490291 2.146821 9.898799 5.619300 42 H 1.080736 7.009626 5.209695 8.222031 3.157344 43 H 7.687290 1.079842 9.870387 2.952234 8.541919 44 H 3.143247 8.543545 6.314241 8.509147 1.081153 45 H 9.040836 2.737799 11.398050 2.167582 9.458943 46 H 7.373339 4.053388 8.911931 2.150086 7.029071 47 H 10.757145 5.080140 13.251014 3.414197 10.791286 48 H 9.418646 5.912398 11.202703 3.414756 8.755752 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751450 4.969840 6.850356 6.206443 7.053711 34 H 7.111150 6.530308 8.327095 7.835516 8.654854 35 H 6.278475 4.732856 7.223822 5.923413 7.078353 36 H 7.726443 6.404369 8.791226 7.649922 8.764957 37 H 6.548057 5.585574 7.652551 6.843488 7.788470 38 H 6.978007 5.294890 7.828807 6.367317 7.569199 39 H 8.874045 7.086665 9.762549 8.163979 9.453064 40 H 11.187054 10.279568 12.426382 11.612949 12.629385 41 H 11.281851 9.556423 12.219915 10.639978 11.934478 42 H 9.202231 8.531759 10.309928 9.714333 10.550350 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625784 8.149245 10.322744 8.955492 10.020545 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258471 0.000000 34 H 10.015316 2.626676 1.778357 0.000000 35 H 8.323591 3.063800 4.285344 4.772423 0.000000 36 H 10.048720 2.501088 4.735473 4.551943 1.775492 37 H 9.102877 2.479090 4.868258 4.902487 1.773788 38 H 8.734741 4.050846 2.617916 3.475170 3.509057 39 H 10.603451 4.332201 4.555523 4.593098 3.573698 40 H 13.989385 4.506357 6.160430 4.656749 6.460751 41 H 13.082477 5.818782 6.625669 6.125802 5.584101 42 H 11.816758 4.953044 3.588876 2.556543 6.884705 43 H 6.650395 5.160836 4.728045 5.461428 5.941635 44 H 10.988784 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864846 5.947510 7.128818 6.743559 46 H 4.604688 5.593550 4.493794 6.030750 3.873506 47 H 2.681454 8.978770 7.732673 9.162536 8.243662 48 H 2.681888 8.068778 6.699136 8.357989 6.136586 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195153 4.736507 2.437529 0.000000 40 H 4.958318 6.157151 6.085676 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381973 4.737898 43 H 6.825422 5.583466 6.725471 8.406026 9.388536 44 H 7.341775 8.396520 3.699606 4.735681 7.230590 45 H 8.036336 6.761517 7.502165 9.376745 11.223373 46 H 5.574403 4.970683 4.392908 6.073574 9.528900 47 H 9.776809 8.567559 8.855655 10.818038 13.326401 48 H 7.894952 7.254261 6.452403 8.137900 11.955066 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685633 0.000000 44 H 5.904996 4.173174 9.360456 0.000000 45 H 11.717495 9.243584 2.261378 10.099038 0.000000 46 H 8.541898 7.991289 4.803785 7.415937 4.302299 47 H 13.269028 11.115787 4.711870 11.241898 2.453859 48 H 10.584795 10.119101 6.354713 8.923422 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691313 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375933816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1351 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2898 1270. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000577 -0.000002596 -0.000001901 2 9 0.000000367 -0.000002386 -0.000000521 3 9 -0.000000058 0.000000573 -0.000000095 4 8 -0.000000215 0.000001244 0.000000496 5 7 0.000000016 -0.000001189 0.000002641 6 7 0.000000106 -0.000000007 -0.000001168 7 7 -0.000000569 0.000000108 0.000003273 8 7 -0.000000360 -0.000001131 0.000004511 9 7 -0.000000414 0.000002904 -0.000000026 10 6 0.000000022 -0.000000051 0.000000207 11 6 0.000000212 -0.000000364 -0.000001450 12 6 0.000000063 -0.000001220 0.000001161 13 6 0.000000003 0.000000114 -0.000000084 14 6 0.000000203 0.000000862 -0.000002559 15 6 0.000000395 -0.000000982 -0.000001576 16 6 0.000000112 -0.000001066 -0.000000316 17 6 -0.000000300 0.000001421 0.000000286 18 6 0.000000225 -0.000000818 -0.000001308 19 6 0.000000116 -0.000000921 -0.000000386 20 6 -0.000000268 0.000001584 0.000000341 21 6 -0.000000178 -0.000001904 0.000003334 22 6 0.000000531 -0.000002302 -0.000001723 23 6 0.000000043 0.000000447 -0.000000105 24 6 0.000000115 -0.000000022 -0.000001119 25 6 -0.000000622 0.000000117 0.000004776 26 6 0.000000332 -0.000000683 -0.000001267 27 6 -0.000000145 0.000001438 -0.000000661 28 6 0.000000099 0.000000028 -0.000000951 29 6 -0.000000295 0.000002170 -0.000000335 30 6 -0.000000138 0.000001493 -0.000000517 31 6 -0.000000181 0.000002310 -0.000000336 32 1 0.000000429 -0.000001325 -0.000001856 33 1 0.000000002 -0.000001309 0.000001265 34 1 0.000000211 -0.000002349 0.000000812 35 1 0.000000030 0.000001816 -0.000002183 36 1 0.000000142 0.000001212 -0.000002569 37 1 0.000000360 0.000000580 -0.000003611 38 1 -0.000000357 0.000001306 0.000001586 39 1 -0.000000367 0.000002333 0.000000599 40 1 0.000000327 -0.000001849 -0.000000613 41 1 -0.000000416 0.000002636 0.000000522 42 1 -0.000000047 -0.000002973 0.000003206 43 1 0.000000645 -0.000003024 -0.000001923 44 1 -0.000000771 0.000000811 0.000005412 45 1 0.000000435 -0.000001815 -0.000001635 46 1 -0.000000184 0.000001940 -0.000000451 47 1 0.000000206 -0.000000467 -0.000001176 48 1 -0.000000439 0.000003308 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005412 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000036 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= 1.59D-11 DEPred=-3.05D-12 R=-5.22D+00 Trust test=-5.22D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.83200631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 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0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.635280D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785101 2.573017 2 9 0 -3.575948 -1.125948 1.748584 3 9 0 -7.051385 -1.125027 -1.411089 4 8 0 -0.882147 0.266433 -1.285300 5 7 0 -2.115588 2.064144 0.705492 6 7 0 1.549894 -1.023393 0.242611 7 7 0 -1.794341 2.768364 -0.416008 8 7 0 -3.442145 3.817353 0.726045 9 7 0 8.661451 1.011320 -1.651984 10 6 0 -1.571929 -0.220250 -0.149367 11 6 0 -0.893979 -1.578999 0.258536 12 6 0 -1.436425 0.809748 1.008312 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817069 -2.549942 -0.934175 15 6 0 0.478253 -1.405638 0.870548 16 6 0 -3.986882 -0.904010 0.469164 17 6 0 -3.548263 -0.266491 -1.777161 18 6 0 2.663828 -0.995034 1.065037 19 6 0 -5.327199 -1.132319 0.191432 20 6 0 -4.886033 -0.481847 -2.108334 21 6 0 -3.098634 2.706287 1.366345 22 6 0 2.423532 -1.376953 2.363749 23 6 0 -5.753535 -0.911339 -1.112617 24 6 0 3.958283 -0.571921 0.500204 25 6 0 -2.620975 3.804829 -0.356652 26 6 0 5.141469 -0.594467 1.261477 27 6 0 4.024916 -0.131210 -0.833872 28 6 0 6.350354 -0.188784 0.714238 29 6 0 5.229241 0.276410 -1.392257 30 6 0 6.403530 0.251208 -0.620689 31 6 0 7.648658 0.670286 -1.189754 32 1 0 -1.535275 -2.019414 1.026517 33 1 0 -0.376973 1.023144 1.163579 34 1 0 -1.864328 0.423989 1.932566 35 1 0 -0.165981 -2.147817 -1.711259 36 1 0 -1.809391 -2.719939 -1.358765 37 1 0 -0.415367 -3.512148 -0.605487 38 1 0 -1.066905 1.224719 -1.353731 39 1 0 -2.850956 0.060741 -2.538580 40 1 0 -6.007421 -1.468678 0.964111 41 1 0 -5.253117 -0.322716 -3.115600 42 1 0 -3.519730 2.338882 2.291376 43 1 0 3.112716 -1.438322 3.192794 44 1 0 -2.623610 4.572571 -1.117872 45 1 0 5.124526 -0.935528 2.290757 46 1 0 3.116991 -0.112106 -1.424287 47 1 0 7.255038 -0.211829 1.311672 48 1 0 5.267164 0.615175 -2.421814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155653 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343475 8.759399 3.148490 4.814863 7 N 6.016607 4.798463 6.617038 2.801325 1.362676 8 N 7.243456 5.049724 6.482367 4.817482 2.198617 9 N 9.385264 12.879662 15.859232 9.579644 11.081999 10 C 3.912037 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743192 2.978671 6.412850 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157609 7.872742 3.048637 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308919 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278469 10.026638 4.437265 5.686006 19 C 6.570216 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155527 4.698409 21 C 6.043809 3.880716 6.165821 4.230475 1.347388 22 C 1.724365 6.036157 10.202300 5.190741 5.932502 23 C 7.535932 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657025 11.188019 5.226914 6.624417 25 C 7.160306 5.445783 6.711472 4.050451 2.100845 26 C 4.724800 8.747176 12.493590 6.596300 7.748691 27 C 4.999352 8.088987 11.135767 4.943801 6.700374 28 C 6.102536 10.023951 13.601477 7.517609 8.760590 29 C 6.319481 9.453192 12.360346 6.112332 7.844938 30 C 6.795676 10.348913 13.548192 7.315944 8.810271 31 C 8.223335 11.741041 14.810922 8.540893 10.043669 32 H 2.778626 2.341796 6.096665 3.316048 4.137061 33 H 3.341915 3.897982 7.469360 2.612436 2.077573 34 H 3.490575 2.316418 6.362785 3.368110 2.063723 35 H 4.398456 4.964131 6.967424 2.554004 5.232807 36 H 4.789700 3.913712 5.479506 3.127874 5.219422 37 H 3.803958 4.607046 7.098175 3.867519 5.975321 38 H 5.274529 4.630905 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507869 2.342910 3.883090 40 H 6.964490 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950939 3.507539 6.178956 4.903519 2.135913 43 H 2.456338 6.849931 11.162565 6.238466 6.766765 44 H 8.093220 6.449546 7.221759 4.647962 3.142443 45 H 4.454132 8.719430 12.727623 7.093167 7.995646 46 H 4.932210 7.475989 10.218711 4.019417 6.054082 47 H 6.799630 10.878270 14.591817 8.554927 9.662098 48 H 7.142310 9.930980 12.481848 6.263171 8.147674 6 7 8 9 10 6 N 0.000000 7 N 5.098539 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674194 12.650133 0.000000 10 C 3.247224 3.008716 4.535007 10.416174 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444371 1.555466 13 C 4.697321 3.474568 4.468208 11.870328 1.542534 14 C 3.052490 5.432120 7.084476 10.150871 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759621 12.967192 2.584977 17 C 5.535665 3.760229 4.791147 12.277035 2.560811 18 C 1.384932 6.019296 7.781830 6.883250 4.474003 19 C 6.878146 5.297678 5.323392 14.271499 3.879442 20 C 6.873236 4.794412 5.348050 13.637159 3.858662 21 C 6.064825 2.209483 1.327574 12.258989 3.632193 22 C 2.321093 6.534612 8.004315 7.793689 4.859776 23 C 7.428948 5.449834 5.575279 14.552640 4.346410 24 C 2.463842 6.714882 8.607152 5.409099 5.579324 25 C 6.408353 1.327067 1.358938 11.695071 4.164700 26 C 3.757855 7.888475 9.665881 4.843251 6.870242 27 C 2.842628 6.515051 8.589615 4.844805 5.639250 28 C 4.895244 8.738320 10.580279 3.518583 7.969276 29 C 4.230824 7.516222 9.603042 3.519604 6.931620 30 C 5.091923 8.578057 10.557860 2.596063 8.003272 31 C 6.489617 9.704166 11.686754 1.164350 9.321731 32 H 3.335391 5.007076 6.147707 10.969636 2.149660 33 H 2.957923 2.747694 4.170651 9.466817 2.167435 34 H 4.075264 3.319156 3.931936 11.134899 2.198860 35 H 2.833049 5.338357 7.228897 9.375885 2.851616 36 H 4.089923 5.568705 7.053262 11.119658 2.787020 37 H 3.282594 6.432907 8.040893 10.195368 3.518846 38 H 3.801309 1.947133 4.085216 9.735266 1.947684 39 H 5.317692 3.599023 5.011928 11.585558 2.724556 40 H 7.604726 6.132478 5.880429 15.105301 4.740464 41 H 7.619022 5.367094 5.931107 14.054787 4.728656 42 H 6.418989 3.239036 2.154567 12.872206 4.037364 43 H 3.364248 7.402626 8.756322 7.762801 5.882146 44 H 7.112234 2.106055 2.154156 11.845690 5.001517 45 H 4.120754 8.301573 9.920991 5.643160 7.162984 46 H 2.462678 5.782293 7.942723 5.661711 4.860359 47 H 5.860904 9.682856 11.445829 3.501049 8.947069 48 H 4.858205 7.650120 9.798726 3.502963 7.255008 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511116 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638765 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591964 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730868 8.383479 6.644467 4.749358 27 C 5.242611 5.839973 7.099691 5.413422 4.136186 28 C 7.390583 7.856046 9.488039 7.724266 5.998894 29 C 6.607683 7.104807 8.370357 6.689990 5.524623 30 C 7.574717 8.026862 9.489832 7.751243 6.330706 31 C 8.951730 9.348244 10.790279 9.061110 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156438 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775408 39 H 3.787132 3.891318 2.134659 3.677836 4.985584 40 H 5.163070 5.107561 3.433475 5.631374 6.486655 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971679 6.450516 5.658980 43 H 4.968226 5.524533 7.246712 5.806099 3.512022 44 H 6.536661 4.482066 5.098841 7.350342 7.022418 45 H 6.384855 6.909177 8.651813 6.950473 4.881173 46 H 4.590375 5.244135 6.256775 4.654039 3.728597 47 H 8.329749 8.756550 10.470767 8.698823 6.895258 48 H 7.068123 7.532711 8.616766 7.017758 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349851 6.855401 4.591494 5.043053 22 C 6.701234 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850345 1.474339 9.307501 9.221416 25 C 4.972005 4.410596 7.279355 5.656808 5.155043 26 C 9.167898 9.211532 2.517488 10.536948 10.579182 27 C 8.153774 7.632898 2.490905 9.461264 9.008452 28 C 10.364847 10.207631 3.789930 11.727268 11.589184 29 C 9.476033 8.802697 3.773090 10.767126 10.168898 30 C 10.511088 10.032130 4.287209 11.839920 11.410727 31 C 11.858170 11.251384 5.718907 13.173075 12.621001 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650920 5.485967 5.770791 34 H 2.900062 4.132128 4.823943 4.176735 5.126413 35 H 4.571716 3.870860 4.128504 5.593714 5.021157 36 H 3.373483 3.036138 5.372132 4.159161 3.877710 37 H 4.551152 4.660703 4.313694 5.515865 5.606080 38 H 4.047307 2.925771 4.969518 5.108156 4.250591 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831333 7.131290 4.441390 5.401920 43 H 7.622857 8.392991 2.219315 8.962923 9.643485 44 H 5.862605 4.970530 7.982501 6.447437 5.625541 45 H 9.291768 9.602752 2.749721 10.662291 10.943908 46 H 7.394409 6.676374 2.679861 8.657697 8.040710 47 H 11.294676 11.236334 4.664059 12.665501 12.616456 48 H 9.813412 8.882830 4.639856 11.050942 10.217100 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829236 2.544865 9.850675 0.000000 25 C 2.098493 7.726480 5.711975 7.948382 0.000000 26 C 8.877233 3.035534 11.155170 1.407115 9.067947 27 C 7.977299 3.786962 9.813480 1.406565 7.738734 28 C 9.904042 4.421827 12.262284 2.431996 9.878283 29 C 9.103169 4.971236 11.050353 2.432367 8.668800 30 C 10.013333 5.234325 12.222428 2.813037 9.702558 31 C 11.233131 6.642327 13.495416 4.244750 10.769622 32 H 4.989171 4.227658 4.857720 5.705385 6.083890 33 H 3.206482 3.878621 6.150667 4.666770 3.883867 34 H 2.655749 4.670659 5.116851 6.078347 4.152483 35 H 6.452474 4.889325 5.753956 4.937973 6.579965 36 H 6.207438 5.794684 4.346020 6.429294 6.650977 37 H 7.053863 4.629770 5.959650 5.384822 7.646226 38 H 3.704292 5.724640 5.156101 5.649558 3.172738 39 H 4.723208 7.343025 3.376873 7.483329 4.339573 40 H 5.104230 8.546834 2.165152 10.016718 6.404866 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009639 5.209701 8.222029 3.157343 43 H 7.687300 1.079842 9.870394 2.952233 8.541921 44 H 3.143247 8.543546 6.314248 8.509130 1.081153 45 H 9.040892 2.737801 11.398059 2.167582 9.458992 46 H 7.373260 4.053386 8.911910 2.150086 7.028974 47 H 10.757180 5.080141 13.251017 3.414197 10.791315 48 H 9.418571 5.912396 11.202680 3.414756 8.755657 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541880 8.419836 33 H 5.751473 4.969805 6.850372 6.206411 7.053702 34 H 7.111174 6.530285 8.327113 7.835493 8.654851 35 H 6.278462 4.732877 7.223812 5.923433 7.078358 36 H 7.726432 6.404387 8.791218 7.649939 8.764962 37 H 6.548041 5.585608 7.652542 6.843520 7.788481 38 H 6.978012 5.294850 7.828807 6.367278 7.569180 39 H 8.874040 7.086642 9.762540 8.163955 9.453048 40 H 11.187064 10.279559 12.426389 11.612940 12.629383 41 H 11.281847 9.556404 12.219907 10.639957 11.934463 42 H 9.202260 8.531718 10.309948 9.714291 10.550337 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625800 8.149178 10.322750 8.955421 10.020511 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370987 3.258467 0.000000 34 H 10.015311 2.626675 1.778357 0.000000 35 H 8.323596 3.063800 4.285347 4.772424 0.000000 36 H 10.048725 2.501089 4.735473 4.551940 1.775492 37 H 9.102890 2.479090 4.868258 4.902487 1.773788 38 H 8.734719 4.050845 2.617917 3.475169 3.509058 39 H 10.603432 4.332203 4.555524 4.593096 3.573693 40 H 13.989381 4.506362 6.160431 4.656749 6.460747 41 H 13.082459 5.818787 6.625670 6.125801 5.584096 42 H 11.816741 4.953047 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728050 5.461442 5.941631 44 H 10.988743 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864842 5.947555 7.128862 6.743533 46 H 4.604688 5.593554 4.493732 6.030705 3.873548 47 H 2.681454 8.978768 7.732702 9.162566 8.243645 48 H 2.681888 8.068781 6.699087 8.357952 6.136618 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437529 0.000000 40 H 4.958312 6.157149 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381976 4.737906 43 H 6.825421 5.583464 6.725468 8.406024 9.388549 44 H 7.341777 8.396521 3.699605 4.735685 7.230596 45 H 8.036314 6.761480 7.502185 9.376746 11.223390 46 H 5.574435 4.970741 4.392842 6.073542 9.528884 47 H 9.776795 8.567538 8.855664 10.818034 13.326413 48 H 7.894979 7.254309 6.452347 8.137869 11.955049 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360456 0.000000 45 H 11.717496 9.243643 2.261383 10.099085 0.000000 46 H 8.541874 7.991218 4.803781 7.415834 4.302299 47 H 13.269024 11.115826 4.711872 11.241924 2.453860 48 H 10.584767 10.119034 6.354709 8.923316 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376732639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2345 1805. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2627 187. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000604 -0.000002832 -0.000001924 2 9 0.000000435 -0.000002345 -0.000000700 3 9 -0.000000056 0.000000565 -0.000000109 4 8 -0.000000254 0.000001261 0.000000519 5 7 -0.000000439 -0.000001019 0.000002669 6 7 0.000000258 -0.000000192 -0.000001241 7 7 -0.000000199 0.000000384 0.000003367 8 7 -0.000000393 -0.000001433 0.000004857 9 7 -0.000000423 0.000002893 -0.000000047 10 6 -0.000000002 -0.000000080 -0.000000059 11 6 0.000000256 -0.000000474 -0.000001469 12 6 -0.000000024 -0.000001431 0.000001177 13 6 -0.000000026 0.000000086 0.000000231 14 6 0.000000177 0.000000915 -0.000002468 15 6 0.000000201 -0.000000693 -0.000001416 16 6 0.000000242 -0.000001023 -0.000000278 17 6 -0.000000161 0.000001437 0.000000326 18 6 0.000000331 -0.000000780 -0.000001466 19 6 0.000000223 -0.000000928 -0.000000347 20 6 -0.000000221 0.000001637 0.000000206 21 6 -0.000000209 -0.000001751 0.000003587 22 6 0.000000493 -0.000002114 -0.000001770 23 6 -0.000000171 0.000000385 0.000000023 24 6 0.000000149 -0.000000034 -0.000001041 25 6 -0.000000639 -0.000000062 0.000004371 26 6 0.000000046 -0.000000708 -0.000001307 27 6 -0.000000117 0.000001347 -0.000000453 28 6 0.000000126 0.000000025 -0.000000861 29 6 -0.000000408 0.000002178 -0.000000489 30 6 -0.000000238 0.000001473 -0.000000523 31 6 0.000000035 0.000002379 -0.000000373 32 1 0.000000367 -0.000001322 -0.000001854 33 1 0.000000045 -0.000001316 0.000001238 34 1 0.000000203 -0.000002321 0.000000844 35 1 0.000000036 0.000001791 -0.000002202 36 1 0.000000172 0.000001198 -0.000002568 37 1 0.000000382 0.000000584 -0.000003631 38 1 -0.000000379 0.000001303 0.000001543 39 1 -0.000000397 0.000002350 0.000000536 40 1 0.000000320 -0.000001844 -0.000000633 41 1 -0.000000406 0.000002649 0.000000481 42 1 0.000000083 -0.000002928 0.000003017 43 1 0.000000623 -0.000003050 -0.000001843 44 1 -0.000000770 0.000000847 0.000005386 45 1 0.000000466 -0.000001760 -0.000001654 46 1 -0.000000188 0.000001916 -0.000000489 47 1 0.000000245 -0.000000438 -0.000001154 48 1 -0.000000402 0.000003274 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005386 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000058 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=-8.64D-12 R=-9.48D-01 Trust test=-9.48D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-5.38143010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 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3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.938350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761281 -1.785100 2.573000 2 9 0 -3.575934 -1.125967 1.748576 3 9 0 -7.051389 -1.125024 -1.411078 4 8 0 -0.882155 0.266457 -1.285304 5 7 0 -2.115596 2.064142 0.705514 6 7 0 1.549899 -1.023391 0.242597 7 7 0 -1.794356 2.768377 -0.415978 8 7 0 -3.442170 3.817337 0.726088 9 7 0 8.661474 1.011274 -1.651981 10 6 0 -1.571930 -0.220240 -0.149373 11 6 0 -0.893975 -1.578993 0.258513 12 6 0 -1.436425 0.809745 1.008316 13 6 0 -3.058005 -0.467613 -0.480735 14 6 0 -0.817060 -2.549920 -0.934211 15 6 0 0.478254 -1.405634 0.870530 16 6 0 -3.986877 -0.904015 0.469161 17 6 0 -3.548272 -0.266470 -1.777159 18 6 0 2.663828 -0.995029 1.065029 19 6 0 -5.327194 -1.132327 0.191434 20 6 0 -4.886043 -0.481827 -2.108327 21 6 0 -3.098646 2.706268 1.366376 22 6 0 2.423526 -1.376947 2.363740 23 6 0 -5.753538 -0.911334 -1.112610 24 6 0 3.958288 -0.571922 0.500201 25 6 0 -2.621001 3.804832 -0.356611 26 6 0 5.141451 -0.594369 1.261511 27 6 0 4.024947 -0.131316 -0.833908 28 6 0 6.350341 -0.188699 0.714274 29 6 0 5.229277 0.276292 -1.392292 30 6 0 6.403545 0.251185 -0.620688 31 6 0 7.648678 0.670250 -1.189751 32 1 0 -1.535271 -2.019420 1.026487 33 1 0 -0.376972 1.023144 1.163578 34 1 0 -1.864321 0.423974 1.932569 35 1 0 -0.165974 -2.147783 -1.711290 36 1 0 -1.809381 -2.719917 -1.358803 37 1 0 -0.415352 -3.512128 -0.605535 38 1 0 -1.066918 1.224742 -1.353725 39 1 0 -2.850971 0.060774 -2.538578 40 1 0 -6.007411 -1.468697 0.964112 41 1 0 -5.253133 -0.322685 -3.115590 42 1 0 -3.519736 2.338849 2.291405 43 1 0 3.112706 -1.438323 3.192789 44 1 0 -2.623645 4.572582 -1.117824 45 1 0 5.124488 -0.935338 2.290821 46 1 0 3.117039 -0.112285 -1.424351 47 1 0 7.255008 -0.211667 1.311737 48 1 0 5.267220 0.614973 -2.421876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463806 0.000000 3 F 8.794680 4.697042 0.000000 4 O 4.668648 4.289489 6.325464 0.000000 5 N 5.155636 3.660240 6.246023 2.952355 0.000000 6 N 2.575441 5.343469 8.759403 3.148504 4.814873 7 N 6.016595 4.798461 6.617038 2.801328 1.362676 8 N 7.243437 5.049716 6.482352 4.817481 2.198617 9 N 9.385266 12.879664 15.859252 9.579669 11.082037 10 C 3.912030 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101358 6.395887 2.406074 3.868410 12 C 3.743176 2.978668 6.412849 2.421378 1.458244 13 C 5.064387 2.381493 4.152692 2.433210 2.950441 14 C 3.921306 4.103215 6.412846 2.838923 5.066010 15 C 1.767061 4.157598 7.872738 3.048642 4.335277 16 C 5.267585 1.361999 3.602135 3.753325 3.516748 17 C 6.308912 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278456 10.026637 4.437275 5.686007 19 C 6.570198 2.343426 2.353921 4.888326 4.560269 20 C 7.450209 4.123954 2.364019 4.155528 4.698407 21 C 6.043787 3.880709 6.165811 4.230475 1.347388 22 C 1.724365 6.036135 10.202290 5.190744 5.932489 23 C 7.535918 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657016 11.188025 5.226929 6.624428 25 C 7.160293 5.445777 6.711462 4.050451 2.100844 26 C 4.724799 8.747150 12.493586 6.596296 7.748648 27 C 4.999353 8.089001 11.135789 4.943847 6.700456 28 C 6.102536 10.023931 13.601478 7.517611 8.760562 29 C 6.319482 9.453206 12.360372 6.112376 7.845021 30 C 6.795677 10.348911 13.548207 7.315967 8.810300 31 C 8.223337 11.741042 14.810941 8.540918 10.043704 32 H 2.778626 2.341789 6.096657 3.316047 4.137061 33 H 3.341904 3.897980 7.469359 2.612434 2.077573 34 H 3.490551 2.316418 6.362787 3.368111 2.063723 35 H 4.398463 4.964132 6.967432 2.554003 5.232807 36 H 4.789704 3.913718 5.479513 3.127871 5.219424 37 H 3.803969 4.607047 7.098179 3.867518 5.975321 38 H 5.274527 4.630903 6.429509 0.978330 2.458614 39 H 6.525630 4.507063 4.507869 2.342913 3.883091 40 H 6.964469 2.577776 2.617161 5.859939 5.262514 41 H 8.406657 5.207530 2.604388 4.775195 5.490165 42 H 5.950912 3.507530 6.178945 4.903518 2.135913 43 H 2.456336 6.849906 11.162552 6.238469 6.766752 44 H 8.093209 6.449539 7.221747 4.647963 3.142443 45 H 4.454132 8.719387 12.727609 7.093147 7.995555 46 H 4.932212 7.476022 10.218745 4.019493 6.054223 47 H 6.799629 10.878239 14.591811 8.554919 9.662041 48 H 7.142312 9.931008 12.481885 6.263232 8.147799 6 7 8 9 10 6 N 0.000000 7 N 5.098555 0.000000 8 N 6.970450 2.262725 0.000000 9 N 7.635692 10.674244 12.650194 0.000000 10 C 3.247231 3.008718 4.535004 10.416191 0.000000 11 C 2.506286 4.490573 5.986008 10.082960 1.572324 12 C 3.586760 2.448054 3.626055 10.444394 1.555467 13 C 4.697327 3.474569 4.468199 11.870346 1.542534 14 C 3.052484 5.432122 7.084473 10.150857 2.571615 15 C 1.299551 4.923639 6.532229 8.897730 2.578491 16 C 5.542695 4.367732 4.759610 12.967203 2.584976 17 C 5.535675 3.760230 4.791136 12.277060 2.560811 18 C 1.384932 6.019303 7.781835 6.883251 4.474005 19 C 6.878147 5.297678 5.323378 14.271512 3.879441 20 C 6.873244 4.794413 5.348036 13.637185 3.858661 21 C 6.064834 2.209483 1.327574 12.259034 3.632191 22 C 2.321093 6.534605 8.004303 7.793691 4.859771 23 C 7.428953 5.449834 5.575264 14.552660 4.346410 24 C 2.463842 6.714900 8.607171 5.409100 5.579331 25 C 6.408369 1.327067 1.358938 11.695136 4.164697 26 C 3.757857 7.888438 9.665835 4.843252 6.870230 27 C 2.842626 6.515149 8.589719 4.844806 5.639285 28 C 4.895246 8.738298 10.580252 3.518584 7.969270 29 C 4.230822 7.516322 9.603151 3.519605 6.931653 30 C 5.091923 8.578096 10.557904 2.596064 8.003286 31 C 6.489618 9.704212 11.686808 1.164350 9.321747 32 H 3.335391 5.007078 6.147702 10.969636 2.149660 33 H 2.957929 2.747692 4.170653 9.466839 2.167434 34 H 4.075263 3.319155 3.931936 11.134912 2.198861 35 H 2.833046 5.338360 7.228895 9.375873 2.851616 36 H 4.089920 5.568708 7.053259 11.119647 2.787021 37 H 3.282583 6.432909 8.040890 10.195342 3.518847 38 H 3.801326 1.947137 4.085216 9.735304 1.947685 39 H 5.317707 3.599025 5.011919 11.585591 2.724558 40 H 7.604723 6.132477 5.880415 15.105310 4.740462 41 H 7.619032 5.367095 5.931093 14.054817 4.728656 42 H 6.418993 3.239036 2.154567 12.872243 4.037361 43 H 3.364248 7.402619 8.756310 7.762805 5.882141 44 H 7.112253 2.106055 2.154156 11.845766 5.001515 45 H 4.120760 8.301486 9.920884 5.643160 7.162956 46 H 2.462673 5.782458 7.942892 5.661711 4.860417 47 H 5.860906 9.682802 11.445762 3.501050 8.947053 48 H 4.858202 7.650270 9.798892 3.502963 7.255056 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172697 3.119691 1.398411 3.837472 4.511110 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480234 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859831 5.851419 20 C 4.768890 4.825089 2.447648 4.712980 6.205054 21 C 4.944835 2.547153 3.672464 6.174613 5.472460 22 C 3.934287 4.638751 6.242203 4.770088 2.452464 23 C 5.093240 5.108611 2.803936 5.204384 6.558385 24 C 4.961558 5.591968 7.085300 5.364136 3.597618 25 C 5.687404 3.498113 4.296529 6.631040 6.185484 26 C 6.196923 6.730832 8.383470 6.644488 4.749360 27 C 5.242608 5.840031 7.099720 5.413385 4.136185 28 C 7.390585 7.856021 9.488035 7.724280 5.998896 29 C 6.607681 7.104862 8.370386 6.689955 5.524622 30 C 7.574717 8.026878 9.489846 7.751233 6.330707 31 C 8.951730 9.348264 10.790296 9.061099 7.743967 32 H 1.093170 2.830949 2.645476 2.154435 2.110767 33 H 2.803132 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836168 4.261364 3.156430 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238850 2.426520 2.755104 3.806113 3.775413 39 H 3.787134 3.891319 2.134660 3.677841 4.985590 40 H 5.163067 5.107560 3.433475 5.631378 6.486647 41 H 5.653771 5.732038 3.432499 5.421968 7.064752 42 H 5.135830 2.885249 3.971672 6.450513 5.658972 43 H 4.968224 5.524519 7.246704 5.806103 3.512021 44 H 6.536661 4.482065 5.098835 7.350340 7.022421 45 H 6.384862 6.909104 8.651791 6.950518 4.881178 46 H 4.590370 5.244239 6.256823 4.653969 3.728594 47 H 8.329753 8.756503 10.470754 8.698850 6.895260 48 H 7.068118 7.532796 8.616809 7.017704 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677965 6.870155 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205737 2.430363 0.000000 21 C 3.824669 4.349845 6.855401 4.591484 5.043044 22 C 6.701220 7.351366 1.374866 8.053100 8.615707 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850358 1.474339 9.307501 9.221427 25 C 4.971997 4.410588 7.279365 5.656799 5.155033 26 C 9.167883 9.211532 2.517488 10.536935 10.579183 27 C 8.153795 7.632931 2.490904 9.461284 9.008482 28 C 10.364836 10.207636 3.789931 11.727260 11.589190 29 C 9.476055 8.802731 3.773090 10.767148 10.168930 30 C 10.511095 10.032151 4.287210 11.839928 11.410748 31 C 11.858180 11.251408 5.718908 13.173087 12.621026 32 H 2.750475 3.871103 4.322418 3.982830 4.839310 33 H 4.150611 4.513112 3.650918 5.485965 5.770790 34 H 2.900063 4.132129 4.823933 4.176736 5.126414 35 H 4.571720 3.870868 4.128506 5.593720 5.021165 36 H 3.373490 3.036143 5.372132 4.159169 3.877716 37 H 4.551155 4.660707 4.313690 5.515868 5.606085 38 H 4.047305 2.925769 4.969530 5.108155 4.250590 39 H 3.356723 1.083086 6.671860 3.874033 2.149662 40 H 2.155551 3.873924 8.684753 1.082992 3.416323 41 H 3.846009 2.168203 8.978190 3.405497 1.083817 42 H 3.748995 4.831326 7.131284 4.441379 5.401911 43 H 7.622841 8.392988 2.219316 8.962906 9.643479 44 H 5.862597 4.970522 7.982513 6.447428 5.625530 45 H 9.291738 9.602740 2.749723 10.662265 10.943898 46 H 7.394447 6.676422 2.679860 8.657732 8.040752 47 H 11.294656 11.236332 4.664060 12.665485 12.616455 48 H 9.813447 8.882877 4.639856 11.050976 10.217145 21 22 23 24 25 21 C 0.000000 22 C 6.939867 0.000000 23 C 5.126487 8.897538 0.000000 24 C 7.829247 2.544865 9.850681 0.000000 25 C 2.098493 7.726473 5.711965 7.948405 0.000000 26 C 8.877185 3.035532 11.155165 1.407115 9.067908 27 C 7.977387 3.786964 9.813505 1.406565 7.738843 28 C 9.904011 4.421827 12.262284 2.431996 9.878262 29 C 9.103260 4.971239 11.050380 2.432367 8.668915 30 C 10.013366 5.234327 12.222443 2.813037 9.702607 31 C 11.233171 6.642329 13.495434 4.244751 10.769681 32 H 4.989168 4.227657 4.857712 5.705385 6.083887 33 H 3.206484 3.878609 6.150666 4.666774 3.883868 34 H 2.655749 4.670637 5.116852 6.078343 4.152483 35 H 6.452473 4.889332 5.753964 4.937972 6.579965 36 H 6.207438 5.794687 4.346028 6.429291 6.650974 37 H 7.053861 4.629776 5.959655 5.384812 7.646225 38 H 3.704293 5.724643 5.156099 5.649579 3.172739 39 H 4.723204 7.343030 3.376873 7.483348 4.339567 40 H 5.104220 8.546816 2.165152 10.016714 6.404857 41 H 5.822748 9.490290 2.146821 9.898805 5.619295 42 H 1.080736 7.009617 5.209690 8.222034 3.157344 43 H 7.687282 1.079842 9.870383 2.952234 8.541915 44 H 3.143247 8.543542 6.314237 8.509158 1.081153 45 H 9.040787 2.737797 11.398043 2.167583 9.458896 46 H 7.373408 4.053389 8.911947 2.150086 7.029152 47 H 10.757114 5.080139 13.251010 3.414197 10.791256 48 H 9.418710 5.912399 11.202719 3.414756 8.755830 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831151 6.159710 8.101351 7.541876 8.419835 33 H 5.751429 4.969871 6.850342 6.206472 7.053718 34 H 7.111130 6.530330 8.327081 7.835537 8.654858 35 H 6.278487 4.732838 7.223830 5.923396 7.078350 36 H 7.726452 6.404354 8.791233 7.649908 8.764953 37 H 6.548072 5.585544 7.652561 6.843460 7.788460 38 H 6.978000 5.294922 7.828804 6.367348 7.569213 39 H 8.874047 7.086681 9.762553 8.163996 9.453075 40 H 11.187047 10.279575 12.426377 11.612957 12.629387 41 H 11.281853 9.556435 12.219919 10.639992 11.934488 42 H 9.202207 8.531795 10.309911 9.714370 10.550362 43 H 2.925388 4.330674 4.264608 5.333174 5.312877 44 H 9.625765 8.149297 10.322733 8.955548 10.020568 45 H 1.084447 3.408720 2.132061 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371007 3.258473 0.000000 34 H 10.015322 2.626677 1.778357 0.000000 35 H 8.323586 3.063800 4.285343 4.772423 0.000000 36 H 10.048716 2.501088 4.735473 4.551945 1.775492 37 H 9.102867 2.479091 4.868257 4.902487 1.773788 38 H 8.734756 4.050846 2.617916 3.475171 3.509056 39 H 10.603463 4.332201 4.555523 4.593099 3.573701 40 H 13.989388 4.506354 6.160430 4.656749 6.460752 41 H 13.082488 5.818780 6.625668 6.125803 5.584105 42 H 11.816773 4.953042 3.588877 2.556543 6.884704 43 H 6.650397 5.160836 4.728040 5.461419 5.941638 44 H 10.988812 7.016917 4.780256 5.205038 7.180227 45 H 4.589535 6.864850 5.947470 7.128781 6.743582 46 H 4.604688 5.593546 4.493851 6.030790 3.873468 47 H 2.681454 8.978772 7.732647 9.162512 8.243677 48 H 2.681888 8.068774 6.699179 8.358023 6.136559 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195156 4.736510 2.437528 0.000000 40 H 4.958320 6.157152 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468419 7.229342 4.532607 5.381971 4.737894 43 H 6.825424 5.583469 6.725471 8.406028 9.388527 44 H 7.341774 8.396520 3.699606 4.735677 7.230587 45 H 8.036356 6.761550 7.502145 9.376742 11.223360 46 H 5.574374 4.970632 4.392963 6.073598 9.528913 47 H 9.776822 8.567579 8.855644 10.818039 13.326392 48 H 7.894929 7.254219 6.452447 8.137923 11.955079 41 42 43 44 45 41 H 0.000000 42 H 6.270886 0.000000 43 H 10.536961 7.685623 0.000000 44 H 5.904991 4.173174 9.360453 0.000000 45 H 11.717493 9.243534 2.261373 10.098991 0.000000 46 H 8.541916 7.991350 4.803788 7.416023 4.302299 47 H 13.269029 11.115754 4.711869 11.241868 2.453858 48 H 10.584813 10.119159 6.354716 8.923508 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691317 0.0621619 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374769726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2054. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1650 1449. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000002401 -0.000001890 2 9 0.000000309 -0.000002407 -0.000000453 3 9 -0.000000091 0.000000572 -0.000000094 4 8 -0.000000187 0.000001244 0.000000469 5 7 0.000000212 -0.000001072 0.000002589 6 7 0.000000023 0.000000151 -0.000001148 7 7 -0.000000806 -0.000000160 0.000003164 8 7 -0.000000415 -0.000000966 0.000004414 9 7 -0.000000427 0.000002904 -0.000000001 10 6 0.000000009 -0.000000030 0.000000373 11 6 0.000000175 -0.000000294 -0.000001457 12 6 0.000000119 -0.000001051 0.000001169 13 6 -0.000000012 0.000000126 -0.000000313 14 6 0.000000218 0.000000810 -0.000002637 15 6 0.000000506 -0.000001232 -0.000001635 16 6 0.000000065 -0.000001094 -0.000000300 17 6 -0.000000348 0.000001409 0.000000300 18 6 0.000000161 -0.000000835 -0.000001180 19 6 0.000000073 -0.000000921 -0.000000372 20 6 -0.000000298 0.000001557 0.000000406 21 6 -0.000000141 -0.000002161 0.000003247 22 6 0.000000547 -0.000002459 -0.000001679 23 6 0.000000178 0.000000489 -0.000000195 24 6 0.000000130 -0.000000005 -0.000001145 25 6 -0.000000468 0.000000183 0.000004987 26 6 0.000000509 -0.000000662 -0.000001249 27 6 -0.000000133 0.000001499 -0.000000810 28 6 0.000000068 0.000000046 -0.000001043 29 6 -0.000000153 0.000002170 -0.000000223 30 6 -0.000000119 0.000001499 -0.000000518 31 6 -0.000000343 0.000002258 -0.000000312 32 1 0.000000475 -0.000001319 -0.000001856 33 1 -0.000000023 -0.000001306 0.000001288 34 1 0.000000219 -0.000002380 0.000000782 35 1 0.000000022 0.000001833 -0.000002161 36 1 0.000000126 0.000001228 -0.000002562 37 1 0.000000341 0.000000587 -0.000003593 38 1 -0.000000338 0.000001302 0.000001630 39 1 -0.000000348 0.000002318 0.000000640 40 1 0.000000328 -0.000001854 -0.000000598 41 1 -0.000000429 0.000002630 0.000000539 42 1 -0.000000119 -0.000002967 0.000003273 43 1 0.000000658 -0.000003010 -0.000001985 44 1 -0.000000777 0.000000830 0.000005390 45 1 0.000000413 -0.000001844 -0.000001626 46 1 -0.000000195 0.000001950 -0.000000442 47 1 0.000000188 -0.000000480 -0.000001186 48 1 -0.000000459 0.000003316 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005390 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000083 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= -2.73D-11 DEPred=-2.94D-11 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.09005849D-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: 0.44723 0.55277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 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-0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00001 -0.00000 0.00001 0.00815 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00001 -0.00000 0.00001 -3.13408 D105 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D108 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 -0.00000 0.00000 -0.00000 3.13532 D112 -0.00391 -0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.301523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785101 2.573010 2 9 0 -3.575943 -1.125957 1.748580 3 9 0 -7.051387 -1.125026 -1.411086 4 8 0 -0.882150 0.266444 -1.285300 5 7 0 -2.115592 2.064143 0.705502 6 7 0 1.549896 -1.023392 0.242605 7 7 0 -1.794347 2.768369 -0.415994 8 7 0 -3.442155 3.817347 0.726065 9 7 0 8.661460 1.011300 -1.651984 10 6 0 -1.571930 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258527 12 6 0 -1.436425 0.809746 1.008315 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817066 -2.549932 -0.934190 15 6 0 0.478254 -1.405636 0.870540 16 6 0 -3.986880 -0.904013 0.469162 17 6 0 -3.548266 -0.266482 -1.777161 18 6 0 2.663828 -0.995032 1.065033 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886036 -0.481837 -2.108332 21 6 0 -3.098640 2.706279 1.366359 22 6 0 2.423530 -1.376951 2.363745 23 6 0 -5.753536 -0.911337 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620985 3.804831 -0.356633 26 6 0 5.141461 -0.594423 1.261492 27 6 0 4.024929 -0.131258 -0.833888 28 6 0 6.350348 -0.188746 0.714253 29 6 0 5.229256 0.276357 -1.392274 30 6 0 6.403536 0.251198 -0.620689 31 6 0 7.648666 0.670271 -1.189754 32 1 0 -1.535273 -2.019417 1.026505 33 1 0 -0.376973 1.023143 1.163581 34 1 0 -1.864326 0.423982 1.932568 35 1 0 -0.165978 -2.147802 -1.711272 36 1 0 -1.809387 -2.719929 -1.358781 37 1 0 -0.415361 -3.512140 -0.605507 38 1 0 -1.066910 1.224729 -1.353727 39 1 0 -2.850962 0.060756 -2.538579 40 1 0 -6.007417 -1.468687 0.964110 41 1 0 -5.253123 -0.322702 -3.115597 42 1 0 -3.519733 2.338868 2.291389 43 1 0 3.112712 -1.438323 3.192792 44 1 0 -2.623624 4.572577 -1.117850 45 1 0 5.124509 -0.935442 2.290785 46 1 0 3.117012 -0.112187 -1.424316 47 1 0 7.255025 -0.211756 1.311700 48 1 0 5.267188 0.615084 -2.421843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668648 4.289490 6.325463 0.000000 5 N 5.155646 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814867 7 N 6.016601 4.798462 6.617038 2.801326 1.362676 8 N 7.243448 5.049722 6.482362 4.817482 2.198617 9 N 9.385265 12.879664 15.859240 9.579654 11.082016 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743185 2.978670 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043800 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190741 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624422 25 C 7.160300 5.445781 6.711469 4.050451 2.100844 26 C 4.724799 8.747166 12.493588 6.596297 7.748671 27 C 4.999353 8.088994 11.135776 4.943821 6.700411 28 C 6.102536 10.023943 13.601477 7.517609 8.760577 29 C 6.319481 9.453199 12.360356 6.112350 7.844975 30 C 6.795677 10.348913 13.548198 7.315953 8.810284 31 C 8.223336 11.741043 14.810929 8.540903 10.043685 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341909 3.897982 7.469359 2.612435 2.077573 34 H 3.490566 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630904 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507536 6.178953 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238466 6.766760 44 H 8.093214 6.449544 7.221755 4.647962 3.142443 45 H 4.454132 8.719412 12.727617 7.093157 7.995605 46 H 4.932211 7.476004 10.218725 4.019450 6.054145 47 H 6.799630 10.878257 14.591814 8.554922 9.662072 48 H 7.142311 9.930993 12.481863 6.263197 8.147730 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674216 12.650159 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586757 2.448054 3.626056 10.444382 1.555467 13 C 4.697323 3.474568 4.468205 11.870335 1.542534 14 C 3.052488 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759618 12.967197 2.584977 17 C 5.535669 3.760229 4.791143 12.277044 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878147 5.297678 5.323387 14.271505 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064829 2.209483 1.327574 12.259009 3.632192 22 C 2.321093 6.534609 8.004310 7.793690 4.859774 23 C 7.428950 5.449834 5.575274 14.552648 4.346410 24 C 2.463842 6.714889 8.607160 5.409099 5.579327 25 C 6.408360 1.327067 1.358938 11.695098 4.164699 26 C 3.757856 7.888458 9.665860 4.843252 6.870236 27 C 2.842627 6.515094 8.589661 4.844806 5.639265 28 C 4.895245 8.738309 10.580266 3.518584 7.969273 29 C 4.230823 7.516266 9.603090 3.519605 6.931634 30 C 5.091923 8.578074 10.557879 2.596063 8.003278 31 C 6.489618 9.704186 11.686777 1.164350 9.321738 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466828 2.167435 34 H 4.075265 3.319155 3.931936 11.134906 2.198860 35 H 2.833048 5.338358 7.228897 9.375880 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282590 6.432908 8.040892 10.195357 3.518846 38 H 3.801316 1.947134 4.085216 9.735281 1.947685 39 H 5.317698 3.599023 5.011924 11.585571 2.724557 40 H 7.604725 6.132478 5.880424 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418992 3.239036 2.154567 12.872222 4.037363 43 H 3.364248 7.402623 8.756317 7.762803 5.882144 44 H 7.112241 2.106055 2.154156 11.845721 5.001516 45 H 4.120757 8.301533 9.920942 5.643160 7.162971 46 H 2.462676 5.782366 7.942798 5.661711 4.860384 47 H 5.860905 9.682830 11.445798 3.501050 8.947062 48 H 4.858204 7.650186 9.798799 3.502963 7.255029 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196922 6.730852 8.383475 6.644477 4.749359 27 C 5.242610 5.840000 7.099704 5.413406 4.136185 28 C 7.390584 7.856036 9.488037 7.724272 5.998895 29 C 6.607682 7.104832 8.370369 6.689974 5.524623 30 C 7.574717 8.026869 9.489838 7.751239 6.330706 31 C 8.951730 9.348254 10.790286 9.061106 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384858 6.909145 8.651803 6.950493 4.881175 46 H 4.590373 5.244182 6.256796 4.654008 3.728595 47 H 8.329751 8.756530 10.470761 8.698835 6.895259 48 H 7.068121 7.532750 8.616784 7.017734 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591491 5.043050 22 C 6.701229 7.351366 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410593 7.279359 5.656805 5.155039 26 C 9.167892 9.211532 2.517488 10.536943 10.579182 27 C 8.153783 7.632911 2.490905 9.461273 9.008464 28 C 10.364843 10.207632 3.789930 11.727265 11.589185 29 C 9.476043 8.802710 3.773090 10.767136 10.168910 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858175 11.251393 5.718908 13.173080 12.621010 32 H 2.750479 3.871106 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925770 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441386 5.401917 43 H 7.622851 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970527 7.982505 6.447434 5.625537 45 H 9.291756 9.602746 2.749722 10.662280 10.943903 46 H 7.394425 6.676394 2.679860 8.657712 8.040727 47 H 11.294668 11.236332 4.664060 12.665495 12.616455 48 H 9.813427 8.882850 4.639856 11.050957 10.217118 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711971 7.948391 0.000000 26 C 8.877211 3.035533 11.155168 1.407115 9.067928 27 C 7.977339 3.786963 9.813490 1.406565 7.738782 28 C 9.904028 4.421827 12.262283 2.431996 9.878272 29 C 9.103210 4.971237 11.050364 2.432367 8.668850 30 C 10.013348 5.234326 12.222434 2.813037 9.702578 31 C 11.233148 6.642328 13.495423 4.244750 10.769647 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666773 3.883867 34 H 2.655749 4.670651 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629772 5.959651 5.384818 7.646226 38 H 3.704292 5.724640 5.156100 5.649566 3.172738 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104227 8.546828 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009630 5.209698 8.222032 3.157344 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543544 6.314244 8.509141 1.081153 45 H 9.040845 2.737799 11.398052 2.167582 9.458948 46 H 7.373326 4.053388 8.911925 2.150086 7.029053 47 H 10.757150 5.080140 13.251014 3.414197 10.791287 48 H 9.418633 5.912398 11.202696 3.414756 8.755733 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751454 4.969836 6.850359 6.206439 7.053710 34 H 7.111156 6.530306 8.327100 7.835514 8.654856 35 H 6.278473 4.732860 7.223820 5.923416 7.078354 36 H 7.726441 6.404372 8.791225 7.649925 8.764958 37 H 6.548055 5.585580 7.652551 6.843494 7.788472 38 H 6.978005 5.294881 7.828804 6.367308 7.569193 39 H 8.874041 7.086657 9.762544 8.163971 9.453058 40 H 11.187057 10.279567 12.426385 11.612947 12.629385 41 H 11.281848 9.556416 12.219911 10.639971 11.934472 42 H 9.202237 8.531753 10.309932 9.714327 10.550348 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625783 8.149230 10.322740 8.955475 10.020534 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258469 0.000000 34 H 10.015317 2.626675 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102881 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332202 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160431 4.656749 6.460749 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816756 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728046 5.461434 5.941634 44 H 10.988772 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947517 7.128827 6.743555 46 H 4.604688 5.593550 4.493786 6.030744 3.873512 47 H 2.681454 8.978770 7.732678 9.162543 8.243659 48 H 2.681888 8.068778 6.699130 8.357985 6.136591 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583466 6.725468 8.406025 9.388542 44 H 7.341776 8.396521 3.699605 4.735682 7.230593 45 H 8.036333 6.761512 7.502166 9.376743 11.223378 46 H 5.574408 4.970692 4.392895 6.073565 9.528897 47 H 9.776808 8.567557 8.855653 10.818034 13.326405 48 H 7.894957 7.254269 6.452391 8.137891 11.955062 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904998 4.173174 9.360454 0.000000 45 H 11.717494 9.243595 2.261378 10.099041 0.000000 46 H 8.541890 7.991278 4.803784 7.415917 4.302299 47 H 13.269025 11.115794 4.711870 11.241897 2.453859 48 H 10.584785 10.119090 6.354712 8.923400 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375455295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000570 -0.000002681 -0.000001932 2 9 0.000000370 -0.000002353 -0.000000682 3 9 -0.000000089 0.000000566 -0.000000112 4 8 -0.000000224 0.000001258 0.000000503 5 7 -0.000000342 -0.000000953 0.000002721 6 7 0.000000171 -0.000000078 -0.000001218 7 7 -0.000000369 0.000000226 0.000003231 8 7 -0.000000448 -0.000001369 0.000004860 9 7 -0.000000358 0.000002913 -0.000000061 10 6 -0.000000018 -0.000000068 0.000000051 11 6 0.000000243 -0.000000428 -0.000001480 12 6 0.000000049 -0.000001330 0.000001184 13 6 -0.000000064 0.000000090 0.000000062 14 6 0.000000199 0.000000886 -0.000002537 15 6 0.000000297 -0.000000885 -0.000001458 16 6 0.000000224 -0.000001052 -0.000000227 17 6 -0.000000182 0.000001434 0.000000345 18 6 0.000000305 -0.000000778 -0.000001406 19 6 0.000000206 -0.000000925 -0.000000330 20 6 -0.000000245 0.000001618 0.000000236 21 6 -0.000000186 -0.000001895 0.000003477 22 6 0.000000497 -0.000002244 -0.000001713 23 6 -0.000000076 0.000000409 -0.000000035 24 6 0.000000172 -0.000000024 -0.000001060 25 6 -0.000000488 0.000000003 0.000004478 26 6 0.000000194 -0.000000688 -0.000001288 27 6 -0.000000105 0.000001401 -0.000000588 28 6 0.000000102 0.000000060 -0.000000990 29 6 -0.000000227 0.000002175 -0.000000360 30 6 -0.000000130 0.000001517 -0.000000587 31 6 -0.000000320 0.000002264 -0.000000245 32 1 0.000000400 -0.000001320 -0.000001847 33 1 0.000000032 -0.000001310 0.000001256 34 1 0.000000206 -0.000002343 0.000000821 35 1 0.000000021 0.000001801 -0.000002175 36 1 0.000000162 0.000001210 -0.000002561 37 1 0.000000366 0.000000590 -0.000003617 38 1 -0.000000365 0.000001296 0.000001578 39 1 -0.000000379 0.000002341 0.000000566 40 1 0.000000319 -0.000001848 -0.000000625 41 1 -0.000000420 0.000002643 0.000000493 42 1 0.000000038 -0.000002916 0.000003046 43 1 0.000000646 -0.000003035 -0.000001884 44 1 -0.000000780 0.000000860 0.000005377 45 1 0.000000446 -0.000001790 -0.000001649 46 1 -0.000000200 0.000001928 -0.000000473 47 1 0.000000218 -0.000000457 -0.000001160 48 1 -0.000000436 0.000003281 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005377 RMS 0.000001477 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 0.000000023 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= 5.18D-11 DEPred=-3.30D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-5.18030637D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 -0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 -0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07130 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 -0.00000 0.00000 -0.00000 -0.00000 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 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D102 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.463328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785099 2.573005 2 9 0 -3.575939 -1.125962 1.748578 3 9 0 -7.051388 -1.125025 -1.411083 4 8 0 -0.882152 0.266451 -1.285302 5 7 0 -2.115595 2.064142 0.705509 6 7 0 1.549898 -1.023391 0.242601 7 7 0 -1.794353 2.768373 -0.415986 8 7 0 -3.442163 3.817342 0.726078 9 7 0 8.661468 1.011285 -1.651983 10 6 0 -1.571930 -0.220243 -0.149371 11 6 0 -0.893976 -1.578994 0.258520 12 6 0 -1.436426 0.809746 1.008316 13 6 0 -3.058004 -0.467615 -0.480735 14 6 0 -0.817063 -2.549926 -0.934200 15 6 0 0.478254 -1.405635 0.870535 16 6 0 -3.986879 -0.904014 0.469161 17 6 0 -3.548269 -0.266476 -1.777160 18 6 0 2.663828 -0.995030 1.065031 19 6 0 -5.327196 -1.132325 0.191432 20 6 0 -4.886039 -0.481832 -2.108330 21 6 0 -3.098644 2.706273 1.366369 22 6 0 2.423528 -1.376948 2.363742 23 6 0 -5.753537 -0.911335 -1.112614 24 6 0 3.958287 -0.571921 0.500202 25 6 0 -2.620994 3.804832 -0.356621 26 6 0 5.141456 -0.594395 1.261502 27 6 0 4.024939 -0.131288 -0.833899 28 6 0 6.350345 -0.188722 0.714264 29 6 0 5.229267 0.276322 -1.392284 30 6 0 6.403541 0.251190 -0.620689 31 6 0 7.648672 0.670259 -1.189753 32 1 0 -1.535272 -2.019418 1.026496 33 1 0 -0.376974 1.023144 1.163580 34 1 0 -1.864324 0.423978 1.932569 35 1 0 -0.165976 -2.147792 -1.711281 36 1 0 -1.809384 -2.719922 -1.358792 37 1 0 -0.415357 -3.512134 -0.605521 38 1 0 -1.066914 1.224736 -1.353725 39 1 0 -2.850966 0.060765 -2.538579 40 1 0 -6.007414 -1.468693 0.964110 41 1 0 -5.253127 -0.322694 -3.115594 42 1 0 -3.519735 2.338858 2.291398 43 1 0 3.112709 -1.438322 3.192790 44 1 0 -2.623636 4.572580 -1.117835 45 1 0 5.124499 -0.935388 2.290803 46 1 0 3.117026 -0.112238 -1.424335 47 1 0 7.255016 -0.211710 1.311719 48 1 0 5.267206 0.615025 -2.421861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463815 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668647 4.289490 6.325464 0.000000 5 N 5.155640 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343472 8.759402 3.148499 4.814871 7 N 6.016598 4.798461 6.617037 2.801327 1.362676 8 N 7.243441 5.049718 6.482358 4.817482 2.198617 9 N 9.385265 12.879665 15.859246 9.579662 11.082029 10 C 3.912032 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743180 2.978669 6.412849 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950441 14 C 3.921304 4.103214 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872740 3.048640 4.335278 16 C 5.267591 1.361998 3.602135 3.753326 3.516748 17 C 6.308914 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278461 10.026638 4.437271 5.686007 19 C 6.570204 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698408 21 C 6.043793 3.880711 6.165815 4.230476 1.347388 22 C 1.724365 6.036143 10.202294 5.190742 5.932493 23 C 7.535923 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657020 11.188023 5.226925 6.624426 25 C 7.160295 5.445779 6.711465 4.050451 2.100844 26 C 4.724799 8.747158 12.493587 6.596296 7.748660 27 C 4.999353 8.088999 11.135783 4.943835 6.700436 28 C 6.102536 10.023938 13.601478 7.517610 8.760571 29 C 6.319482 9.453204 12.360364 6.112364 7.845000 30 C 6.795677 10.348913 13.548203 7.315960 8.810294 31 C 8.223336 11.741043 14.810935 8.540911 10.043697 32 H 2.778626 2.341792 6.096660 3.316047 4.137061 33 H 3.341906 3.897981 7.469359 2.612434 2.077573 34 H 3.490557 2.316418 6.362786 3.368110 2.063723 35 H 4.398461 4.964132 6.967429 2.554004 5.232808 36 H 4.789703 3.913716 5.479510 3.127872 5.219423 37 H 3.803967 4.607046 7.098177 3.867519 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964476 2.577775 2.617161 5.859939 5.262514 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950919 3.507533 6.178950 4.903519 2.135913 43 H 2.456337 6.849915 11.162557 6.238467 6.766756 44 H 8.093211 6.449541 7.221751 4.647963 3.142443 45 H 4.454132 8.719400 12.727613 7.093152 7.995580 46 H 4.932212 7.476014 10.218735 4.019473 6.054187 47 H 6.799630 10.878249 14.591813 8.554921 9.662057 48 H 7.142312 9.931002 12.481874 6.263216 8.147768 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674233 12.650179 0.000000 10 C 3.247229 3.008717 4.535005 10.416187 0.000000 11 C 2.506286 4.490572 5.986010 10.082960 1.572324 12 C 3.586759 2.448054 3.626055 10.444389 1.555467 13 C 4.697325 3.474568 4.468203 11.870341 1.542534 14 C 3.052486 5.432121 7.084474 10.150861 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542696 4.367731 4.759614 12.967201 2.584976 17 C 5.535672 3.760229 4.791141 12.277053 2.560811 18 C 1.384932 6.019302 7.781834 6.883251 4.474005 19 C 6.878147 5.297677 5.323383 14.271509 3.879441 20 C 6.873242 4.794412 5.348042 13.637177 3.858662 21 C 6.064832 2.209483 1.327574 12.259024 3.632192 22 C 2.321093 6.534607 8.004307 7.793690 4.859773 23 C 7.428952 5.449833 5.575269 14.552655 4.346410 24 C 2.463842 6.714896 8.607166 5.409099 5.579330 25 C 6.408365 1.327067 1.358938 11.695120 4.164698 26 C 3.757857 7.888448 9.665848 4.843252 6.870233 27 C 2.842627 6.515124 8.589692 4.844805 5.639276 28 C 4.895245 8.738305 10.580260 3.518584 7.969272 29 C 4.230823 7.516297 9.603123 3.519605 6.931644 30 C 5.091923 8.578087 10.557893 2.596063 8.003283 31 C 6.489618 9.704202 11.686795 1.164350 9.321743 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957929 2.747693 4.170652 9.466835 2.167434 34 H 4.075264 3.319155 3.931936 11.134911 2.198860 35 H 2.833047 5.338359 7.228897 9.375876 2.851616 36 H 4.089921 5.568706 7.053260 11.119650 2.787020 37 H 3.282587 6.432909 8.040891 10.195349 3.518846 38 H 3.801321 1.947136 4.085217 9.735294 1.947684 39 H 5.317702 3.599024 5.011923 11.585581 2.724557 40 H 7.604725 6.132477 5.880420 15.105308 4.740463 41 H 7.619029 5.367094 5.931099 14.054808 4.728656 42 H 6.418993 3.239036 2.154567 12.872234 4.037362 43 H 3.364248 7.402622 8.756313 7.762804 5.882143 44 H 7.112248 2.106055 2.154156 11.845747 5.001516 45 H 4.120758 8.301510 9.920912 5.643160 7.162963 46 H 2.462674 5.782416 7.942848 5.661711 4.860402 47 H 5.860906 9.682817 11.445780 3.501050 8.947058 48 H 4.858203 7.650232 9.798849 3.502963 7.255044 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638755 6.242206 4.770087 2.452464 23 C 5.093241 5.108611 2.803936 5.204381 6.558386 24 C 4.961558 5.591968 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196922 6.730842 8.383472 6.644483 4.749360 27 C 5.242609 5.840017 7.099713 5.413395 4.136185 28 C 7.390585 7.856029 9.488036 7.724276 5.998895 29 C 6.607682 7.104849 8.370378 6.689964 5.524622 30 C 7.574717 8.026875 9.489842 7.751236 6.330707 31 C 8.951730 9.348260 10.790291 9.061102 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175691 4.213939 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787133 3.891318 2.134660 3.677839 4.985588 40 H 5.163068 5.107560 3.433475 5.631376 6.486650 41 H 5.653772 5.732038 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658975 43 H 4.968225 5.524524 7.246707 5.806102 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022421 45 H 6.384860 6.909124 8.651797 6.950506 4.881176 46 H 4.590371 5.244213 6.256810 4.653988 3.728595 47 H 8.329752 8.756517 10.470758 8.698843 6.895260 48 H 7.068120 7.532775 8.616797 7.017718 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349848 6.855402 4.591488 5.043048 22 C 6.701225 7.351366 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850354 1.474339 9.307501 9.221424 25 C 4.972000 4.410591 7.279362 5.656802 5.155036 26 C 9.167888 9.211532 2.517488 10.536939 10.579182 27 C 8.153790 7.632921 2.490905 9.461279 9.008473 28 C 10.364840 10.207634 3.789930 11.727263 11.589188 29 C 9.476050 8.802721 3.773090 10.767142 10.168920 30 C 10.511094 10.032145 4.287210 11.839926 11.410741 31 C 11.858178 11.251400 5.718908 13.173084 12.621018 32 H 2.750478 3.871105 4.322418 3.982833 4.839313 33 H 4.150611 4.513113 3.650920 5.485966 5.770790 34 H 2.900063 4.132129 4.823937 4.176735 5.126414 35 H 4.571718 3.870865 4.128506 5.593718 5.021162 36 H 3.373487 3.036141 5.372132 4.159165 3.877713 37 H 4.551153 4.660705 4.313692 5.515866 5.606083 38 H 4.047306 2.925770 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149663 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748999 4.831330 7.131286 4.441383 5.401915 43 H 7.622847 8.392989 2.219315 8.962912 9.643481 44 H 5.862599 4.970525 7.982510 6.447430 5.625534 45 H 9.291747 9.602743 2.749722 10.662273 10.943900 46 H 7.394437 6.676408 2.679860 8.657723 8.040740 47 H 11.294662 11.236332 4.664060 12.665490 12.616455 48 H 9.813438 8.882864 4.639856 11.050967 10.217132 21 22 23 24 25 21 C 0.000000 22 C 6.939872 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829245 2.544865 9.850680 0.000000 25 C 2.098493 7.726475 5.711968 7.948399 0.000000 26 C 8.877198 3.035532 11.155167 1.407115 9.067919 27 C 7.977365 3.786964 9.813498 1.406565 7.738815 28 C 9.904020 4.421827 12.262283 2.431996 9.878268 29 C 9.103237 4.971238 11.050372 2.432367 8.668886 30 C 10.013358 5.234326 12.222438 2.813037 9.702594 31 C 11.233162 6.642328 13.495429 4.244750 10.769666 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206483 3.878613 6.150667 4.666775 3.883868 34 H 2.655748 4.670644 5.116852 6.078346 4.152483 35 H 6.452474 4.889329 5.753961 4.937972 6.579966 36 H 6.207438 5.794686 4.346025 6.429292 6.650975 37 H 7.053861 4.629774 5.959652 5.384815 7.646226 38 H 3.704293 5.724641 5.156100 5.649573 3.172739 39 H 4.723206 7.343027 3.376873 7.483341 4.339569 40 H 5.104223 8.546823 2.165152 10.016716 6.404860 41 H 5.822751 9.490290 2.146821 9.898800 5.619299 42 H 1.080736 7.009624 5.209695 8.222033 3.157344 43 H 7.687288 1.079842 9.870387 2.952234 8.541916 44 H 3.143247 8.543543 6.314241 8.509151 1.081153 45 H 9.040815 2.737798 11.398047 2.167582 9.458922 46 H 7.373370 4.053389 8.911936 2.150086 7.029105 47 H 10.757132 5.080139 13.251012 3.414197 10.791272 48 H 9.418675 5.912399 11.202708 3.414756 8.755785 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541877 8.419835 33 H 5.751442 4.969856 6.850351 6.206458 7.053716 34 H 7.111144 6.530320 8.327091 7.835527 8.654859 35 H 6.278480 4.732848 7.223825 5.923406 7.078352 36 H 7.726447 6.404363 8.791229 7.649916 8.764956 37 H 6.548064 5.585562 7.652556 6.843477 7.788466 38 H 6.978002 5.294902 7.828804 6.367329 7.569203 39 H 8.874044 7.086669 9.762548 8.163983 9.453066 40 H 11.187053 10.279572 12.426381 11.612953 12.629386 41 H 11.281850 9.556426 12.219915 10.639982 11.934480 42 H 9.202222 8.531776 10.309922 9.714351 10.550356 43 H 2.925389 4.330673 4.264607 5.333172 5.312876 44 H 9.625774 8.149266 10.322738 8.955515 10.020554 45 H 1.084447 3.408720 2.132062 3.878705 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371004 3.258471 0.000000 34 H 10.015321 2.626676 1.778357 0.000000 35 H 8.323589 3.063800 4.285345 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551942 1.775492 37 H 9.102873 2.479090 4.868258 4.902487 1.773788 38 H 8.734746 4.050846 2.617916 3.475170 3.509057 39 H 10.603453 4.332201 4.555523 4.593098 3.573698 40 H 13.989387 4.506357 6.160430 4.656749 6.460750 41 H 13.082479 5.818783 6.625669 6.125802 5.584101 42 H 11.816766 4.953044 3.588875 2.556543 6.884705 43 H 6.650396 5.160836 4.728043 5.461427 5.941636 44 H 10.988795 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864848 5.947493 7.128804 6.743569 46 H 4.604688 5.593548 4.493821 6.030769 3.873489 47 H 2.681454 8.978771 7.732663 9.162528 8.243668 48 H 2.681888 8.068776 6.699157 8.358006 6.136574 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736508 2.437529 0.000000 40 H 4.958317 6.157150 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532607 5.381973 4.737899 43 H 6.825423 5.583468 6.725469 8.406026 9.388535 44 H 7.341775 8.396521 3.699606 4.735680 7.230590 45 H 8.036345 6.761532 7.502155 9.376742 11.223369 46 H 5.574390 4.970661 4.392931 6.073582 9.528906 47 H 9.776815 8.567569 8.855648 10.818036 13.326399 48 H 7.894942 7.254243 6.452421 8.137907 11.955071 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536961 7.685631 0.000000 44 H 5.904995 4.173174 9.360454 0.000000 45 H 11.717493 9.243563 2.261375 10.099016 0.000000 46 H 8.541903 7.991317 4.803786 7.415974 4.302299 47 H 13.269027 11.115774 4.711869 11.241883 2.453859 48 H 10.584799 10.119127 6.354714 8.923458 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374671866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2279 2120. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3164 612. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000591 -0.000002602 -0.000001907 2 9 0.000000376 -0.000002389 -0.000000502 3 9 -0.000000050 0.000000573 -0.000000092 4 8 -0.000000221 0.000001248 0.000000499 5 7 0.000000030 -0.000001180 0.000002592 6 7 0.000000101 -0.000000013 -0.000001191 7 7 -0.000000578 0.000000104 0.000003321 8 7 -0.000000381 -0.000001100 0.000004509 9 7 -0.000000380 0.000002915 -0.000000043 10 6 0.000000021 -0.000000046 0.000000204 11 6 0.000000218 -0.000000366 -0.000001459 12 6 0.000000050 -0.000001207 0.000001157 13 6 0.000000016 0.000000114 -0.000000082 14 6 0.000000202 0.000000863 -0.000002557 15 6 0.000000381 -0.000000972 -0.000001562 16 6 0.000000107 -0.000001062 -0.000000337 17 6 -0.000000309 0.000001420 0.000000283 18 6 0.000000214 -0.000000828 -0.000001283 19 6 0.000000105 -0.000000923 -0.000000392 20 6 -0.000000269 0.000001582 0.000000350 21 6 -0.000000161 -0.000001925 0.000003345 22 6 0.000000524 -0.000002299 -0.000001711 23 6 0.000000046 0.000000449 -0.000000112 24 6 0.000000106 -0.000000022 -0.000001121 25 6 -0.000000605 0.000000088 0.000004755 26 6 0.000000382 -0.000000678 -0.000001255 27 6 -0.000000125 0.000001454 -0.000000700 28 6 0.000000121 0.000000070 -0.000001069 29 6 -0.000000188 0.000002175 -0.000000283 30 6 -0.000000097 0.000001506 -0.000000531 31 6 -0.000000362 0.000002249 -0.000000252 32 1 0.000000425 -0.000001328 -0.000001853 33 1 0.000000000 -0.000001313 0.000001264 34 1 0.000000212 -0.000002350 0.000000816 35 1 0.000000030 0.000001815 -0.000002182 36 1 0.000000143 0.000001212 -0.000002568 37 1 0.000000362 0.000000579 -0.000003611 38 1 -0.000000355 0.000001305 0.000001582 39 1 -0.000000369 0.000002332 0.000000600 40 1 0.000000328 -0.000001848 -0.000000612 41 1 -0.000000413 0.000002635 0.000000525 42 1 -0.000000053 -0.000002975 0.000003217 43 1 0.000000643 -0.000003024 -0.000001923 44 1 -0.000000774 0.000000817 0.000005410 45 1 0.000000428 -0.000001823 -0.000001626 46 1 -0.000000199 0.000001940 -0.000000451 47 1 0.000000183 -0.000000475 -0.000001177 48 1 -0.000000453 0.000003302 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005410 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000039 Search for a local minimum. Step number 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= -3.50D-11 DEPred=-2.46D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.17785341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -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 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.175885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785099 2.573017 2 9 0 -3.575948 -1.125951 1.748582 3 9 0 -7.051385 -1.125027 -1.411092 4 8 0 -0.882147 0.266436 -1.285298 5 7 0 -2.115590 2.064144 0.705495 6 7 0 1.549895 -1.023392 0.242610 7 7 0 -1.794343 2.768365 -0.416004 8 7 0 -3.442147 3.817352 0.726051 9 7 0 8.661453 1.011314 -1.651986 10 6 0 -1.571929 -0.220249 -0.149366 11 6 0 -0.893978 -1.578998 0.258536 12 6 0 -1.436426 0.809747 1.008314 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817069 -2.549940 -0.934177 15 6 0 0.478253 -1.405637 0.870547 16 6 0 -3.986882 -0.904011 0.469162 17 6 0 -3.548263 -0.266489 -1.777162 18 6 0 2.663828 -0.995033 1.065036 19 6 0 -5.327199 -1.132321 0.191429 20 6 0 -4.886032 -0.481844 -2.108335 21 6 0 -3.098637 2.706285 1.366349 22 6 0 2.423532 -1.376952 2.363748 23 6 0 -5.753534 -0.911339 -1.112619 24 6 0 3.958284 -0.571921 0.500203 25 6 0 -2.620977 3.804830 -0.356646 26 6 0 5.141467 -0.594456 1.261480 27 6 0 4.024919 -0.131221 -0.833876 28 6 0 6.350353 -0.188776 0.714240 29 6 0 5.229244 0.276397 -1.392262 30 6 0 6.403532 0.251205 -0.620690 31 6 0 7.648659 0.670282 -1.189756 32 1 0 -1.535274 -2.019415 1.026516 33 1 0 -0.376974 1.023143 1.163582 34 1 0 -1.864330 0.423987 1.932568 35 1 0 -0.165981 -2.147814 -1.711260 36 1 0 -1.809391 -2.719936 -1.358767 37 1 0 -0.415366 -3.512146 -0.605490 38 1 0 -1.066906 1.224722 -1.353728 39 1 0 -2.850955 0.060745 -2.538579 40 1 0 -6.007421 -1.468681 0.964108 41 1 0 -5.253116 -0.322712 -3.115601 42 1 0 -3.519733 2.338879 2.291380 43 1 0 3.112717 -1.438321 3.192794 44 1 0 -2.623612 4.572573 -1.117865 45 1 0 5.124523 -0.935508 2.290763 46 1 0 3.116995 -0.112125 -1.424294 47 1 0 7.255035 -0.211812 1.311677 48 1 0 5.267169 0.615153 -2.421822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155651 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343476 8.759399 3.148490 4.814865 7 N 6.016604 4.798463 6.617038 2.801325 1.362676 8 N 7.243453 5.049725 6.482368 4.817482 2.198617 9 N 9.385264 12.879664 15.859232 9.579645 11.082004 10 C 3.912036 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743190 2.978671 6.412849 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103213 6.412840 2.838925 5.066009 15 C 1.767061 4.157610 7.872742 3.048637 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308919 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278470 10.026638 4.437264 5.686006 19 C 6.570217 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155527 4.698409 21 C 6.043807 3.880717 6.165821 4.230475 1.347388 22 C 1.724365 6.036158 10.202300 5.190740 5.932501 23 C 7.535932 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657026 11.188019 5.226914 6.624419 25 C 7.160304 5.445784 6.711472 4.050451 2.100844 26 C 4.724800 8.747176 12.493590 6.596298 7.748687 27 C 4.999352 8.088990 11.135768 4.943805 6.700384 28 C 6.102536 10.023952 13.601477 7.517608 8.760588 29 C 6.319481 9.453195 12.360347 6.112335 7.844948 30 C 6.795676 10.348915 13.548193 7.315945 8.810275 31 C 8.223336 11.741044 14.810922 8.540895 10.043675 32 H 2.778626 2.341796 6.096666 3.316048 4.137061 33 H 3.341912 3.897982 7.469360 2.612436 2.077573 34 H 3.490574 2.316418 6.362785 3.368110 2.063723 35 H 4.398457 4.964131 6.967423 2.554005 5.232807 36 H 4.789701 3.913711 5.479505 3.127874 5.219421 37 H 3.803960 4.607045 7.098174 3.867519 5.975321 38 H 5.274527 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342910 3.883090 40 H 6.964491 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950937 3.507539 6.178956 4.903519 2.135913 43 H 2.456338 6.849931 11.162566 6.238464 6.766765 44 H 8.093217 6.449546 7.221759 4.647962 3.142443 45 H 4.454132 8.719428 12.727622 7.093163 7.995638 46 H 4.932210 7.475994 10.218713 4.019424 6.054098 47 H 6.799630 10.878269 14.591816 8.554925 9.662094 48 H 7.142310 9.930984 12.481850 6.263177 8.147688 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674200 12.650140 0.000000 10 C 3.247225 3.008716 4.535008 10.416176 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586756 2.448054 3.626056 10.444376 1.555466 13 C 4.697322 3.474568 4.468208 11.870329 1.542535 14 C 3.052489 5.432120 7.084476 10.150869 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542696 4.367733 4.759622 12.967194 2.584977 17 C 5.535665 3.760229 4.791148 12.277035 2.560811 18 C 1.384932 6.019296 7.781831 6.883251 4.474003 19 C 6.878147 5.297678 5.323392 14.271500 3.879442 20 C 6.873236 4.794412 5.348050 13.637160 3.858662 21 C 6.064827 2.209483 1.327574 12.258996 3.632193 22 C 2.321093 6.534611 8.004314 7.793689 4.859775 23 C 7.428949 5.449833 5.575279 14.552641 4.346410 24 C 2.463842 6.714883 8.607155 5.409099 5.579325 25 C 6.408354 1.327067 1.358938 11.695078 4.164700 26 C 3.757855 7.888471 9.665877 4.843251 6.870241 27 C 2.842628 6.515061 8.589626 4.844805 5.639254 28 C 4.895244 8.738318 10.580277 3.518583 7.969276 29 C 4.230824 7.516233 9.603054 3.519605 6.931623 30 C 5.091923 8.578061 10.557865 2.596063 8.003274 31 C 6.489617 9.704171 11.686760 1.164350 9.321733 32 H 3.335391 5.007076 6.147707 10.969636 2.149660 33 H 2.957925 2.747694 4.170650 9.466822 2.167435 34 H 4.075266 3.319156 3.931936 11.134904 2.198860 35 H 2.833048 5.338358 7.228898 9.375883 2.851616 36 H 4.089923 5.568705 7.053262 11.119657 2.787019 37 H 3.282593 6.432907 8.040893 10.195366 3.518846 38 H 3.801309 1.947133 4.085216 9.735269 1.947684 39 H 5.317692 3.599022 5.011928 11.585559 2.724556 40 H 7.604726 6.132478 5.880429 15.105303 4.740464 41 H 7.619022 5.367094 5.931107 14.054786 4.728656 42 H 6.418991 3.239036 2.154567 12.872212 4.037364 43 H 3.364248 7.402625 8.756321 7.762801 5.882146 44 H 7.112235 2.106055 2.154156 11.845697 5.001517 45 H 4.120755 8.301564 9.920980 5.643160 7.162981 46 H 2.462678 5.782311 7.942741 5.661711 4.860365 47 H 5.860904 9.682850 11.445822 3.501049 8.947068 48 H 4.858205 7.650136 9.798744 3.502963 7.255013 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511117 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480238 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859826 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205054 21 C 4.944838 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638764 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591966 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730866 8.383478 6.644469 4.749359 27 C 5.242611 5.839981 7.099694 5.413418 4.136185 28 C 7.390583 7.856046 9.488038 7.724267 5.998894 29 C 6.607683 7.104815 8.370359 6.689986 5.524623 30 C 7.574717 8.026865 9.489833 7.751242 6.330706 31 C 8.951730 9.348248 10.790281 9.061109 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266244 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806115 3.775407 39 H 3.787132 3.891317 2.134659 3.677836 4.985584 40 H 5.163071 5.107561 3.433475 5.631373 6.486656 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658980 43 H 4.968226 5.524533 7.246712 5.806100 3.512021 44 H 6.536661 4.482066 5.098842 7.350342 7.022418 45 H 6.384856 6.909171 8.651811 6.950477 4.881174 46 H 4.590375 5.244147 6.256779 4.654032 3.728596 47 H 8.329750 8.756547 10.470766 8.698825 6.895259 48 H 7.068122 7.532722 8.616770 7.017752 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349851 6.855402 4.591494 5.043052 22 C 6.701234 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850345 1.474339 9.307501 9.221416 25 C 4.972006 4.410596 7.279356 5.656808 5.155043 26 C 9.167898 9.211531 2.517488 10.536948 10.579181 27 C 8.153776 7.632900 2.490905 9.461266 9.008453 28 C 10.364847 10.207630 3.789930 11.727268 11.589183 29 C 9.476035 8.802698 3.773090 10.767128 10.168899 30 C 10.511090 10.032130 4.287209 11.839921 11.410727 31 C 11.858172 11.251384 5.718908 13.173077 12.621001 32 H 2.750482 3.871109 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650921 5.485967 5.770791 34 H 2.900062 4.132127 4.823945 4.176735 5.126412 35 H 4.571715 3.870860 4.128504 5.593713 5.021156 36 H 3.373482 3.036138 5.372132 4.159159 3.877709 37 H 4.551151 4.660702 4.313694 5.515864 5.606080 38 H 4.047307 2.925771 4.969517 5.108156 4.250591 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831333 7.131291 4.441390 5.401920 43 H 7.622858 8.392991 2.219315 8.962923 9.643485 44 H 5.862605 4.970531 7.982501 6.447437 5.625541 45 H 9.291767 9.602750 2.749721 10.662290 10.943906 46 H 7.394412 6.676377 2.679861 8.657700 8.040712 47 H 11.294675 11.236332 4.664060 12.665501 12.616454 48 H 9.813415 8.882833 4.639856 11.050945 10.217102 21 22 23 24 25 21 C 0.000000 22 C 6.939883 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829238 2.544865 9.850676 0.000000 25 C 2.098493 7.726479 5.711975 7.948384 0.000000 26 C 8.877229 3.035534 11.155170 1.407115 9.067943 27 C 7.977310 3.786963 9.813482 1.406565 7.738745 28 C 9.904041 4.421827 12.262283 2.431996 9.878281 29 C 9.103180 4.971237 11.050354 2.432367 8.668812 30 C 10.013338 5.234325 12.222428 2.813037 9.702562 31 C 11.233137 6.642327 13.495417 4.244750 10.769628 32 H 4.989171 4.227658 4.857721 5.705385 6.083890 33 H 3.206482 3.878620 6.150667 4.666773 3.883867 34 H 2.655749 4.670659 5.116851 6.078350 4.152483 35 H 6.452474 4.889325 5.753955 4.937972 6.579966 36 H 6.207438 5.794684 4.346019 6.429293 6.650977 37 H 7.053863 4.629771 5.959649 5.384821 7.646227 38 H 3.704292 5.724638 5.156101 5.649559 3.172738 39 H 4.723208 7.343024 3.376873 7.483328 4.339573 40 H 5.104230 8.546835 2.165152 10.016719 6.404866 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009639 5.209701 8.222032 3.157343 43 H 7.687299 1.079842 9.870395 2.952233 8.541920 44 H 3.143247 8.543544 6.314248 8.509132 1.081153 45 H 9.040882 2.737800 11.398058 2.167582 9.458982 46 H 7.373277 4.053387 8.911912 2.150086 7.028992 47 H 10.757175 5.080141 13.251016 3.414197 10.791308 48 H 9.418587 5.912397 11.202682 3.414756 8.755675 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751470 4.969815 6.850371 6.206420 7.053707 34 H 7.111173 6.530292 8.327113 7.835501 8.654855 35 H 6.278464 4.732873 7.223814 5.923429 7.078356 36 H 7.726434 6.404383 8.791220 7.649935 8.764960 37 H 6.548044 5.585601 7.652544 6.843514 7.788479 38 H 6.978009 5.294856 7.828805 6.367284 7.569182 39 H 8.874038 7.086643 9.762539 8.163956 9.453047 40 H 11.187064 10.279561 12.426390 11.612942 12.629384 41 H 11.281846 9.556404 12.219906 10.639958 11.934463 42 H 9.202257 8.531728 10.309946 9.714301 10.550342 43 H 2.925390 4.330669 4.264608 5.333168 5.312873 44 H 9.625795 8.149190 10.322747 8.955433 10.020516 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370992 3.258467 0.000000 34 H 10.015315 2.626674 1.778357 0.000000 35 H 8.323595 3.063800 4.285348 4.772424 0.000000 36 H 10.048724 2.501089 4.735473 4.551939 1.775492 37 H 9.102888 2.479090 4.868259 4.902487 1.773788 38 H 8.734722 4.050845 2.617917 3.475169 3.509058 39 H 10.603432 4.332203 4.555523 4.593096 3.573692 40 H 13.989383 4.506362 6.160431 4.656749 6.460746 41 H 13.082459 5.818788 6.625670 6.125801 5.584095 42 H 11.816747 4.953047 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728049 5.461442 5.941632 44 H 10.988749 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864843 5.947548 7.128857 6.743538 46 H 4.604688 5.593553 4.493747 6.030716 3.873539 47 H 2.681454 8.978768 7.732698 9.162564 8.243648 48 H 2.681888 8.068780 6.699100 8.357963 6.136611 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195153 4.736505 2.437529 0.000000 40 H 4.958311 6.157148 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468419 7.229346 4.532606 5.381975 4.737906 43 H 6.825422 5.583465 6.725466 8.406023 9.388550 44 H 7.341777 8.396521 3.699605 4.735685 7.230597 45 H 8.036318 6.761487 7.502179 9.376743 11.223389 46 H 5.574428 4.970730 4.392854 6.073545 9.528887 47 H 9.776798 8.567543 8.855660 10.818032 13.326413 48 H 7.894973 7.254300 6.452356 8.137871 11.955052 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360454 0.000000 45 H 11.717495 9.243634 2.261382 10.099074 0.000000 46 H 8.541875 7.991234 4.803782 7.415853 4.302299 47 H 13.269022 11.115821 4.711871 11.241917 2.453860 48 H 10.584769 10.119049 6.354710 8.923335 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375834449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2537 2103. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000599 -0.000002857 -0.000001950 2 9 0.000000436 -0.000002341 -0.000000720 3 9 -0.000000056 0.000000565 -0.000000111 4 8 -0.000000257 0.000001250 0.000000526 5 7 -0.000000481 -0.000001049 0.000002717 6 7 0.000000225 -0.000000216 -0.000001255 7 7 -0.000000151 0.000000434 0.000003355 8 7 -0.000000357 -0.000001493 0.000004869 9 7 -0.000000245 0.000002952 -0.000000130 10 6 -0.000000005 -0.000000094 -0.000000088 11 6 0.000000275 -0.000000482 -0.000001457 12 6 -0.000000021 -0.000001472 0.000001178 13 6 -0.000000033 0.000000084 0.000000265 14 6 0.000000177 0.000000926 -0.000002453 15 6 0.000000176 -0.000000666 -0.000001400 16 6 0.000000254 -0.000001019 -0.000000280 17 6 -0.000000140 0.000001439 0.000000335 18 6 0.000000346 -0.000000780 -0.000001486 19 6 0.000000242 -0.000000928 -0.000000336 20 6 -0.000000216 0.000001643 0.000000188 21 6 -0.000000234 -0.000001682 0.000003593 22 6 0.000000481 -0.000002099 -0.000001743 23 6 -0.000000199 0.000000375 0.000000040 24 6 0.000000151 -0.000000034 -0.000001048 25 6 -0.000000691 -0.000000039 0.000004349 26 6 0.000000135 -0.000000694 -0.000001297 27 6 -0.000000053 0.000001382 -0.000000524 28 6 0.000000163 0.000000128 -0.000001157 29 6 -0.000000146 0.000002180 -0.000000342 30 6 -0.000000040 0.000001540 -0.000000618 31 6 -0.000000623 0.000002157 -0.000000066 32 1 0.000000364 -0.000001318 -0.000001860 33 1 0.000000051 -0.000001312 0.000001235 34 1 0.000000203 -0.000002313 0.000000844 35 1 0.000000036 0.000001787 -0.000002205 36 1 0.000000176 0.000001196 -0.000002568 37 1 0.000000384 0.000000585 -0.000003636 38 1 -0.000000385 0.000001305 0.000001539 39 1 -0.000000399 0.000002353 0.000000528 40 1 0.000000319 -0.000001843 -0.000000636 41 1 -0.000000405 0.000002650 0.000000475 42 1 0.000000104 -0.000002927 0.000002994 43 1 0.000000634 -0.000003052 -0.000001822 44 1 -0.000000765 0.000000839 0.000005391 45 1 0.000000450 -0.000001766 -0.000001635 46 1 -0.000000211 0.000001909 -0.000000486 47 1 0.000000179 -0.000000451 -0.000001148 48 1 -0.000000444 0.000003248 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005391 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000064 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= -4.64D-11 DEPred=-1.18D-11 R= 3.94D+00 Trust test= 3.94D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.46363568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36898 0.63102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 -0.00000 0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 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-0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 -0.00000 0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 -0.00000 0.00000 -0.00000 0.00815 D103 0.00267 0.00000 -0.00000 0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 -0.00000 -0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 -0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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=-2.080647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785099 2.573010 2 9 0 -3.575943 -1.125958 1.748579 3 9 0 -7.051386 -1.125026 -1.411087 4 8 0 -0.882150 0.266445 -1.285300 5 7 0 -2.115593 2.064143 0.705504 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794349 2.768370 -0.415992 8 7 0 -3.442157 3.817346 0.726068 9 7 0 8.661462 1.011297 -1.651984 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578996 0.258526 12 6 0 -1.436426 0.809746 1.008316 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549931 -0.934191 15 6 0 0.478254 -1.405636 0.870540 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548266 -0.266481 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886036 -0.481836 -2.108332 21 6 0 -3.098641 2.706278 1.366361 22 6 0 2.423529 -1.376949 2.363745 23 6 0 -5.753536 -0.911336 -1.112616 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620987 3.804831 -0.356630 26 6 0 5.141460 -0.594417 1.261494 27 6 0 4.024931 -0.131263 -0.833891 28 6 0 6.350347 -0.188741 0.714255 29 6 0 5.229258 0.276350 -1.392276 30 6 0 6.403537 0.251196 -0.620690 31 6 0 7.648667 0.670268 -1.189755 32 1 0 -1.535273 -2.019417 1.026504 33 1 0 -0.376974 1.023143 1.163582 34 1 0 -1.864327 0.423981 1.932569 35 1 0 -0.165978 -2.147800 -1.711273 36 1 0 -1.809387 -2.719928 -1.358782 37 1 0 -0.415360 -3.512139 -0.605509 38 1 0 -1.066911 1.224730 -1.353726 39 1 0 -2.850962 0.060758 -2.538579 40 1 0 -6.007417 -1.468688 0.964109 41 1 0 -5.253123 -0.322700 -3.115597 42 1 0 -3.519735 2.338866 2.291391 43 1 0 3.112712 -1.438321 3.192792 44 1 0 -2.623626 4.572578 -1.117846 45 1 0 5.124508 -0.935432 2.290788 46 1 0 3.117014 -0.112197 -1.424320 47 1 0 7.255023 -0.211747 1.311703 48 1 0 5.267192 0.615073 -2.421847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668647 4.289490 6.325463 0.000000 5 N 5.155644 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343474 8.759400 3.148495 4.814868 7 N 6.016600 4.798462 6.617038 2.801326 1.362676 8 N 7.243446 5.049721 6.482361 4.817482 2.198617 9 N 9.385265 12.879664 15.859240 9.579655 11.082019 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743183 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686007 19 C 6.570209 2.343426 2.353921 4.888326 4.560271 20 C 7.450214 4.123955 2.364018 4.155528 4.698408 21 C 6.043798 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932496 23 C 7.535926 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188022 5.226920 6.624423 25 C 7.160298 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747165 12.493588 6.596296 7.748670 27 C 4.999353 8.088995 11.135777 4.943823 6.700416 28 C 6.102536 10.023943 13.601477 7.517608 8.760577 29 C 6.319481 9.453201 12.360358 6.112353 7.844980 30 C 6.795677 10.348913 13.548199 7.315954 8.810286 31 C 8.223336 11.741043 14.810930 8.540904 10.043687 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341908 3.897982 7.469359 2.612435 2.077573 34 H 3.490564 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803964 4.607046 7.098176 3.867519 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950926 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238466 6.766759 44 H 8.093213 6.449544 7.221754 4.647963 3.142443 45 H 4.454132 8.719411 12.727617 7.093155 7.995601 46 H 4.932211 7.476007 10.218726 4.019454 6.054154 47 H 6.799630 10.878257 14.591814 8.554922 9.662070 48 H 7.142311 9.930995 12.481864 6.263201 8.147738 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674219 12.650163 0.000000 10 C 3.247228 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586758 2.448054 3.626056 10.444384 1.555467 13 C 4.697324 3.474569 4.468205 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967198 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323386 14.271505 3.879441 20 C 6.873239 4.794412 5.348045 13.637170 3.858662 21 C 6.064830 2.209483 1.327574 12.259012 3.632192 22 C 2.321093 6.534608 8.004309 7.793689 4.859773 23 C 7.428950 5.449834 5.575273 14.552649 4.346410 24 C 2.463842 6.714890 8.607161 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695102 4.164699 26 C 3.757856 7.888456 9.665858 4.843251 6.870236 27 C 2.842627 6.515100 8.589667 4.844805 5.639267 28 C 4.895245 8.738308 10.580265 3.518583 7.969273 29 C 4.230823 7.516272 9.603097 3.519604 6.931636 30 C 5.091923 8.578076 10.557882 2.596063 8.003279 31 C 6.489617 9.704189 11.686781 1.164350 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170651 9.466830 2.167435 34 H 4.075265 3.319155 3.931936 11.134908 2.198860 35 H 2.833047 5.338359 7.228897 9.375878 2.851616 36 H 4.089922 5.568706 7.053261 11.119652 2.787020 37 H 3.282589 6.432908 8.040892 10.195355 3.518846 38 H 3.801316 1.947135 4.085216 9.735283 1.947684 39 H 5.317698 3.599023 5.011924 11.585571 2.724557 40 H 7.604725 6.132478 5.880424 15.105306 4.740463 41 H 7.619026 5.367094 5.931102 14.054799 4.728656 42 H 6.418992 3.239036 2.154567 12.872225 4.037363 43 H 3.364248 7.402622 8.756316 7.762803 5.882144 44 H 7.112242 2.106055 2.154156 11.845726 5.001516 45 H 4.120757 8.301529 9.920937 5.643160 7.162969 46 H 2.462675 5.782376 7.942808 5.661710 4.860388 47 H 5.860905 9.682828 11.445795 3.501049 8.947061 48 H 4.858204 7.650195 9.798809 3.502963 7.255032 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934287 4.638758 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296533 6.631042 6.185483 26 C 6.196922 6.730851 8.383474 6.644478 4.749359 27 C 5.242610 5.840003 7.099705 5.413404 4.136185 28 C 7.390584 7.856035 9.488037 7.724273 5.998895 29 C 6.607682 7.104836 8.370371 6.689972 5.524623 30 C 7.574717 8.026871 9.489839 7.751238 6.330706 31 C 8.951730 9.348255 10.790287 9.061104 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022419 45 H 6.384859 6.909141 8.651802 6.950495 4.881175 46 H 4.590373 5.244188 6.256798 4.654004 3.728595 47 H 8.329751 8.756528 10.470761 8.698836 6.895259 48 H 7.068121 7.532755 8.616787 7.017731 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591490 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221421 25 C 4.972002 4.410593 7.279359 5.656805 5.155039 26 C 9.167892 9.211531 2.517488 10.536943 10.579182 27 C 8.153785 7.632913 2.490905 9.461274 9.008465 28 C 10.364842 10.207632 3.789930 11.727265 11.589185 29 C 9.476044 8.802712 3.773090 10.767137 10.168912 30 C 10.511092 10.032139 4.287210 11.839924 11.410736 31 C 11.858175 11.251394 5.718908 13.173081 12.621011 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606082 38 H 4.047306 2.925770 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401916 43 H 7.622851 8.392989 2.219315 8.962916 9.643482 44 H 5.862602 4.970527 7.982506 6.447434 5.625537 45 H 9.291754 9.602745 2.749722 10.662279 10.943902 46 H 7.394428 6.676396 2.679860 8.657714 8.040729 47 H 11.294667 11.236331 4.664060 12.665494 12.616454 48 H 9.813429 8.882852 4.639856 11.050958 10.217120 21 22 23 24 25 21 C 0.000000 22 C 6.939876 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711971 7.948393 0.000000 26 C 8.877209 3.035533 11.155168 1.407115 9.067926 27 C 7.977344 3.786963 9.813491 1.406565 7.738788 28 C 9.904027 4.421827 12.262283 2.431996 9.878272 29 C 9.103215 4.971237 11.050365 2.432367 8.668857 30 C 10.013350 5.234326 12.222434 2.813037 9.702581 31 C 11.233151 6.642328 13.495424 4.244750 10.769650 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878615 6.150667 4.666774 3.883867 34 H 2.655749 4.670650 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704293 5.724640 5.156100 5.649567 3.172739 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822752 9.490291 2.146821 9.898796 5.619301 42 H 1.080736 7.009629 5.209697 8.222033 3.157343 43 H 7.687292 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543543 6.314244 8.509143 1.081153 45 H 9.040840 2.737799 11.398051 2.167582 9.458943 46 H 7.373335 4.053388 8.911927 2.150086 7.029063 47 H 10.757147 5.080140 13.251013 3.414197 10.791284 48 H 9.418642 5.912398 11.202698 3.414756 8.755743 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751452 4.969841 6.850358 6.206444 7.053712 34 H 7.111155 6.530310 8.327099 7.835517 8.654857 35 H 6.278474 4.732857 7.223821 5.923414 7.078353 36 H 7.726442 6.404370 8.791226 7.649923 8.764957 37 H 6.548057 5.585576 7.652552 6.843491 7.788471 38 H 6.978004 5.294884 7.828803 6.367312 7.569194 39 H 8.874041 7.086659 9.762544 8.163972 9.453059 40 H 11.187057 10.279568 12.426384 11.612949 12.629385 41 H 11.281848 9.556417 12.219911 10.639972 11.934473 42 H 9.202235 8.531758 10.309931 9.714332 10.550351 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625781 8.149237 10.322739 8.955483 10.020538 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370999 3.258469 0.000000 34 H 10.015318 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551941 1.775492 37 H 9.102879 2.479090 4.868258 4.902487 1.773788 38 H 8.734736 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332202 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160431 4.656749 6.460749 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816759 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728045 5.461433 5.941634 44 H 10.988776 7.016918 4.780255 5.205038 7.180228 45 H 4.589535 6.864846 5.947513 7.128824 6.743558 46 H 4.604688 5.593550 4.493794 6.030750 3.873508 47 H 2.681454 8.978770 7.732676 9.162541 8.243661 48 H 2.681888 8.068778 6.699136 8.357990 6.136588 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737901 43 H 6.825423 5.583467 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699606 4.735682 7.230593 45 H 8.036335 6.761516 7.502163 9.376742 11.223377 46 H 5.574404 4.970686 4.392902 6.073568 9.528899 47 H 9.776809 8.567559 8.855652 10.818034 13.326404 48 H 7.894954 7.254264 6.452396 8.137893 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685637 0.000000 44 H 5.904998 4.173174 9.360453 0.000000 45 H 11.717494 9.243590 2.261378 10.099036 0.000000 46 H 8.541892 7.991286 4.803784 7.415928 4.302299 47 H 13.269025 11.115791 4.711870 11.241894 2.453859 48 H 10.584787 10.119098 6.354712 8.923411 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375352438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2369 1758. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000640 -0.000002668 -0.000001931 2 9 0.000000409 -0.000002379 -0.000000531 3 9 -0.000000055 0.000000569 -0.000000097 4 8 -0.000000248 0.000001265 0.000000516 5 7 -0.000000071 -0.000001038 0.000002457 6 7 0.000000161 -0.000000057 -0.000001274 7 7 -0.000000518 0.000000131 0.000003484 8 7 -0.000000470 -0.000001103 0.000004635 9 7 -0.000000390 0.000002909 -0.000000046 10 6 -0.000000002 -0.000000041 0.000000122 11 6 0.000000229 -0.000000399 -0.000001494 12 6 -0.000000014 -0.000001214 0.000001168 13 6 0.000000020 0.000000103 0.000000005 14 6 0.000000191 0.000000880 -0.000002527 15 6 0.000000285 -0.000000898 -0.000001456 16 6 0.000000154 -0.000001036 -0.000000371 17 6 -0.000000265 0.000001419 0.000000314 18 6 0.000000246 -0.000000839 -0.000001256 19 6 0.000000128 -0.000000930 -0.000000373 20 6 -0.000000249 0.000001597 0.000000317 21 6 -0.000000110 -0.000002001 0.000003471 22 6 0.000000497 -0.000002240 -0.000001723 23 6 -0.000000009 0.000000437 -0.000000085 24 6 0.000000110 -0.000000027 -0.000001091 25 6 -0.000000517 -0.000000043 0.000004567 26 6 0.000000328 -0.000000691 -0.000001243 27 6 -0.000000113 0.000001441 -0.000000676 28 6 0.000000130 0.000000071 -0.000001061 29 6 -0.000000210 0.000002188 -0.000000333 30 6 -0.000000121 0.000001501 -0.000000526 31 6 -0.000000289 0.000002273 -0.000000268 32 1 0.000000401 -0.000001328 -0.000001848 33 1 0.000000003 -0.000001326 0.000001256 34 1 0.000000215 -0.000002346 0.000000828 35 1 0.000000032 0.000001806 -0.000002189 36 1 0.000000153 0.000001208 -0.000002567 37 1 0.000000371 0.000000577 -0.000003616 38 1 -0.000000356 0.000001295 0.000001564 39 1 -0.000000386 0.000002333 0.000000581 40 1 0.000000324 -0.000001846 -0.000000615 41 1 -0.000000406 0.000002638 0.000000515 42 1 -0.000000027 -0.000002957 0.000003176 43 1 0.000000621 -0.000003034 -0.000001914 44 1 -0.000000783 0.000000857 0.000005387 45 1 0.000000433 -0.000001818 -0.000001637 46 1 -0.000000212 0.000001942 -0.000000460 47 1 0.000000188 -0.000000481 -0.000001170 48 1 -0.000000451 0.000003301 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005387 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000027 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= 5.96D-11 DEPred=-2.08D-11 R=-2.86D+00 Trust test=-2.86D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.17887738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.65314 0.34686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 -0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 -0.00000 0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 0.00000 2.85820 R21 2.06579 0.00000 -0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 -0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 0.00000 1.55745 A2 1.87647 0.00000 -0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 -0.00000 0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 -0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 -0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 -0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 -0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 0.00000 0.00000 1.93079 A12 1.91940 0.00000 0.00000 -0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 0.00000 0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 -0.00000 0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 -0.00000 0.00000 1.89631 A25 1.94211 0.00000 -0.00000 0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 -0.00000 0.00000 0.00000 2.10954 A29 2.02759 -0.00000 -0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 -0.00000 0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 -0.00000 0.00000 0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 -0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 -0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 -0.00000 -0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 -0.00000 0.00000 0.00000 2.16151 A42 2.13331 0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 -0.00000 -0.00000 0.00000 -0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 -0.00000 0.00000 1.99839 A46 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 -0.00000 0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 -0.00000 0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 -0.00000 -0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 -0.00000 0.00000 2.14369 A56 2.20995 -0.00000 -0.00000 0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 -0.00000 0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 -0.00000 0.00000 2.10436 A59 2.25166 -0.00000 -0.00000 0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 -0.00000 0.00000 -0.00000 2.06881 A61 2.08453 0.00000 -0.00000 0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 0.00000 2.12984 A63 2.12516 0.00000 -0.00000 0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 -0.00000 0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 -0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 0.00000 -0.00000 0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 -0.00000 -0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 -0.00000 0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 -0.00000 0.00000 -0.00000 2.11115 A73 2.07465 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3.14102 D98 -0.00213 -0.00000 -0.00000 0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 0.00000 0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 -0.00000 0.00000 0.00815 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 -0.00000 -0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.696697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785098 2.573012 2 9 0 -3.575943 -1.125956 1.748580 3 9 0 -7.051386 -1.125028 -1.411086 4 8 0 -0.882150 0.266443 -1.285301 5 7 0 -2.115593 2.064144 0.705501 6 7 0 1.549897 -1.023392 0.242606 7 7 0 -1.794348 2.768369 -0.415996 8 7 0 -3.442156 3.817347 0.726062 9 7 0 8.661460 1.011299 -1.651984 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578995 0.258528 12 6 0 -1.436426 0.809747 1.008314 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817065 -2.549933 -0.934188 15 6 0 0.478254 -1.405635 0.870541 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548266 -0.266483 -1.777161 18 6 0 2.663828 -0.995031 1.065034 19 6 0 -5.327197 -1.132323 0.191432 20 6 0 -4.886036 -0.481840 -2.108332 21 6 0 -3.098641 2.706279 1.366357 22 6 0 2.423530 -1.376949 2.363746 23 6 0 -5.753535 -0.911338 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620986 3.804830 -0.356636 26 6 0 5.141463 -0.594431 1.261490 27 6 0 4.024928 -0.131249 -0.833885 28 6 0 6.350350 -0.188754 0.714251 29 6 0 5.229255 0.276365 -1.392271 30 6 0 6.403537 0.251198 -0.620689 31 6 0 7.648666 0.670270 -1.189754 32 1 0 -1.535273 -2.019416 1.026506 33 1 0 -0.376974 1.023145 1.163580 34 1 0 -1.864327 0.423983 1.932568 35 1 0 -0.165978 -2.147803 -1.711270 36 1 0 -1.809387 -2.719930 -1.358779 37 1 0 -0.415361 -3.512140 -0.605505 38 1 0 -1.066910 1.224729 -1.353728 39 1 0 -2.850961 0.060754 -2.538579 40 1 0 -6.007417 -1.468687 0.964110 41 1 0 -5.253122 -0.322705 -3.115597 42 1 0 -3.519735 2.338869 2.291387 43 1 0 3.112713 -1.438319 3.192793 44 1 0 -2.623625 4.572576 -1.117853 45 1 0 5.124513 -0.935459 2.290780 46 1 0 3.117009 -0.112172 -1.424311 47 1 0 7.255028 -0.211771 1.311695 48 1 0 5.267186 0.615099 -2.421838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155646 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016601 4.798461 6.617038 2.801326 1.362676 8 N 7.243448 5.049721 6.482361 4.817482 2.198617 9 N 9.385264 12.879663 15.859239 9.579654 11.082016 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743185 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686007 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043800 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624423 25 C 7.160300 5.445781 6.711468 4.050451 2.100844 26 C 4.724800 8.747167 12.493589 6.596299 7.748677 27 C 4.999353 8.088993 11.135775 4.943819 6.700407 28 C 6.102536 10.023944 13.601477 7.517610 8.760583 29 C 6.319481 9.453198 12.360356 6.112349 7.844972 30 C 6.795677 10.348913 13.548198 7.315953 8.810285 31 C 8.223336 11.741042 14.810929 8.540903 10.043685 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341909 3.897981 7.469359 2.612435 2.077573 34 H 3.490565 2.316417 6.362785 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238466 6.766760 44 H 8.093214 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719415 12.727618 7.093160 7.995615 46 H 4.932211 7.476001 10.218724 4.019446 6.054136 47 H 6.799630 10.878259 14.591815 8.554925 9.662080 48 H 7.142311 9.930991 12.481862 6.263195 8.147723 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674216 12.650160 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626056 10.444382 1.555467 13 C 4.697323 3.474568 4.468205 11.870335 1.542534 14 C 3.052487 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967197 2.584976 17 C 5.535669 3.760229 4.791143 12.277044 2.560811 18 C 1.384932 6.019299 7.781833 6.883250 4.474004 19 C 6.878147 5.297678 5.323386 14.271504 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064830 2.209483 1.327574 12.259010 3.632192 22 C 2.321093 6.534609 8.004311 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714890 8.607161 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695099 4.164699 26 C 3.757856 7.888464 9.665867 4.843251 6.870238 27 C 2.842628 6.515089 8.589656 4.844805 5.639264 28 C 4.895245 8.738315 10.580272 3.518583 7.969275 29 C 4.230823 7.516262 9.603086 3.519604 6.931633 30 C 5.091923 8.578075 10.557880 2.596063 8.003278 31 C 6.489617 9.704186 11.686778 1.164350 9.321738 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170651 9.466828 2.167435 34 H 4.075265 3.319155 3.931936 11.134907 2.198860 35 H 2.833047 5.338358 7.228897 9.375879 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282589 6.432908 8.040892 10.195357 3.518846 38 H 3.801316 1.947134 4.085216 9.735281 1.947685 39 H 5.317698 3.599024 5.011925 11.585570 2.724557 40 H 7.604725 6.132478 5.880424 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418992 3.239036 2.154567 12.872223 4.037363 43 H 3.364248 7.402623 8.756318 7.762802 5.882144 44 H 7.112242 2.106055 2.154156 11.845723 5.001516 45 H 4.120756 8.301543 9.920954 5.643160 7.162974 46 H 2.462676 5.782356 7.942787 5.661710 4.860381 47 H 5.860905 9.682838 11.445808 3.501049 8.947064 48 H 4.858204 7.650179 9.798791 3.502963 7.255027 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093241 5.108611 2.803935 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730857 8.383476 6.644474 4.749359 27 C 5.242610 5.839996 7.099703 5.413408 4.136185 28 C 7.390584 7.856039 9.488038 7.724270 5.998895 29 C 6.607682 7.104830 8.370368 6.689976 5.524623 30 C 7.574717 8.026870 9.489838 7.751239 6.330706 31 C 8.951730 9.348254 10.790286 9.061105 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107560 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384858 6.909152 8.651805 6.950489 4.881175 46 H 4.590373 5.244175 6.256793 4.654013 3.728596 47 H 8.329751 8.756535 10.470763 8.698832 6.895259 48 H 7.068121 7.532745 8.616782 7.017737 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855403 4.591490 5.043049 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972002 4.410593 7.279360 5.656805 5.155039 26 C 9.167893 9.211533 2.517488 10.536944 10.579183 27 C 8.153782 7.632911 2.490905 9.461272 9.008463 28 C 10.364844 10.207633 3.789930 11.727266 11.589186 29 C 9.476042 8.802710 3.773090 10.767135 10.168910 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858174 11.251393 5.718907 13.173080 12.621010 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513113 3.650921 5.485966 5.770791 34 H 2.900062 4.132128 4.823941 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021159 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551152 4.660704 4.313692 5.515865 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131289 4.441386 5.401916 43 H 7.622851 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970527 7.982506 6.447434 5.625537 45 H 9.291758 9.602748 2.749722 10.662282 10.943904 46 H 7.394423 6.676392 2.679860 8.657710 8.040726 47 H 11.294669 11.236333 4.664060 12.665496 12.616456 48 H 9.813425 8.882848 4.639856 11.050955 10.217117 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711971 7.948393 0.000000 26 C 8.877218 3.035533 11.155169 1.407115 9.067935 27 C 7.977335 3.786963 9.813489 1.406565 7.738777 28 C 9.904034 4.421827 12.262284 2.431996 9.878279 29 C 9.103206 4.971237 11.050363 2.432367 8.668846 30 C 10.013349 5.234326 12.222434 2.813037 9.702579 31 C 11.233149 6.642327 13.495423 4.244750 10.769648 32 H 4.989170 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878617 6.150667 4.666774 3.883867 34 H 2.655749 4.670651 5.116851 6.078348 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346022 6.429292 6.650976 37 H 7.053862 4.629772 5.959651 5.384817 7.646226 38 H 3.704292 5.724640 5.156101 5.649566 3.172738 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009631 5.209697 8.222033 3.157343 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543544 6.314244 8.509142 1.081153 45 H 9.040856 2.737800 11.398053 2.167582 9.458959 46 H 7.373317 4.053388 8.911923 2.150086 7.029042 47 H 10.757159 5.080140 13.251015 3.414197 10.791296 48 H 9.418626 5.912397 11.202695 3.414756 8.755724 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751459 4.969832 6.850364 6.206436 7.053711 34 H 7.111160 6.530304 8.327104 7.835512 8.654856 35 H 6.278470 4.732862 7.223818 5.923419 7.078354 36 H 7.726439 6.404374 8.791223 7.649927 8.764958 37 H 6.548051 5.585583 7.652547 6.843497 7.788472 38 H 6.978008 5.294877 7.828807 6.367305 7.569193 39 H 8.874043 7.086656 9.762545 8.163970 9.453058 40 H 11.187058 10.279566 12.426385 11.612947 12.629385 41 H 11.281849 9.556416 12.219912 10.639970 11.934472 42 H 9.202243 8.531749 10.309937 9.714323 10.550349 43 H 2.925390 4.330671 4.264608 5.333170 5.312874 44 H 9.625790 8.149225 10.322747 8.955471 10.020535 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258469 0.000000 34 H 10.015317 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102880 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050846 2.617917 3.475170 3.509058 39 H 10.603443 4.332202 4.555524 4.593097 3.573695 40 H 13.989384 4.506359 6.160430 4.656748 6.460748 41 H 13.082470 5.818784 6.625669 6.125802 5.584098 42 H 11.816757 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728046 5.461434 5.941634 44 H 10.988773 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864845 5.947526 7.128834 6.743551 46 H 4.604688 5.593551 4.493778 6.030738 3.873518 47 H 2.681454 8.978769 7.732684 9.162549 8.243656 48 H 2.681888 8.068779 6.699124 8.357981 6.136595 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548891 6.314824 4.798240 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737901 43 H 6.825422 5.583466 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699605 4.735682 7.230593 45 H 8.036329 6.761505 7.502171 9.376745 11.223379 46 H 5.574412 4.970700 4.392888 6.073563 9.528895 47 H 9.776804 8.567552 8.855657 10.818036 13.326406 48 H 7.894960 7.254274 6.452386 8.137889 11.955061 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685639 0.000000 44 H 5.904999 4.173174 9.360454 0.000000 45 H 11.717495 9.243605 2.261379 10.099053 0.000000 46 H 8.541889 7.991269 4.803783 7.415906 4.302299 47 H 13.269026 11.115803 4.711871 11.241907 2.453859 48 H 10.584784 10.119083 6.354712 8.923390 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375852233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1618 860. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2467 955. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000601 -0.000002680 -0.000001928 2 9 0.000000382 -0.000002377 -0.000000569 3 9 -0.000000059 0.000000572 -0.000000099 4 8 -0.000000232 0.000001235 0.000000523 5 7 -0.000000121 -0.000001084 0.000002588 6 7 0.000000164 -0.000000056 -0.000001219 7 7 -0.000000481 0.000000184 0.000003397 8 7 -0.000000408 -0.000001208 0.000004646 9 7 -0.000000437 0.000002892 -0.000000024 10 6 -0.000000005 -0.000000061 0.000000098 11 6 0.000000233 -0.000000403 -0.000001475 12 6 0.000000021 -0.000001263 0.000001177 13 6 -0.000000006 0.000000098 0.000000011 14 6 0.000000197 0.000000884 -0.000002525 15 6 0.000000302 -0.000000898 -0.000001486 16 6 0.000000160 -0.000001046 -0.000000333 17 6 -0.000000239 0.000001426 0.000000322 18 6 0.000000271 -0.000000818 -0.000001339 19 6 0.000000159 -0.000000927 -0.000000355 20 6 -0.000000249 0.000001603 0.000000293 21 6 -0.000000159 -0.000001912 0.000003444 22 6 0.000000517 -0.000002226 -0.000001741 23 6 -0.000000038 0.000000423 -0.000000070 24 6 0.000000127 -0.000000033 -0.000001080 25 6 -0.000000579 0.000000046 0.000004572 26 6 0.000000228 -0.000000693 -0.000001269 27 6 -0.000000139 0.000001408 -0.000000605 28 6 0.000000103 0.000000029 -0.000000921 29 6 -0.000000339 0.000002172 -0.000000396 30 6 -0.000000180 0.000001482 -0.000000511 31 6 -0.000000050 0.000002355 -0.000000375 32 1 0.000000407 -0.000001321 -0.000001853 33 1 0.000000021 -0.000001318 0.000001257 34 1 0.000000215 -0.000002340 0.000000820 35 1 0.000000032 0.000001806 -0.000002189 36 1 0.000000154 0.000001208 -0.000002567 37 1 0.000000370 0.000000581 -0.000003618 38 1 -0.000000371 0.000001301 0.000001570 39 1 -0.000000380 0.000002340 0.000000575 40 1 0.000000321 -0.000001847 -0.000000620 41 1 -0.000000412 0.000002641 0.000000507 42 1 -0.000000001 -0.000002952 0.000003139 43 1 0.000000632 -0.000003034 -0.000001895 44 1 -0.000000778 0.000000840 0.000005397 45 1 0.000000442 -0.000001792 -0.000001640 46 1 -0.000000191 0.000001928 -0.000000465 47 1 0.000000222 -0.000000456 -0.000001162 48 1 -0.000000428 0.000003293 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005397 RMS 0.000001476 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 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= 2.05D-11 DEPred=-3.70D-12 R=-5.54D+00 Trust test=-5.54D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.69312238D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 -0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 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2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 -0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08110 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12105 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96327 -0.00000 0.00000 -0.00000 -0.00000 1.96327 D64 -1.21808 -0.00000 0.00000 -0.00000 -0.00000 -1.21808 D65 -2.13021 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0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.797601D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785101 2.573010 2 9 0 -3.575943 -1.125959 1.748579 3 9 0 -7.051387 -1.125025 -1.411087 4 8 0 -0.882150 0.266444 -1.285300 5 7 0 -2.115591 2.064143 0.705504 6 7 0 1.549896 -1.023392 0.242604 7 7 0 -1.794346 2.768370 -0.415992 8 7 0 -3.442155 3.817347 0.726067 9 7 0 8.661461 1.011299 -1.651984 10 6 0 -1.571930 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258526 12 6 0 -1.436425 0.809745 1.008316 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549932 -0.934191 15 6 0 0.478253 -1.405637 0.870540 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548267 -0.266480 -1.777161 18 6 0 2.663828 -0.995032 1.065033 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886037 -0.481836 -2.108332 21 6 0 -3.098640 2.706278 1.366361 22 6 0 2.423529 -1.376950 2.363745 23 6 0 -5.753536 -0.911336 -1.112616 24 6 0 3.958285 -0.571921 0.500202 25 6 0 -2.620984 3.804831 -0.356631 26 6 0 5.141460 -0.594417 1.261494 27 6 0 4.024930 -0.131263 -0.833891 28 6 0 6.350347 -0.188740 0.714255 29 6 0 5.229257 0.276350 -1.392276 30 6 0 6.403536 0.251197 -0.620689 31 6 0 7.648666 0.670270 -1.189755 32 1 0 -1.535273 -2.019418 1.026504 33 1 0 -0.376973 1.023142 1.163582 34 1 0 -1.864327 0.423981 1.932569 35 1 0 -0.165978 -2.147801 -1.711273 36 1 0 -1.809387 -2.719929 -1.358782 37 1 0 -0.415360 -3.512139 -0.605510 38 1 0 -1.066910 1.224730 -1.353726 39 1 0 -2.850962 0.060758 -2.538578 40 1 0 -6.007417 -1.468688 0.964109 41 1 0 -5.253123 -0.322699 -3.115597 42 1 0 -3.519734 2.338866 2.291390 43 1 0 3.112712 -1.438322 3.192792 44 1 0 -2.623623 4.572578 -1.117847 45 1 0 5.124507 -0.935431 2.290788 46 1 0 3.117014 -0.112197 -1.424320 47 1 0 7.255023 -0.211745 1.311703 48 1 0 5.267191 0.615073 -2.421847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155645 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759400 3.148495 4.814868 7 N 6.016600 4.798463 6.617039 2.801326 1.362676 8 N 7.243447 5.049723 6.482362 4.817481 2.198617 9 N 9.385265 12.879664 15.859240 9.579654 11.082016 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406073 3.868410 12 C 3.743184 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381494 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157605 7.872741 3.048639 4.335278 16 C 5.267596 1.361999 3.602135 3.753326 3.516750 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560272 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043799 3.880715 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932495 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188021 5.226920 6.624421 25 C 7.160299 5.445782 6.711469 4.050451 2.100845 26 C 4.724800 8.747165 12.493588 6.596296 7.748668 27 C 4.999353 8.088995 11.135776 4.943823 6.700414 28 C 6.102536 10.023943 13.601477 7.517608 8.760575 29 C 6.319481 9.453200 12.360357 6.112352 7.844978 30 C 6.795677 10.348913 13.548198 7.315953 8.810284 31 C 8.223336 11.741043 14.810929 8.540903 10.043685 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341908 3.897982 7.469360 2.612435 2.077573 34 H 3.490565 2.316419 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479509 3.127873 5.219423 37 H 3.803964 4.607046 7.098177 3.867518 5.975321 38 H 5.274527 4.630905 6.429509 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950927 3.507537 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238466 6.766758 44 H 8.093213 6.449545 7.221756 4.647962 3.142443 45 H 4.454132 8.719411 12.727617 7.093155 7.995599 46 H 4.932211 7.476006 10.218726 4.019454 6.054152 47 H 6.799630 10.878256 14.591813 8.554921 9.662068 48 H 7.142311 9.930995 12.481864 6.263200 8.147735 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674215 12.650159 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626056 10.444382 1.555467 13 C 4.697324 3.474569 4.468205 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542696 4.367734 4.759618 12.967197 2.584977 17 C 5.535669 3.760230 4.791143 12.277045 2.560811 18 C 1.384932 6.019297 7.781832 6.883251 4.474003 19 C 6.878147 5.297679 5.323388 14.271505 3.879441 20 C 6.873239 4.794413 5.348045 13.637169 3.858662 21 C 6.064830 2.209483 1.327574 12.259010 3.632192 22 C 2.321093 6.534607 8.004308 7.793690 4.859773 23 C 7.428950 5.449835 5.575274 14.552648 4.346410 24 C 2.463842 6.714888 8.607160 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695098 4.164699 26 C 3.757856 7.888453 9.665856 4.843251 6.870235 27 C 2.842627 6.515097 8.589665 4.844805 5.639267 28 C 4.895245 8.738305 10.580262 3.518583 7.969272 29 C 4.230823 7.516269 9.603094 3.519605 6.931636 30 C 5.091923 8.578073 10.557879 2.596063 8.003278 31 C 6.489618 9.704185 11.686778 1.164350 9.321738 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170652 9.466828 2.167435 34 H 4.075265 3.319155 3.931936 11.134907 2.198860 35 H 2.833047 5.338358 7.228896 9.375879 2.851616 36 H 4.089922 5.568707 7.053261 11.119652 2.787020 37 H 3.282589 6.432908 8.040892 10.195356 3.518846 38 H 3.801316 1.947135 4.085216 9.735282 1.947685 39 H 5.317698 3.599024 5.011924 11.585571 2.724557 40 H 7.604725 6.132479 5.880425 15.105306 4.740463 41 H 7.619026 5.367095 5.931101 14.054798 4.728656 42 H 6.418992 3.239036 2.154567 12.872223 4.037363 43 H 3.364248 7.402621 8.756315 7.762803 5.882143 44 H 7.112241 2.106055 2.154156 11.845721 5.001516 45 H 4.120757 8.301526 9.920935 5.643160 7.162969 46 H 2.462675 5.782374 7.942806 5.661711 4.860387 47 H 5.860905 9.682825 11.445792 3.501050 8.947060 48 H 4.858204 7.650192 9.798807 3.502963 7.255031 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638758 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364138 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196922 6.730850 8.383474 6.644478 4.749359 27 C 5.242610 5.840002 7.099705 5.413403 4.136185 28 C 7.390584 7.856034 9.488036 7.724273 5.998895 29 C 6.607682 7.104835 8.370370 6.689972 5.524622 30 C 7.574717 8.026870 9.489838 7.751238 6.330706 31 C 8.951730 9.348254 10.790286 9.061105 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421965 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524526 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098840 7.350341 7.022419 45 H 6.384859 6.909140 8.651802 6.950496 4.881176 46 H 4.590372 5.244187 6.256798 4.654004 3.728595 47 H 8.329751 8.756527 10.470760 8.698837 6.895259 48 H 7.068120 7.532754 8.616786 7.017731 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349848 6.855401 4.591491 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972004 4.410593 7.279358 5.656806 5.155039 26 C 9.167891 9.211531 2.517488 10.536942 10.579181 27 C 8.153784 7.632912 2.490905 9.461274 9.008464 28 C 10.364842 10.207631 3.789930 11.727264 11.589185 29 C 9.476044 8.802711 3.773090 10.767136 10.168911 30 C 10.511092 10.032138 4.287210 11.839923 11.410735 31 C 11.858175 11.251393 5.718908 13.173080 12.621010 32 H 2.750480 3.871107 4.322418 3.982835 4.839315 33 H 4.150612 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036141 5.372132 4.159164 3.877713 37 H 4.551153 4.660705 4.313692 5.515866 5.606082 38 H 4.047306 2.925770 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831330 7.131288 4.441386 5.401916 43 H 7.622851 8.392989 2.219315 8.962916 9.643482 44 H 5.862603 4.970527 7.982504 6.447435 5.625538 45 H 9.291754 9.602745 2.749722 10.662279 10.943902 46 H 7.394427 6.676396 2.679860 8.657714 8.040729 47 H 11.294667 11.236331 4.664060 12.665494 12.616454 48 H 9.813429 8.882851 4.639856 11.050958 10.217119 21 22 23 24 25 21 C 0.000000 22 C 6.939876 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726475 5.711972 7.948390 0.000000 26 C 8.877208 3.035533 11.155167 1.407115 9.067924 27 C 7.977343 3.786963 9.813491 1.406565 7.738785 28 C 9.904025 4.421827 12.262283 2.431996 9.878268 29 C 9.103213 4.971238 11.050365 2.432367 8.668854 30 C 10.013348 5.234326 12.222434 2.813037 9.702578 31 C 11.233149 6.642328 13.495423 4.244750 10.769647 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878614 6.150667 4.666772 3.883867 34 H 2.655749 4.670650 5.116851 6.078347 4.152483 35 H 6.452473 4.889328 5.753958 4.937972 6.579965 36 H 6.207439 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704292 5.724639 5.156100 5.649566 3.172738 39 H 4.723205 7.343026 3.376873 7.483336 4.339570 40 H 5.104227 8.546827 2.165152 10.016717 6.404864 41 H 5.822752 9.490290 2.146821 9.898795 5.619302 42 H 1.080737 7.009629 5.209697 8.222032 3.157344 43 H 7.687291 1.079842 9.870390 2.952233 8.541916 44 H 3.143247 8.543542 6.314245 8.509140 1.081153 45 H 9.040838 2.737799 11.398051 2.167582 9.458940 46 H 7.373333 4.053388 8.911926 2.150086 7.029060 47 H 10.757145 5.080140 13.251013 3.414197 10.791281 48 H 9.418639 5.912398 11.202697 3.414756 8.755740 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101350 7.541877 8.419836 33 H 5.751451 4.969839 6.850357 6.206442 7.053711 34 H 7.111154 6.530309 8.327099 7.835516 8.654856 35 H 6.278474 4.732857 7.223821 5.923414 7.078354 36 H 7.726442 6.404370 8.791226 7.649923 8.764958 37 H 6.548057 5.585576 7.652552 6.843490 7.788471 38 H 6.978003 5.294883 7.828802 6.367310 7.569193 39 H 8.874041 7.086658 9.762543 8.163972 9.453058 40 H 11.187057 10.279567 12.426384 11.612948 12.629385 41 H 11.281848 9.556417 12.219911 10.639971 11.934472 42 H 9.202234 8.531757 10.309929 9.714330 10.550349 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625778 8.149234 10.322736 8.955479 10.020534 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258469 0.000000 34 H 10.015318 2.626676 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551942 1.775492 37 H 9.102879 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332202 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160431 4.656749 6.460749 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816757 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728044 5.461432 5.941634 44 H 10.988771 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947512 7.128823 6.743558 46 H 4.604688 5.593550 4.493793 6.030749 3.873507 47 H 2.681454 8.978770 7.732674 9.162541 8.243661 48 H 2.681888 8.068778 6.699134 8.357989 6.136588 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195155 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381973 4.737902 43 H 6.825423 5.583467 6.725467 8.406024 9.388541 44 H 7.341776 8.396521 3.699605 4.735682 7.230595 45 H 8.036335 6.761516 7.502162 9.376742 11.223377 46 H 5.574404 4.970686 4.392901 6.073567 9.528898 47 H 9.776809 8.567560 8.855650 10.818033 13.326404 48 H 7.894953 7.254264 6.452395 8.137892 11.955063 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685637 0.000000 44 H 5.904999 4.173174 9.360452 0.000000 45 H 11.717493 9.243589 2.261378 10.099033 0.000000 46 H 8.541892 7.991285 4.803784 7.415925 4.302299 47 H 13.269024 11.115790 4.711870 11.241890 2.453859 48 H 10.584786 10.119096 6.354713 8.923407 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375436919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3280 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2324 1706. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000574 -0.000002639 -0.000001931 2 9 0.000000396 -0.000002362 -0.000000611 3 9 -0.000000074 0.000000567 -0.000000104 4 8 -0.000000222 0.000001273 0.000000496 5 7 -0.000000199 -0.000000990 0.000002629 6 7 0.000000150 -0.000000055 -0.000001215 7 7 -0.000000430 0.000000145 0.000003240 8 7 -0.000000415 -0.000001270 0.000004718 9 7 -0.000000358 0.000002919 -0.000000057 10 6 -0.000000004 -0.000000059 0.000000100 11 6 0.000000237 -0.000000406 -0.000001469 12 6 0.000000039 -0.000001284 0.000001175 13 6 -0.000000027 0.000000102 0.000000024 14 6 0.000000193 0.000000875 -0.000002541 15 6 0.000000319 -0.000000925 -0.000001473 16 6 0.000000177 -0.000001049 -0.000000286 17 6 -0.000000225 0.000001427 0.000000324 18 6 0.000000265 -0.000000788 -0.000001351 19 6 0.000000173 -0.000000925 -0.000000347 20 6 -0.000000256 0.000001604 0.000000279 21 6 -0.000000202 -0.000001914 0.000003461 22 6 0.000000516 -0.000002274 -0.000001717 23 6 -0.000000037 0.000000426 -0.000000066 24 6 0.000000149 -0.000000018 -0.000001083 25 6 -0.000000537 0.000000015 0.000004626 26 6 0.000000274 -0.000000687 -0.000001280 27 6 -0.000000098 0.000001427 -0.000000637 28 6 0.000000115 0.000000068 -0.000001051 29 6 -0.000000197 0.000002181 -0.000000316 30 6 -0.000000113 0.000001513 -0.000000561 31 6 -0.000000382 0.000002240 -0.000000229 32 1 0.000000405 -0.000001321 -0.000001850 33 1 0.000000017 -0.000001312 0.000001257 34 1 0.000000202 -0.000002346 0.000000820 35 1 0.000000024 0.000001806 -0.000002176 36 1 0.000000153 0.000001210 -0.000002566 37 1 0.000000363 0.000000584 -0.000003613 38 1 -0.000000356 0.000001303 0.000001579 39 1 -0.000000380 0.000002333 0.000000577 40 1 0.000000323 -0.000001847 -0.000000620 41 1 -0.000000417 0.000002640 0.000000501 42 1 0.000000003 -0.000002936 0.000003108 43 1 0.000000644 -0.000003037 -0.000001898 44 1 -0.000000774 0.000000836 0.000005389 45 1 0.000000440 -0.000001815 -0.000001643 46 1 -0.000000203 0.000001943 -0.000000462 47 1 0.000000201 -0.000000477 -0.000001170 48 1 -0.000000446 0.000003298 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001477 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 0.000000021 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 Trust test= 0.00D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.28342261D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87050 -0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 -0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 -0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 -0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79575 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 0.00000 0.00000 0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D13 2.12956 -0.00000 0.00000 0.00000 0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 0.00000 0.00000 -2.06334 D15 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D16 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D19 0.02357 0.00000 0.00000 -0.00000 -0.00000 0.02356 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00500 0.00000 0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D24 0.00611 -0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 -0.00000 0.00000 -0.00000 -0.00000 -0.92237 D31 1.25291 -0.00000 0.00000 -0.00000 -0.00000 1.25290 D32 -2.98310 0.00000 0.00000 -0.00000 -0.00000 -2.98311 D33 -2.99005 -0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 0.00000 -0.00000 -0.00000 1.23239 D36 1.17194 0.00000 0.00000 -0.00000 -0.00000 1.17194 D37 -2.93598 -0.00000 0.00000 -0.00000 -0.00000 -2.93598 D38 -0.88880 0.00000 0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 0.00000 0.00000 0.00000 0.00000 1.14987 D40 -0.93642 0.00000 0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03654 -0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08646 D43 1.11043 0.00000 0.00000 0.00000 0.00000 1.11043 D44 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 -0.00000 0.00000 0.00000 0.00000 -0.97639 D46 -3.06268 -0.00000 0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 -0.00000 0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 0.00000 0.00000 0.00000 0.00000 -3.10015 D49 0.04647 0.00000 0.00000 0.00000 0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 D54 1.12803 0.00000 0.00000 0.00000 0.00000 1.12803 D55 -0.97687 0.00000 0.00000 0.00000 0.00000 -0.97687 D56 -3.06376 0.00000 0.00000 0.00000 0.00000 -3.06376 D57 -1.08110 -0.00000 0.00000 0.00000 0.00000 -1.08109 D58 3.09719 -0.00000 0.00000 0.00000 0.00000 3.09719 D59 1.01030 -0.00000 0.00000 0.00000 0.00000 1.01030 D60 -3.12105 0.00000 0.00000 0.00000 0.00000 -3.12104 D61 1.05724 0.00000 0.00000 0.00000 0.00000 1.05724 D62 -1.02965 0.00000 0.00000 0.00000 0.00000 -1.02965 D63 1.96327 0.00000 0.00000 0.00000 0.00000 1.96327 D64 -1.21808 0.00000 0.00000 0.00000 0.00000 -1.21808 D65 -2.13021 0.00000 0.00000 0.00000 0.00000 -2.13020 D66 0.97162 0.00000 0.00000 0.00000 0.00000 0.97163 D67 -0.07372 0.00000 0.00000 0.00000 0.00000 -0.07371 D68 3.02812 0.00000 0.00000 0.00000 0.00000 3.02812 D69 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D71 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D72 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 0.00000 0.00000 -3.12971 D77 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 0.00000 0.00000 0.00291 D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D83 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 -0.00000 0.00000 0.00001 0.00001 -3.13864 D87 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07701 0.00000 0.00000 0.00004 0.00004 -3.07697 D90 0.06524 0.00000 0.00000 0.00004 0.00004 0.06528 D91 0.06712 0.00000 0.00000 0.00004 0.00004 0.06717 D92 -3.07382 0.00000 0.00000 0.00004 0.00004 -3.07377 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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 0.000028 0.000004 NO Predicted change in Energy=-6.570413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785096 2.573017 2 9 0 -3.575945 -1.125949 1.748583 3 9 0 -7.051385 -1.125031 -1.411088 4 8 0 -0.882148 0.266437 -1.285300 5 7 0 -2.115592 2.064145 0.705493 6 7 0 1.549896 -1.023391 0.242610 7 7 0 -1.794346 2.768365 -0.416006 8 7 0 -3.442152 3.817351 0.726048 9 7 0 8.661455 1.011311 -1.651984 10 6 0 -1.571929 -0.220247 -0.149367 11 6 0 -0.893978 -1.578996 0.258535 12 6 0 -1.436426 0.809749 1.008312 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817067 -2.549938 -0.934177 15 6 0 0.478254 -1.405635 0.870547 16 6 0 -3.986881 -0.904010 0.469163 17 6 0 -3.548264 -0.266490 -1.777162 18 6 0 2.663828 -0.995031 1.065037 19 6 0 -5.327198 -1.132321 0.191432 20 6 0 -4.886033 -0.481847 -2.108334 21 6 0 -3.098639 2.706285 1.366347 22 6 0 2.423532 -1.376949 2.363749 23 6 0 -5.753534 -0.911341 -1.112616 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620982 3.804829 -0.356649 26 6 0 5.141469 -0.594466 1.261478 27 6 0 4.024918 -0.131213 -0.833873 28 6 0 6.350355 -0.188786 0.714239 29 6 0 5.229244 0.276405 -1.392258 30 6 0 6.403533 0.251204 -0.620689 31 6 0 7.648662 0.670279 -1.189754 32 1 0 -1.535274 -2.019413 1.026515 33 1 0 -0.376974 1.023147 1.163579 34 1 0 -1.864329 0.423989 1.932566 35 1 0 -0.165979 -2.147813 -1.711260 36 1 0 -1.809389 -2.719936 -1.358767 37 1 0 -0.415364 -3.512145 -0.605490 38 1 0 -1.066907 1.224723 -1.353730 39 1 0 -2.850957 0.060743 -2.538580 40 1 0 -6.007419 -1.468681 0.964111 41 1 0 -5.253118 -0.322716 -3.115600 42 1 0 -3.519734 2.338879 2.291378 43 1 0 3.112716 -1.438318 3.192795 44 1 0 -2.623619 4.572572 -1.117869 45 1 0 5.124526 -0.935525 2.290758 46 1 0 3.116994 -0.112109 -1.424289 47 1 0 7.255039 -0.211830 1.311673 48 1 0 5.267169 0.615167 -2.421816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463827 0.000000 3 F 8.794693 4.697042 0.000000 4 O 4.668649 4.289491 6.325464 0.000000 5 N 5.155651 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759399 3.148492 4.814866 7 N 6.016605 4.798461 6.617037 2.801325 1.362676 8 N 7.243453 5.049722 6.482365 4.817482 2.198617 9 N 9.385264 12.879662 15.859234 9.579648 11.082008 10 C 3.912036 2.904925 5.695174 1.415275 2.498960 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743190 2.978669 6.412849 2.421378 1.458244 13 C 5.064397 2.381494 4.152692 2.433210 2.950441 14 C 3.921301 4.103213 6.412840 2.838925 5.066009 15 C 1.767061 4.157608 7.872741 3.048638 4.335280 16 C 5.267601 1.361998 3.602135 3.753326 3.516748 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278467 10.026637 4.437266 5.686008 19 C 6.570214 2.343426 2.353921 4.888326 4.560270 20 C 7.450217 4.123955 2.364018 4.155528 4.698408 21 C 6.043806 3.880714 6.165819 4.230475 1.347388 22 C 1.724365 6.036154 10.202299 5.190741 5.932503 23 C 7.535930 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657024 11.188020 5.226916 6.624422 25 C 7.160304 5.445781 6.711470 4.050451 2.100844 26 C 4.724800 8.747175 12.493590 6.596302 7.748695 27 C 4.999352 8.088987 11.135769 4.943805 6.700381 28 C 6.102536 10.023951 13.601478 7.517612 8.760596 29 C 6.319481 9.453192 12.360349 6.112336 7.844947 30 C 6.795676 10.348913 13.548194 7.315948 8.810279 31 C 8.223335 11.741042 14.810924 8.540897 10.043678 32 H 2.778626 2.341794 6.096664 3.316048 4.137060 33 H 3.341913 3.897981 7.469360 2.612436 2.077573 34 H 3.490572 2.316417 6.362785 3.368110 2.063723 35 H 4.398457 4.964131 6.967424 2.554005 5.232808 36 H 4.789700 3.913712 5.479505 3.127874 5.219421 37 H 3.803960 4.607045 7.098173 3.867520 5.975320 38 H 5.274528 4.630904 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507870 2.342911 3.883091 40 H 6.964487 2.577775 2.617161 5.859939 5.262515 41 H 8.406664 5.207530 2.604387 4.775194 5.490167 42 H 5.950935 3.507537 6.178955 4.903519 2.135913 43 H 2.456338 6.849928 11.162564 6.238466 6.766766 44 H 8.093218 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719428 12.727623 7.093168 7.995648 46 H 4.932210 7.475990 10.218714 4.019422 6.054090 47 H 6.799630 10.878269 14.591817 8.554930 9.662104 48 H 7.142310 9.930981 12.481852 6.263176 8.147684 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674205 12.650146 0.000000 10 C 3.247226 3.008716 4.535007 10.416177 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586756 2.448054 3.626055 10.444377 1.555466 13 C 4.697322 3.474567 4.468206 11.870331 1.542534 14 C 3.052489 5.432120 7.084476 10.150868 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367731 4.759619 12.967194 2.584977 17 C 5.535666 3.760229 4.791146 12.277038 2.560811 18 C 1.384932 6.019299 7.781834 6.883250 4.474004 19 C 6.878146 5.297676 5.323389 14.271501 3.879441 20 C 6.873237 4.794411 5.348048 13.637163 3.858662 21 C 6.064828 2.209484 1.327574 12.259000 3.632193 22 C 2.321093 6.534613 8.004316 7.793689 4.859776 23 C 7.428949 5.449832 5.575276 14.552643 4.346410 24 C 2.463842 6.714888 8.607159 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695085 4.164699 26 C 3.757855 7.888481 9.665887 4.843251 6.870243 27 C 2.842628 6.515060 8.589625 4.844805 5.639253 28 C 4.895244 8.738327 10.580287 3.518583 7.969278 29 C 4.230824 7.516233 9.603054 3.519604 6.931623 30 C 5.091923 8.578067 10.557870 2.596063 8.003275 31 C 6.489617 9.704177 11.686766 1.164350 9.321734 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957926 2.747694 4.170651 9.466823 2.167435 34 H 4.075266 3.319155 3.931936 11.134904 2.198860 35 H 2.833048 5.338358 7.228898 9.375883 2.851616 36 H 4.089923 5.568705 7.053261 11.119656 2.787020 37 H 3.282593 6.432908 8.040892 10.195364 3.518846 38 H 3.801312 1.947133 4.085216 9.735272 1.947684 39 H 5.317694 3.599023 5.011927 11.585563 2.724557 40 H 7.604725 6.132477 5.880426 15.105303 4.740463 41 H 7.619023 5.367094 5.931106 14.054791 4.728656 42 H 6.418992 3.239036 2.154567 12.872215 4.037364 43 H 3.364248 7.402627 8.756323 7.762801 5.882146 44 H 7.112238 2.106055 2.154156 11.845706 5.001516 45 H 4.120754 8.301576 9.920994 5.643160 7.162984 46 H 2.462678 5.782303 7.942733 5.661711 4.860362 47 H 5.860904 9.682862 11.445836 3.501049 8.947071 48 H 4.858206 7.650133 9.798740 3.502963 7.255012 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837468 4.511115 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480239 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859826 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472464 22 C 3.934288 4.638764 6.242210 4.770084 2.452465 23 C 5.093241 5.108611 2.803935 5.204378 6.558387 24 C 4.961558 5.591967 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631042 6.185483 26 C 6.196920 6.730871 8.383480 6.644466 4.749358 27 C 5.242611 5.839978 7.099694 5.413420 4.136186 28 C 7.390583 7.856050 9.488040 7.724264 5.998894 29 C 6.607683 7.104813 8.370359 6.689988 5.524623 30 C 7.574717 8.026866 9.489835 7.751241 6.330706 31 C 8.951730 9.348250 10.790282 9.061108 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806115 3.775409 39 H 3.787132 3.891318 2.134659 3.677836 4.985585 40 H 5.163069 5.107560 3.433475 5.631373 6.486654 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135834 2.885250 3.971678 6.450515 5.658979 43 H 4.968226 5.524533 7.246712 5.806100 3.512021 44 H 6.536661 4.482065 5.098840 7.350342 7.022419 45 H 6.384855 6.909178 8.651814 6.950472 4.881173 46 H 4.590376 5.244141 6.256778 4.654037 3.728597 47 H 8.329749 8.756553 10.470768 8.698822 6.895258 48 H 7.068123 7.532717 8.616769 7.017756 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824676 4.349851 6.855404 4.591492 5.043051 22 C 6.701233 7.351367 1.374866 8.053112 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850347 1.474339 9.307501 9.221418 25 C 4.972003 4.410595 7.279359 5.656806 5.155041 26 C 9.167898 9.211534 2.517488 10.536948 10.579183 27 C 8.153775 7.632901 2.490905 9.461265 9.008455 28 C 10.364847 10.207633 3.789930 11.727268 11.589186 29 C 9.476035 8.802700 3.773090 10.767128 10.168901 30 C 10.511090 10.032133 4.287209 11.839921 11.410730 31 C 11.858172 11.251387 5.718907 13.173077 12.621004 32 H 2.750480 3.871107 4.322418 3.982836 4.839316 33 H 4.150611 4.513114 3.650923 5.485966 5.770791 34 H 2.900061 4.132128 4.823944 4.176734 5.126412 35 H 4.571715 3.870861 4.128504 5.593714 5.021157 36 H 3.373483 3.036138 5.372131 4.159160 3.877709 37 H 4.551151 4.660702 4.313693 5.515863 5.606079 38 H 4.047307 2.925772 4.969520 5.108156 4.250592 39 H 3.356723 1.083086 6.671849 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749003 4.831333 7.131291 4.441388 5.401919 43 H 7.622856 8.392991 2.219315 8.962921 9.643484 44 H 5.862602 4.970529 7.982505 6.447435 5.625539 45 H 9.291767 9.602753 2.749721 10.662290 10.943908 46 H 7.394411 6.676377 2.679861 8.657699 8.040713 47 H 11.294676 11.236336 4.664059 12.665502 12.616457 48 H 9.813414 8.882834 4.639856 11.050945 10.217104 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126494 8.897546 0.000000 24 C 7.829241 2.544865 9.850676 0.000000 25 C 2.098493 7.726481 5.711973 7.948389 0.000000 26 C 8.877237 3.035534 11.155171 1.407115 9.067954 27 C 7.977307 3.786962 9.813482 1.406565 7.738744 28 C 9.904048 4.421827 12.262285 2.431996 9.878292 29 C 9.103179 4.971236 11.050356 2.432367 8.668813 30 C 10.013342 5.234325 12.222430 2.813037 9.702569 31 C 11.233141 6.642327 13.495419 4.244750 10.769635 32 H 4.989170 4.227658 4.857719 5.705385 6.083888 33 H 3.206482 3.878621 6.150667 4.666774 3.883867 34 H 2.655749 4.670658 5.116850 6.078349 4.152483 35 H 6.452474 4.889325 5.753956 4.937972 6.579966 36 H 6.207438 5.794684 4.346019 6.429293 6.650976 37 H 7.053862 4.629770 5.959649 5.384819 7.646226 38 H 3.704292 5.724640 5.156101 5.649562 3.172738 39 H 4.723208 7.343026 3.376873 7.483331 4.339573 40 H 5.104227 8.546832 2.165152 10.016718 6.404863 41 H 5.822755 9.490291 2.146821 9.898792 5.619304 42 H 1.080736 7.009638 5.209699 8.222033 3.157343 43 H 7.687300 1.079842 9.870393 2.952233 8.541922 44 H 3.143247 8.543547 6.314246 8.509138 1.081153 45 H 9.040894 2.737801 11.398058 2.167582 9.458996 46 H 7.373269 4.053386 8.911912 2.150086 7.028985 47 H 10.757186 5.080140 13.251018 3.414197 10.791323 48 H 9.418582 5.912396 11.202684 3.414756 8.755671 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751476 4.969811 6.850376 6.206418 7.053708 34 H 7.111176 6.530289 8.327116 7.835498 8.654855 35 H 6.278461 4.732875 7.223811 5.923431 7.078356 36 H 7.726431 6.404385 8.791217 7.649937 8.764960 37 H 6.548039 5.585604 7.652539 6.843516 7.788478 38 H 6.978015 5.294856 7.828811 6.367284 7.569185 39 H 8.874042 7.086645 9.762543 8.163959 9.453051 40 H 11.187063 10.279560 12.426389 11.612941 12.629384 41 H 11.281849 9.556407 12.219910 10.639961 11.934466 42 H 9.202263 8.531725 10.309953 9.714299 10.550344 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625808 8.149190 10.322759 8.955434 10.020523 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370993 3.258467 0.000000 34 H 10.015315 2.626674 1.778357 0.000000 35 H 8.323594 3.063800 4.285348 4.772424 0.000000 36 H 10.048724 2.501089 4.735474 4.551940 1.775492 37 H 9.102887 2.479090 4.868259 4.902486 1.773788 38 H 8.734725 4.050845 2.617916 3.475169 3.509059 39 H 10.603436 4.332202 4.555524 4.593096 3.573693 40 H 13.989382 4.506360 6.160430 4.656747 6.460747 41 H 13.082463 5.818786 6.625670 6.125801 5.584096 42 H 11.816750 4.953046 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728050 5.461441 5.941632 44 H 10.988758 7.016918 4.780255 5.205038 7.180228 45 H 4.589535 6.864842 5.947557 7.128862 6.743533 46 H 4.604688 5.593554 4.493739 6.030710 3.873546 47 H 2.681454 8.978768 7.732705 9.162568 8.243645 48 H 2.681888 8.068781 6.699094 8.357958 6.136615 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958311 6.157147 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798241 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381976 4.737903 43 H 6.825422 5.583464 6.725468 8.406024 9.388547 44 H 7.341776 8.396521 3.699605 4.735684 7.230594 45 H 8.036314 6.761479 7.502187 9.376747 11.223388 46 H 5.574433 4.970737 4.392849 6.073546 9.528885 47 H 9.776794 8.567536 8.855668 10.818037 13.326413 48 H 7.894977 7.254304 6.452355 8.137874 11.955051 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685646 0.000000 44 H 5.905001 4.173174 9.360457 0.000000 45 H 11.717497 9.243644 2.261383 10.099090 0.000000 46 H 8.541877 7.991226 4.803781 7.415846 4.302299 47 H 13.269026 11.115830 4.711871 11.241934 2.453860 48 H 10.584772 10.119044 6.354709 8.923332 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376367922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3434. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3434. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3320 2889. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000002821 -0.000001934 2 9 0.000000391 -0.000002368 -0.000000624 3 9 -0.000000048 0.000000572 -0.000000103 4 8 -0.000000252 0.000001217 0.000000553 5 7 -0.000000307 -0.000001120 0.000002661 6 7 0.000000218 -0.000000146 -0.000001242 7 7 -0.000000337 0.000000378 0.000003503 8 7 -0.000000406 -0.000001332 0.000004774 9 7 -0.000000453 0.000002884 -0.000000031 10 6 -0.000000016 -0.000000079 -0.000000019 11 6 0.000000241 -0.000000445 -0.000001477 12 6 -0.000000010 -0.000001376 0.000001186 13 6 -0.000000019 0.000000081 0.000000143 14 6 0.000000190 0.000000918 -0.000002472 15 6 0.000000220 -0.000000740 -0.000001454 16 6 0.000000216 -0.000001024 -0.000000346 17 6 -0.000000178 0.000001432 0.000000347 18 6 0.000000319 -0.000000826 -0.000001419 19 6 0.000000196 -0.000000929 -0.000000349 20 6 -0.000000219 0.000001627 0.000000235 21 6 -0.000000137 -0.000001802 0.000003509 22 6 0.000000496 -0.000002111 -0.000001759 23 6 -0.000000140 0.000000389 -0.000000001 24 6 0.000000145 -0.000000046 -0.000001050 25 6 -0.000000627 0.000000011 0.000004333 26 6 0.000000083 -0.000000707 -0.000001295 27 6 -0.000000141 0.000001364 -0.000000486 28 6 0.000000118 0.000000012 -0.000000843 29 6 -0.000000429 0.000002176 -0.000000490 30 6 -0.000000235 0.000001465 -0.000000502 31 6 0.000000112 0.000002407 -0.000000413 32 1 0.000000387 -0.000001320 -0.000001856 33 1 0.000000043 -0.000001320 0.000001243 34 1 0.000000222 -0.000002315 0.000000832 35 1 0.000000039 0.000001795 -0.000002208 36 1 0.000000172 0.000001200 -0.000002567 37 1 0.000000384 0.000000579 -0.000003632 38 1 -0.000000391 0.000001293 0.000001540 39 1 -0.000000394 0.000002354 0.000000547 40 1 0.000000316 -0.000001844 -0.000000630 41 1 -0.000000407 0.000002646 0.000000493 42 1 0.000000059 -0.000002942 0.000003069 43 1 0.000000615 -0.000003039 -0.000001858 44 1 -0.000000780 0.000000853 0.000005398 45 1 0.000000462 -0.000001762 -0.000001648 46 1 -0.000000188 0.000001917 -0.000000482 47 1 0.000000243 -0.000000437 -0.000001158 48 1 -0.000000404 0.000003282 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005398 RMS 0.000001477 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 0.000000051 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= 2.73D-12 DEPred=-6.57D-12 R=-4.15D-01 Trust test=-4.15D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.88236451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 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0.00816 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14140 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.068182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785102 2.573003 2 9 0 -3.575937 -1.125965 1.748577 3 9 0 -7.051389 -1.125023 -1.411080 4 8 0 -0.882154 0.266451 -1.285303 5 7 0 -2.115592 2.064142 0.705511 6 7 0 1.549898 -1.023393 0.242599 7 7 0 -1.794350 2.768374 -0.415982 8 7 0 -3.442162 3.817341 0.726082 9 7 0 8.661469 1.011284 -1.651981 10 6 0 -1.571930 -0.220243 -0.149372 11 6 0 -0.893976 -1.578995 0.258516 12 6 0 -1.436424 0.809744 1.008316 13 6 0 -3.058005 -0.467615 -0.480734 14 6 0 -0.817062 -2.549925 -0.934205 15 6 0 0.478254 -1.405636 0.870532 16 6 0 -3.986879 -0.904015 0.469161 17 6 0 -3.548271 -0.266473 -1.777159 18 6 0 2.663828 -0.995031 1.065030 19 6 0 -5.327196 -1.132325 0.191433 20 6 0 -4.886042 -0.481829 -2.108328 21 6 0 -3.098642 2.706271 1.366371 22 6 0 2.423526 -1.376948 2.363741 23 6 0 -5.753538 -0.911333 -1.112611 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620992 3.804832 -0.356617 26 6 0 5.141453 -0.594382 1.261507 27 6 0 4.024941 -0.131301 -0.833903 28 6 0 6.350342 -0.188709 0.714269 29 6 0 5.229270 0.276309 -1.392287 30 6 0 6.403541 0.251190 -0.620688 31 6 0 7.648673 0.670259 -1.189752 32 1 0 -1.535272 -2.019421 1.026491 33 1 0 -0.376972 1.023141 1.163579 34 1 0 -1.864321 0.423975 1.932569 35 1 0 -0.165976 -2.147789 -1.711285 36 1 0 -1.809383 -2.719922 -1.358797 37 1 0 -0.415355 -3.512133 -0.605528 38 1 0 -1.066916 1.224737 -1.353726 39 1 0 -2.850969 0.060769 -2.538578 40 1 0 -6.007414 -1.468694 0.964112 41 1 0 -5.253130 -0.322688 -3.115591 42 1 0 -3.519733 2.338855 2.291400 43 1 0 3.112707 -1.438323 3.192790 44 1 0 -2.623634 4.572581 -1.117830 45 1 0 5.124493 -0.935363 2.290812 46 1 0 3.117031 -0.112261 -1.424343 47 1 0 7.255011 -0.211686 1.311728 48 1 0 5.267211 0.615002 -2.421868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463811 0.000000 3 F 8.794683 4.697042 0.000000 4 O 4.668648 4.289490 6.325463 0.000000 5 N 5.155638 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759402 3.148501 4.814870 7 N 6.016596 4.798463 6.617040 2.801328 1.362676 8 N 7.243440 5.049719 6.482356 4.817481 2.198617 9 N 9.385266 12.879664 15.859248 9.579664 11.082027 10 C 3.912031 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743178 2.978670 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950442 14 C 3.921305 4.103216 6.412846 2.838922 5.066010 15 C 1.767061 4.157601 7.872739 3.048641 4.335277 16 C 5.267589 1.361999 3.602135 3.753325 3.516749 17 C 6.308913 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278459 10.026637 4.437272 5.686004 19 C 6.570202 2.343426 2.353921 4.888325 4.560271 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043790 3.880712 6.165814 4.230475 1.347388 22 C 1.724365 6.036140 10.202292 5.190742 5.932489 23 C 7.535921 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657018 11.188024 5.226926 6.624423 25 C 7.160294 5.445780 6.711466 4.050451 2.100845 26 C 4.724799 8.747154 12.493586 6.596295 7.748650 27 C 4.999353 8.089000 11.135785 4.943840 6.700441 28 C 6.102536 10.023934 13.601477 7.517609 8.760562 29 C 6.319482 9.453205 12.360367 6.112368 7.845005 30 C 6.795677 10.348911 13.548204 7.315962 8.810291 31 C 8.223337 11.741042 14.810937 8.540913 10.043695 32 H 2.778626 2.341792 6.096659 3.316047 4.137062 33 H 3.341904 3.897982 7.469359 2.612434 2.077573 34 H 3.490554 2.316419 6.362787 3.368110 2.063723 35 H 4.398462 4.964133 6.967431 2.554002 5.232807 36 H 4.789703 3.913718 5.479513 3.127871 5.219424 37 H 3.803968 4.607048 7.098180 3.867517 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964473 2.577775 2.617161 5.859939 5.262516 41 H 8.406659 5.207530 2.604387 4.775194 5.490166 42 H 5.950917 3.507533 6.178948 4.903518 2.135913 43 H 2.456337 6.849911 11.162555 6.238468 6.766751 44 H 8.093209 6.449543 7.221752 4.647963 3.142443 45 H 4.454132 8.719394 12.727611 7.093149 7.995564 46 H 4.932212 7.476017 10.218739 4.019481 6.054201 47 H 6.799630 10.878244 14.591811 8.554919 9.662044 48 H 7.142312 9.931004 12.481878 6.263222 8.147778 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635692 10.674231 12.650178 0.000000 10 C 3.247230 3.008718 4.535005 10.416187 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586758 2.448054 3.626056 10.444388 1.555467 13 C 4.697326 3.474570 4.468201 11.870342 1.542534 14 C 3.052485 5.432122 7.084474 10.150860 2.571615 15 C 1.299551 4.923638 6.532229 8.897730 2.578491 16 C 5.542696 4.367734 4.759614 12.967201 2.584976 17 C 5.535673 3.760231 4.791139 12.277055 2.560810 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878147 5.297680 5.323382 14.271509 3.879441 20 C 6.873243 4.794414 5.348039 13.637180 3.858661 21 C 6.064831 2.209483 1.327574 12.259023 3.632191 22 C 2.321093 6.534603 8.004303 7.793691 4.859771 23 C 7.428952 5.449836 5.575268 14.552656 4.346410 24 C 2.463842 6.714893 8.607164 5.409100 5.579330 25 C 6.408365 1.327067 1.358938 11.695119 4.164698 26 C 3.757857 7.888438 9.665837 4.843252 6.870231 27 C 2.842626 6.515130 8.589700 4.844806 5.639279 28 C 4.895246 8.738295 10.580250 3.518584 7.969270 29 C 4.230822 7.516302 9.603131 3.519605 6.931647 30 C 5.091923 8.578085 10.557892 2.596064 8.003283 31 C 6.489618 9.704200 11.686794 1.164350 9.321744 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957927 2.747692 4.170653 9.466833 2.167434 34 H 4.075263 3.319155 3.931936 11.134909 2.198861 35 H 2.833047 5.338359 7.228895 9.375875 2.851616 36 H 4.089920 5.568709 7.053260 11.119649 2.787021 37 H 3.282585 6.432909 8.040891 10.195347 3.518847 38 H 3.801322 1.947137 4.085216 9.735296 1.947685 39 H 5.317704 3.599026 5.011920 11.585584 2.724557 40 H 7.604724 6.132480 5.880420 15.105309 4.740463 41 H 7.619030 5.367096 5.931096 14.054811 4.728656 42 H 6.418992 3.239035 2.154567 12.872233 4.037361 43 H 3.364248 7.402617 8.756309 7.762805 5.882141 44 H 7.112247 2.106055 2.154156 11.845746 5.001516 45 H 4.120759 8.301493 9.920894 5.643160 7.162959 46 H 2.462673 5.782431 7.942865 5.661711 4.860408 47 H 5.860906 9.682803 11.445765 3.501050 8.947054 48 H 4.858203 7.650244 9.798863 3.502963 7.255048 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172698 3.119692 1.398411 3.837472 4.511112 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480233 5.950371 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859831 5.851420 20 C 4.768890 4.825090 2.447648 4.712980 6.205054 21 C 4.944836 2.547153 3.672465 6.174614 5.472460 22 C 3.934287 4.638751 6.242204 4.770088 2.452464 23 C 5.093241 5.108612 2.803936 5.204384 6.558386 24 C 4.961558 5.591965 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185483 26 C 6.196923 6.730835 8.383470 6.644486 4.749360 27 C 5.242609 5.840021 7.099715 5.413390 4.136185 28 C 7.390585 7.856022 9.488035 7.724279 5.998896 29 C 6.607681 7.104852 8.370381 6.689960 5.524622 30 C 7.574717 8.026873 9.489843 7.751235 6.330707 31 C 8.951730 9.348259 10.790292 9.061101 7.743967 32 H 1.093170 2.830950 2.645477 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591572 34 H 2.784944 1.089108 2.836168 4.261365 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426520 2.755105 3.806112 3.775412 39 H 3.787134 3.891318 2.134660 3.677840 4.985589 40 H 5.163068 5.107561 3.433475 5.631378 6.486649 41 H 5.653772 5.732038 3.432499 5.421967 7.064752 42 H 5.135831 2.885249 3.971674 6.450514 5.658973 43 H 4.968225 5.524520 7.246705 5.806103 3.512021 44 H 6.536661 4.482066 5.098838 7.350341 7.022420 45 H 6.384862 6.909112 8.651793 6.950512 4.881177 46 H 4.590370 5.244223 6.256815 4.653979 3.728594 47 H 8.329753 8.756507 10.470755 8.698847 6.895260 48 H 7.068119 7.532782 8.616802 7.017711 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824672 4.349846 6.855399 4.591488 5.043046 22 C 6.701223 7.351365 1.374866 8.053102 8.615708 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850355 1.474339 9.307501 9.221425 25 C 4.972001 4.410591 7.279360 5.656803 5.155036 26 C 9.167885 9.211531 2.517488 10.536937 10.579182 27 C 8.153792 7.632925 2.490904 9.461281 9.008476 28 C 10.364838 10.207634 3.789930 11.727261 11.589188 29 C 9.476051 8.802725 3.773090 10.767144 10.168924 30 C 10.511094 10.032147 4.287210 11.839926 11.410744 31 C 11.858178 11.251403 5.718908 13.173085 12.621020 32 H 2.750477 3.871104 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650916 5.485966 5.770790 34 H 2.900064 4.132129 4.823934 4.176736 5.126414 35 H 4.571719 3.870867 4.128506 5.593720 5.021164 36 H 3.373490 3.036143 5.372132 4.159168 3.877716 37 H 4.551155 4.660707 4.313691 5.515869 5.606085 38 H 4.047306 2.925769 4.969526 5.108155 4.250589 39 H 3.356723 1.083086 6.671857 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168203 8.978188 3.405497 1.083817 42 H 3.748998 4.831327 7.131283 4.441382 5.401912 43 H 7.622844 8.392988 2.219316 8.962909 9.643480 44 H 5.862601 4.970525 7.982508 6.447432 5.625534 45 H 9.291743 9.602741 2.749723 10.662269 10.943899 46 H 7.394441 6.676414 2.679860 8.657726 8.040745 47 H 11.294659 11.236331 4.664060 12.665487 12.616454 48 H 9.813441 8.882869 4.639856 11.050970 10.217136 21 22 23 24 25 21 C 0.000000 22 C 6.939868 0.000000 23 C 5.126489 8.897539 0.000000 24 C 7.829242 2.544865 9.850680 0.000000 25 C 2.098493 7.726472 5.711969 7.948397 0.000000 26 C 8.877188 3.035532 11.155166 1.407115 9.067908 27 C 7.977372 3.786964 9.813500 1.406565 7.738823 28 C 9.904011 4.421827 12.262283 2.431996 9.878259 29 C 9.103243 4.971238 11.050375 2.432367 8.668893 30 C 10.013357 5.234326 12.222440 2.813037 9.702593 31 C 11.233160 6.642329 13.495431 4.244751 10.769665 32 H 4.989169 4.227658 4.857714 5.705385 6.083889 33 H 3.206484 3.878609 6.150667 4.666771 3.883868 34 H 2.655749 4.670639 5.116853 6.078342 4.152483 35 H 6.452473 4.889331 5.753963 4.937972 6.579964 36 H 6.207439 5.794686 4.346028 6.429292 6.650976 37 H 7.053862 4.629775 5.959655 5.384814 7.646225 38 H 3.704293 5.724641 5.156099 5.649574 3.172739 39 H 4.723204 7.343028 3.376873 7.483343 4.339568 40 H 5.104224 8.546820 2.165152 10.016715 6.404861 41 H 5.822749 9.490290 2.146821 9.898801 5.619298 42 H 1.080736 7.009619 5.209693 8.222031 3.157344 43 H 7.687283 1.079842 9.870385 2.952234 8.541912 44 H 3.143247 8.543540 6.314242 8.509149 1.081153 45 H 9.040799 2.737798 11.398045 2.167582 9.458904 46 H 7.373384 4.053389 8.911940 2.150086 7.029122 47 H 10.757118 5.080139 13.251011 3.414197 10.791258 48 H 9.418686 5.912399 11.202712 3.414756 8.755799 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459620 1.431714 32 H 6.831151 6.159711 8.101351 7.541876 8.419835 33 H 5.751432 4.969860 6.850343 6.206461 7.053713 34 H 7.111135 6.530323 8.327084 7.835529 8.654856 35 H 6.278484 4.732843 7.223829 5.923402 7.078351 36 H 7.726450 6.404359 8.791231 7.649912 8.764955 37 H 6.548068 5.585553 7.652559 6.843469 7.788464 38 H 6.977999 5.294909 7.828802 6.367335 7.569205 39 H 8.874044 7.086674 9.762549 8.163988 9.453069 40 H 11.187050 10.279573 12.426379 11.612954 12.629386 41 H 11.281851 9.556429 12.219916 10.639985 11.934482 42 H 9.202212 8.531782 10.309913 9.714356 10.550354 43 H 2.925389 4.330673 4.264608 5.333173 5.312876 44 H 9.625763 8.149275 10.322728 8.955523 10.020552 45 H 1.084447 3.408720 2.132061 3.878705 3.394217 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371001 3.258472 0.000000 34 H 10.015319 2.626678 1.778357 0.000000 35 H 8.323588 3.063800 4.285343 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551944 1.775492 37 H 9.102871 2.479091 4.868257 4.902488 1.773788 38 H 8.734748 4.050846 2.617917 3.475170 3.509055 39 H 10.603456 4.332201 4.555523 4.593098 3.573699 40 H 13.989387 4.506356 6.160431 4.656750 6.460752 41 H 13.082482 5.818782 6.625668 6.125803 5.584103 42 H 11.816765 4.953044 3.588876 2.556543 6.884704 43 H 6.650397 5.160836 4.728039 5.461421 5.941637 44 H 10.988794 7.016918 4.780256 5.205038 7.180226 45 H 4.589535 6.864849 5.947479 7.128791 6.743576 46 H 4.604688 5.593547 4.493832 6.030777 3.873479 47 H 2.681455 8.978772 7.732652 9.162518 8.243673 48 H 2.681888 8.068775 6.699164 8.358012 6.136567 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195156 4.736509 2.437527 0.000000 40 H 4.958320 6.157153 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381971 4.737898 43 H 6.825424 5.583469 6.725469 8.406026 9.388532 44 H 7.341776 8.396520 3.699606 4.735679 7.230591 45 H 8.036351 6.761541 7.502148 9.376741 11.223365 46 H 5.574383 4.970647 4.392944 6.073588 9.528909 47 H 9.776819 8.567574 8.855643 10.818037 13.326395 48 H 7.894936 7.254232 6.452431 8.137913 11.955074 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536961 7.685625 0.000000 44 H 5.904995 4.173174 9.360450 0.000000 45 H 11.717493 9.243547 2.261375 10.098998 0.000000 46 H 8.541908 7.991330 4.803787 7.415992 4.302299 47 H 13.269027 11.115761 4.711870 11.241868 2.453858 48 H 10.584805 10.119138 6.354715 8.923473 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374993094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 2305 1776. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3163 596. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000544 -0.000002437 -0.000001920 2 9 0.000000363 -0.000002374 -0.000000566 3 9 -0.000000085 0.000000568 -0.000000098 4 8 -0.000000182 0.000001303 0.000000450 5 7 0.000000081 -0.000000966 0.000002542 6 7 0.000000076 0.000000085 -0.000001176 7 7 -0.000000668 -0.000000132 0.000003109 8 7 -0.000000445 -0.000001055 0.000004540 9 7 -0.000000365 0.000002924 -0.000000034 10 6 0.000000023 -0.000000030 0.000000304 11 6 0.000000207 -0.000000341 -0.000001449 12 6 0.000000092 -0.000001112 0.000001172 13 6 -0.000000019 0.000000120 -0.000000185 14 6 0.000000199 0.000000813 -0.000002612 15 6 0.000000424 -0.000001156 -0.000001544 16 6 0.000000106 -0.000001099 -0.000000199 17 6 -0.000000325 0.000001420 0.000000270 18 6 0.000000200 -0.000000784 -0.000001214 19 6 0.000000114 -0.000000918 -0.000000375 20 6 -0.000000297 0.000001570 0.000000365 21 6 -0.000000190 -0.000002091 0.000003321 22 6 0.000000544 -0.000002439 -0.000001697 23 6 0.000000113 0.000000475 -0.000000162 24 6 0.000000125 -0.000000002 -0.000001139 25 6 -0.000000442 0.000000058 0.000004951 26 6 0.000000472 -0.000000665 -0.000001259 27 6 -0.000000089 0.000001490 -0.000000786 28 6 0.000000096 0.000000085 -0.000001139 29 6 -0.000000089 0.000002172 -0.000000192 30 6 -0.000000094 0.000001514 -0.000000547 31 6 -0.000000526 0.000002192 -0.000000214 32 1 0.000000443 -0.000001318 -0.000001853 33 1 -0.000000024 -0.000001312 0.000001272 34 1 0.000000196 -0.000002378 0.000000799 35 1 0.000000022 0.000001828 -0.000002162 36 1 0.000000126 0.000001221 -0.000002569 37 1 0.000000342 0.000000587 -0.000003597 38 1 -0.000000330 0.000001316 0.000001617 39 1 -0.000000361 0.000002316 0.000000621 40 1 0.000000330 -0.000001852 -0.000000605 41 1 -0.000000425 0.000002633 0.000000528 42 1 -0.000000096 -0.000002955 0.000003229 43 1 0.000000665 -0.000003028 -0.000001956 44 1 -0.000000776 0.000000827 0.000005389 45 1 0.000000415 -0.000001841 -0.000001620 46 1 -0.000000202 0.000001945 -0.000000448 47 1 0.000000175 -0.000000481 -0.000001180 48 1 -0.000000465 0.000003301 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000068 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= 1.50D-11 DEPred=-2.07D-11 R=-7.26D-01 Trust test=-7.26D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.11897033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.46143 0.53857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 0.00000 -0.00000 2.65566 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.149968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785100 2.573011 2 9 0 -3.575943 -1.125956 1.748580 3 9 0 -7.051387 -1.125026 -1.411086 4 8 0 -0.882150 0.266443 -1.285301 5 7 0 -2.115591 2.064143 0.705501 6 7 0 1.549896 -1.023392 0.242605 7 7 0 -1.794347 2.768368 -0.415995 8 7 0 -3.442154 3.817348 0.726063 9 7 0 8.661460 1.011302 -1.651984 10 6 0 -1.571930 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258527 12 6 0 -1.436425 0.809746 1.008315 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817066 -2.549933 -0.934189 15 6 0 0.478253 -1.405637 0.870541 16 6 0 -3.986880 -0.904013 0.469162 17 6 0 -3.548266 -0.266482 -1.777161 18 6 0 2.663828 -0.995032 1.065034 19 6 0 -5.327197 -1.132323 0.191432 20 6 0 -4.886036 -0.481838 -2.108332 21 6 0 -3.098639 2.706279 1.366358 22 6 0 2.423530 -1.376950 2.363745 23 6 0 -5.753536 -0.911337 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620984 3.804830 -0.356635 26 6 0 5.141461 -0.594427 1.261491 27 6 0 4.024928 -0.131253 -0.833887 28 6 0 6.350348 -0.188749 0.714252 29 6 0 5.229255 0.276362 -1.392272 30 6 0 6.403536 0.251199 -0.620689 31 6 0 7.648665 0.670272 -1.189754 32 1 0 -1.535273 -2.019417 1.026506 33 1 0 -0.376973 1.023143 1.163581 34 1 0 -1.864327 0.423982 1.932568 35 1 0 -0.165978 -2.147803 -1.711271 36 1 0 -1.809387 -2.719930 -1.358780 37 1 0 -0.415361 -3.512140 -0.605506 38 1 0 -1.066910 1.224728 -1.353727 39 1 0 -2.850961 0.060754 -2.538579 40 1 0 -6.007417 -1.468686 0.964110 41 1 0 -5.253123 -0.322703 -3.115597 42 1 0 -3.519733 2.338869 2.291388 43 1 0 3.112712 -1.438322 3.192792 44 1 0 -2.623622 4.572576 -1.117852 45 1 0 5.124511 -0.935450 2.290783 46 1 0 3.117010 -0.112179 -1.424314 47 1 0 7.255026 -0.211762 1.311698 48 1 0 5.267186 0.615092 -2.421840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155646 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814867 7 N 6.016601 4.798462 6.617038 2.801326 1.362676 8 N 7.243448 5.049722 6.482362 4.817482 2.198617 9 N 9.385265 12.879664 15.859239 9.579653 11.082014 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743185 2.978670 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043800 3.880715 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190741 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226919 6.624421 25 C 7.160300 5.445782 6.711469 4.050451 2.100844 26 C 4.724799 8.747166 12.493588 6.596297 7.748673 27 C 4.999353 8.088993 11.135775 4.943819 6.700407 28 C 6.102536 10.023944 13.601477 7.517609 8.760579 29 C 6.319481 9.453198 12.360356 6.112349 7.844972 30 C 6.795677 10.348913 13.548198 7.315952 8.810282 31 C 8.223336 11.741043 14.810929 8.540903 10.043684 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341909 3.897982 7.469359 2.612435 2.077573 34 H 3.490566 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630905 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950929 3.507537 6.178953 4.903519 2.135913 43 H 2.456337 6.849922 11.162561 6.238466 6.766760 44 H 8.093214 6.449544 7.221755 4.647962 3.142443 45 H 4.454132 8.719414 12.727618 7.093158 7.995609 46 H 4.932211 7.476003 10.218724 4.019447 6.054140 47 H 6.799630 10.878258 14.591814 8.554923 9.662075 48 H 7.142311 9.930992 12.481862 6.263195 8.147725 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674213 12.650156 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586757 2.448054 3.626056 10.444381 1.555467 13 C 4.697323 3.474569 4.468205 11.870335 1.542534 14 C 3.052488 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542696 4.367733 4.759618 12.967197 2.584977 17 C 5.535669 3.760230 4.791144 12.277044 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474004 19 C 6.878147 5.297678 5.323388 14.271504 3.879441 20 C 6.873239 4.794413 5.348045 13.637169 3.858662 21 C 6.064829 2.209483 1.327574 12.259007 3.632192 22 C 2.321093 6.534608 8.004310 7.793690 4.859774 23 C 7.428950 5.449834 5.575274 14.552648 4.346410 24 C 2.463842 6.714888 8.607159 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695096 4.164699 26 C 3.757856 7.888459 9.665862 4.843252 6.870237 27 C 2.842627 6.515090 8.589657 4.844806 5.639264 28 C 4.895245 8.738310 10.580267 3.518584 7.969274 29 C 4.230823 7.516262 9.603086 3.519605 6.931633 30 C 5.091923 8.578072 10.557877 2.596063 8.003278 31 C 6.489618 9.704184 11.686775 1.164350 9.321738 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466827 2.167435 34 H 4.075265 3.319155 3.931936 11.134906 2.198860 35 H 2.833048 5.338358 7.228897 9.375880 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282590 6.432908 8.040892 10.195358 3.518846 38 H 3.801315 1.947134 4.085216 9.735280 1.947685 39 H 5.317698 3.599023 5.011924 11.585570 2.724557 40 H 7.604725 6.132478 5.880425 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054797 4.728656 42 H 6.418992 3.239036 2.154567 12.872221 4.037363 43 H 3.364248 7.402623 8.756317 7.762803 5.882144 44 H 7.112240 2.106055 2.154156 11.845718 5.001516 45 H 4.120756 8.301537 9.920947 5.643160 7.162972 46 H 2.462676 5.782360 7.942791 5.661711 4.860382 47 H 5.860905 9.682833 11.445801 3.501050 8.947063 48 H 4.858204 7.650180 9.798793 3.502963 7.255028 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242208 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196921 6.730854 8.383475 6.644476 4.749359 27 C 5.242610 5.839997 7.099703 5.413407 4.136185 28 C 7.390584 7.856037 9.488037 7.724272 5.998895 29 C 6.607682 7.104830 8.370368 6.689976 5.524623 30 C 7.574717 8.026869 9.489838 7.751239 6.330706 31 C 8.951730 9.348253 10.790286 9.061106 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384858 6.909148 8.651804 6.950491 4.881175 46 H 4.590373 5.244178 6.256794 4.654011 3.728595 47 H 8.329751 8.756532 10.470762 8.698834 6.895259 48 H 7.068121 7.532746 8.616783 7.017736 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043050 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410594 7.279358 5.656806 5.155039 26 C 9.167892 9.211532 2.517488 10.536943 10.579182 27 C 8.153782 7.632911 2.490905 9.461272 9.008463 28 C 10.364843 10.207632 3.789930 11.727265 11.589186 29 C 9.476042 8.802710 3.773090 10.767135 10.168910 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858174 11.251393 5.718908 13.173080 12.621010 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925771 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441387 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862603 4.970528 7.982505 6.447435 5.625538 45 H 9.291757 9.602747 2.749722 10.662281 10.943904 46 H 7.394424 6.676392 2.679860 8.657711 8.040726 47 H 11.294668 11.236332 4.664060 12.665495 12.616455 48 H 9.813426 8.882848 4.639856 11.050955 10.217117 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829240 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711972 7.948390 0.000000 26 C 8.877213 3.035533 11.155168 1.407115 9.067930 27 C 7.977335 3.786963 9.813489 1.406565 7.738777 28 C 9.904029 4.421827 12.262283 2.431996 9.878273 29 C 9.103206 4.971237 11.050363 2.432367 8.668846 30 C 10.013346 5.234326 12.222433 2.813037 9.702576 31 C 11.233147 6.642328 13.495423 4.244750 10.769644 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666772 3.883867 34 H 2.655749 4.670651 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629772 5.959652 5.384818 7.646226 38 H 3.704292 5.724640 5.156100 5.649565 3.172738 39 H 4.723206 7.343026 3.376873 7.483335 4.339571 40 H 5.104227 8.546828 2.165152 10.016717 6.404864 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009631 5.209697 8.222031 3.157344 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543543 6.314245 8.509140 1.081153 45 H 9.040849 2.737799 11.398052 2.167582 9.458952 46 H 7.373320 4.053388 8.911924 2.150086 7.029045 47 H 10.757153 5.080140 13.251014 3.414197 10.791289 48 H 9.418628 5.912398 11.202695 3.414756 8.755726 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751456 4.969833 6.850360 6.206437 7.053710 34 H 7.111158 6.530305 8.327101 7.835512 8.654856 35 H 6.278472 4.732861 7.223820 5.923418 7.078354 36 H 7.726440 6.404373 8.791224 7.649926 8.764958 37 H 6.548054 5.585582 7.652550 6.843496 7.788473 38 H 6.978006 5.294878 7.828804 6.367305 7.569192 39 H 8.874042 7.086656 9.762544 8.163970 9.453057 40 H 11.187058 10.279566 12.426385 11.612947 12.629385 41 H 11.281849 9.556415 12.219911 10.639970 11.934472 42 H 9.202239 8.531750 10.309933 9.714323 10.550347 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625784 8.149225 10.322741 8.955470 10.020532 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370996 3.258469 0.000000 34 H 10.015317 2.626676 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102881 2.479090 4.868258 4.902487 1.773788 38 H 8.734733 4.050846 2.617917 3.475170 3.509057 39 H 10.603443 4.332202 4.555523 4.593097 3.573696 40 H 13.989384 4.506359 6.160430 4.656749 6.460749 41 H 13.082469 5.818785 6.625669 6.125801 5.584099 42 H 11.816755 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728046 5.461434 5.941634 44 H 10.988769 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864845 5.947521 7.128831 6.743553 46 H 4.604688 5.593550 4.493781 6.030741 3.873515 47 H 2.681454 8.978770 7.732680 9.162546 8.243658 48 H 2.681888 8.068778 6.699126 8.357982 6.136594 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583466 6.725468 8.406025 9.388542 44 H 7.341776 8.396521 3.699605 4.735682 7.230594 45 H 8.036331 6.761509 7.502167 9.376743 11.223379 46 H 5.574410 4.970697 4.392891 6.073563 9.528896 47 H 9.776806 8.567555 8.855654 10.818035 13.326405 48 H 7.894958 7.254272 6.452387 8.137889 11.955061 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904999 4.173174 9.360453 0.000000 45 H 11.717494 9.243599 2.261379 10.099045 0.000000 46 H 8.541889 7.991272 4.803784 7.415909 4.302299 47 H 13.269025 11.115797 4.711871 11.241899 2.453859 48 H 10.584784 10.119085 6.354712 8.923392 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375608434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1282 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000549 -0.000002696 -0.000001912 2 9 0.000000389 -0.000002364 -0.000000628 3 9 -0.000000063 0.000000569 -0.000000104 4 8 -0.000000216 0.000001234 0.000000502 5 7 -0.000000253 -0.000001123 0.000002775 6 7 0.000000148 -0.000000089 -0.000001177 7 7 -0.000000330 0.000000260 0.000003161 8 7 -0.000000290 -0.000001400 0.000004674 9 7 -0.000000278 0.000002944 -0.000000097 10 6 0.000000009 -0.000000083 0.000000062 11 6 0.000000244 -0.000000418 -0.000001445 12 6 0.000000060 -0.000001366 0.000001169 13 6 -0.000000030 0.000000104 0.000000066 14 6 0.000000193 0.000000886 -0.000002522 15 6 0.000000331 -0.000000862 -0.000001516 16 6 0.000000173 -0.000001049 -0.000000278 17 6 -0.000000218 0.000001432 0.000000314 18 6 0.000000263 -0.000000782 -0.000001433 19 6 0.000000190 -0.000000923 -0.000000351 20 6 -0.000000249 0.000001612 0.000000263 21 6 -0.000000284 -0.000001727 0.000003442 22 6 0.000000523 -0.000002231 -0.000001723 23 6 -0.000000072 0.000000412 -0.000000038 24 6 0.000000145 -0.000000022 -0.000001082 25 6 -0.000000709 0.000000109 0.000004665 26 6 0.000000265 -0.000000673 -0.000001289 27 6 -0.000000079 0.000001416 -0.000000622 28 6 0.000000132 0.000000117 -0.000001146 29 6 -0.000000121 0.000002167 -0.000000277 30 6 -0.000000033 0.000001536 -0.000000598 31 6 -0.000000627 0.000002160 -0.000000109 32 1 0.000000405 -0.000001317 -0.000001858 33 1 0.000000036 -0.000001302 0.000001254 34 1 0.000000200 -0.000002333 0.000000824 35 1 0.000000028 0.000001803 -0.000002185 36 1 0.000000157 0.000001207 -0.000002567 37 1 0.000000366 0.000000587 -0.000003620 38 1 -0.000000377 0.000001314 0.000001579 39 1 -0.000000376 0.000002343 0.000000567 40 1 0.000000323 -0.000001847 -0.000000626 41 1 -0.000000416 0.000002644 0.000000497 42 1 0.000000036 -0.000002948 0.000003081 43 1 0.000000653 -0.000003039 -0.000001868 44 1 -0.000000757 0.000000805 0.000005403 45 1 0.000000434 -0.000001786 -0.000001625 46 1 -0.000000200 0.000001914 -0.000000469 47 1 0.000000175 -0.000000453 -0.000001159 48 1 -0.000000451 0.000003261 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005403 RMS 0.000001477 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 0.000000037 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= 3.73D-11 DEPred=-2.15D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.74253797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.60296 0.39704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 0.00000 2.50779 R13 2.50875 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3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D100 3.13825 0.00000 -0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 -0.00000 0.00000 -0.00000 -3.13827 D102 0.00815 -0.00000 -0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 -0.00000 0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 -0.00000 -0.00000 -0.00000 -3.13409 D105 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 -0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 -0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 -0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.527824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785101 2.573009 2 9 0 -3.575943 -1.125960 1.748578 3 9 0 -7.051386 -1.125024 -1.411088 4 8 0 -0.882150 0.266446 -1.285299 5 7 0 -2.115593 2.064142 0.705506 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794348 2.768370 -0.415990 8 7 0 -3.442157 3.817346 0.726071 9 7 0 8.661462 1.011296 -1.651985 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578996 0.258525 12 6 0 -1.436426 0.809745 1.008317 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549930 -0.934193 15 6 0 0.478254 -1.405637 0.870539 16 6 0 -3.986880 -0.904014 0.469161 17 6 0 -3.548266 -0.266479 -1.777161 18 6 0 2.663828 -0.995032 1.065032 19 6 0 -5.327197 -1.132324 0.191430 20 6 0 -4.886036 -0.481834 -2.108332 21 6 0 -3.098641 2.706277 1.366363 22 6 0 2.423530 -1.376951 2.363744 23 6 0 -5.753536 -0.911335 -1.112616 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620987 3.804831 -0.356627 26 6 0 5.141458 -0.594409 1.261496 27 6 0 4.024933 -0.131272 -0.833894 28 6 0 6.350346 -0.188733 0.714257 29 6 0 5.229260 0.276341 -1.392279 30 6 0 6.403537 0.251196 -0.620690 31 6 0 7.648667 0.670267 -1.189755 32 1 0 -1.535273 -2.019418 1.026503 33 1 0 -0.376974 1.023142 1.163583 34 1 0 -1.864327 0.423979 1.932569 35 1 0 -0.165978 -2.147799 -1.711274 36 1 0 -1.809387 -2.719927 -1.358784 37 1 0 -0.415360 -3.512138 -0.605512 38 1 0 -1.066911 1.224732 -1.353724 39 1 0 -2.850962 0.060760 -2.538578 40 1 0 -6.007417 -1.468689 0.964108 41 1 0 -5.253123 -0.322697 -3.115597 42 1 0 -3.519735 2.338864 2.291393 43 1 0 3.112712 -1.438324 3.192791 44 1 0 -2.623625 4.572578 -1.117843 45 1 0 5.124505 -0.935415 2.290793 46 1 0 3.117017 -0.112212 -1.424325 47 1 0 7.255020 -0.211731 1.311708 48 1 0 5.267195 0.615057 -2.421852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668647 4.289490 6.325464 0.000000 5 N 5.155644 3.660242 6.246023 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814869 7 N 6.016600 4.798462 6.617038 2.801326 1.362676 8 N 7.243446 5.049722 6.482361 4.817482 2.198617 9 N 9.385265 12.879664 15.859240 9.579655 11.082019 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743183 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103213 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043798 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190741 5.932496 23 C 7.535927 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657023 11.188022 5.226920 6.624423 25 C 7.160298 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747164 12.493587 6.596294 7.748665 27 C 4.999353 8.088997 11.135777 4.943825 6.700422 28 C 6.102536 10.023942 13.601476 7.517607 8.760573 29 C 6.319482 9.453202 12.360358 6.112354 7.844985 30 C 6.795677 10.348913 13.548198 7.315954 8.810286 31 C 8.223336 11.741043 14.810929 8.540904 10.043688 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341907 3.897981 7.469359 2.612435 2.077573 34 H 3.490564 2.316418 6.362785 3.368110 2.063723 35 H 4.398460 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913713 5.479508 3.127873 5.219422 37 H 3.803964 4.607045 7.098176 3.867519 5.975321 38 H 5.274526 4.630904 6.429510 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950927 3.507537 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238466 6.766759 44 H 8.093213 6.449544 7.221754 4.647962 3.142443 45 H 4.454132 8.719409 12.727616 7.093152 7.995592 46 H 4.932211 7.476009 10.218728 4.019459 6.054164 47 H 6.799630 10.878255 14.591812 8.554919 9.662064 48 H 7.142311 9.930997 12.481865 6.263204 8.147746 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674219 12.650163 0.000000 10 C 3.247228 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586758 2.448054 3.626056 10.444384 1.555467 13 C 4.697324 3.474568 4.468205 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150863 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367733 4.759618 12.967198 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323387 14.271505 3.879441 20 C 6.873239 4.794412 5.348044 13.637170 3.858662 21 C 6.064830 2.209483 1.327574 12.259013 3.632192 22 C 2.321093 6.534608 8.004309 7.793690 4.859773 23 C 7.428950 5.449833 5.575273 14.552649 4.346410 24 C 2.463842 6.714890 8.607161 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695103 4.164699 26 C 3.757856 7.888451 9.665852 4.843251 6.870234 27 C 2.842627 6.515106 8.589674 4.844805 5.639269 28 C 4.895245 8.738304 10.580260 3.518583 7.969272 29 C 4.230823 7.516277 9.603103 3.519604 6.931638 30 C 5.091923 8.578077 10.557882 2.596063 8.003279 31 C 6.489617 9.704189 11.686781 1.164350 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957928 2.747693 4.170651 9.466831 2.167435 34 H 4.075266 3.319155 3.931936 11.134909 2.198860 35 H 2.833047 5.338358 7.228897 9.375878 2.851616 36 H 4.089922 5.568706 7.053261 11.119652 2.787020 37 H 3.282589 6.432908 8.040892 10.195355 3.518846 38 H 3.801316 1.947134 4.085216 9.735283 1.947685 39 H 5.317698 3.599023 5.011924 11.585571 2.724557 40 H 7.604725 6.132478 5.880424 15.105306 4.740463 41 H 7.619026 5.367094 5.931101 14.054798 4.728656 42 H 6.418993 3.239036 2.154567 12.872227 4.037363 43 H 3.364248 7.402622 8.756316 7.762803 5.882144 44 H 7.112242 2.106055 2.154156 11.845726 5.001516 45 H 4.120758 8.301520 9.920926 5.643159 7.162967 46 H 2.462675 5.782388 7.942820 5.661710 4.860392 47 H 5.860905 9.682821 11.445786 3.501049 8.947059 48 H 4.858204 7.650205 9.798820 3.502963 7.255035 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950371 4.304792 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825089 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638758 6.242207 4.770086 2.452464 23 C 5.093242 5.108611 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364139 3.597618 25 C 5.687404 3.498113 4.296533 6.631042 6.185483 26 C 6.196922 6.730848 8.383473 6.644480 4.749360 27 C 5.242610 5.840008 7.099707 5.413401 4.136185 28 C 7.390584 7.856032 9.488036 7.724275 5.998895 29 C 6.607682 7.104840 8.370372 6.689970 5.524622 30 C 7.574717 8.026872 9.489839 7.751238 6.330706 31 C 8.951730 9.348256 10.790287 9.061104 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421965 7.064752 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350342 7.022419 45 H 6.384860 6.909135 8.651800 6.950500 4.881176 46 H 4.590372 5.244197 6.256801 4.653999 3.728595 47 H 8.329752 8.756523 10.470759 8.698839 6.895260 48 H 7.068120 7.532761 8.616789 7.017727 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349848 6.855402 4.591490 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410593 7.279359 5.656805 5.155038 26 C 9.167890 9.211530 2.517488 10.536942 10.579181 27 C 8.153786 7.632914 2.490905 9.461275 9.008466 28 C 10.364841 10.207631 3.789930 11.727264 11.589185 29 C 9.476045 8.802713 3.773090 10.767138 10.168913 30 C 10.511092 10.032139 4.287210 11.839924 11.410736 31 C 11.858175 11.251393 5.718908 13.173081 12.621011 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823941 4.176735 5.126413 35 H 4.571716 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551152 4.660704 4.313693 5.515865 5.606082 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831330 7.131288 4.441386 5.401916 43 H 7.622851 8.392990 2.219315 8.962917 9.643482 44 H 5.862602 4.970527 7.982505 6.447434 5.625536 45 H 9.291753 9.602744 2.749722 10.662278 10.943901 46 H 7.394430 6.676398 2.679860 8.657716 8.040731 47 H 11.294665 11.236330 4.664060 12.665493 12.616453 48 H 9.813431 8.882853 4.639856 11.050960 10.217121 21 22 23 24 25 21 C 0.000000 22 C 6.939876 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711971 7.948392 0.000000 26 C 8.877205 3.035533 11.155167 1.407115 9.067921 27 C 7.977350 3.786964 9.813492 1.406565 7.738794 28 C 9.904023 4.421827 12.262282 2.431996 9.878266 29 C 9.103221 4.971238 11.050366 2.432367 8.668863 30 C 10.013351 5.234326 12.222434 2.813037 9.702581 31 C 11.233152 6.642328 13.495423 4.244750 10.769651 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878615 6.150667 4.666774 3.883867 34 H 2.655749 4.670650 5.116851 6.078348 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704292 5.724639 5.156100 5.649566 3.172738 39 H 4.723206 7.343026 3.376873 7.483336 4.339570 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822752 9.490291 2.146821 9.898796 5.619301 42 H 1.080736 7.009630 5.209697 8.222033 3.157343 43 H 7.687292 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543542 6.314244 8.509142 1.081153 45 H 9.040831 2.737799 11.398050 2.167582 9.458933 46 H 7.373346 4.053388 8.911928 2.150086 7.029075 47 H 10.757140 5.080140 13.251012 3.414197 10.791276 48 H 9.418651 5.912398 11.202699 3.414756 8.755753 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101351 7.541877 8.419836 33 H 5.751448 4.969846 6.850355 6.206449 7.053713 34 H 7.111152 6.530314 8.327097 7.835521 8.654858 35 H 6.278477 4.732854 7.223823 5.923412 7.078353 36 H 7.726444 6.404368 8.791227 7.649921 8.764957 37 H 6.548061 5.585572 7.652555 6.843487 7.788471 38 H 6.978001 5.294888 7.828801 6.367315 7.569194 39 H 8.874040 7.086660 9.762543 8.163973 9.453058 40 H 11.187056 10.279569 12.426384 11.612950 12.629385 41 H 11.281848 9.556418 12.219910 10.639973 11.934473 42 H 9.202231 8.531764 10.309927 9.714338 10.550352 43 H 2.925389 4.330672 4.264608 5.333171 5.312875 44 H 9.625774 8.149243 10.322734 8.955489 10.020538 45 H 1.084447 3.408720 2.132062 3.878705 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371000 3.258469 0.000000 34 H 10.015319 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551941 1.775492 37 H 9.102878 2.479090 4.868258 4.902487 1.773788 38 H 8.734736 4.050846 2.617917 3.475170 3.509058 39 H 10.603444 4.332203 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160430 4.656748 6.460748 41 H 13.082470 5.818785 6.625669 6.125801 5.584099 42 H 11.816760 4.953045 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728045 5.461433 5.941634 44 H 10.988776 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864847 5.947505 7.128818 6.743562 46 H 4.604688 5.593549 4.493804 6.030757 3.873501 47 H 2.681454 8.978771 7.732670 9.162538 8.243664 48 H 2.681888 8.068777 6.699143 8.357996 6.136584 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195155 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381973 4.737901 43 H 6.825423 5.583467 6.725467 8.406025 9.388541 44 H 7.341776 8.396521 3.699605 4.735681 7.230593 45 H 8.036339 6.761523 7.502157 9.376740 11.223376 46 H 5.574399 4.970678 4.392910 6.073570 9.528900 47 H 9.776812 8.567564 8.855647 10.818032 13.326403 48 H 7.894950 7.254258 6.452402 8.137895 11.955065 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904998 4.173174 9.360453 0.000000 45 H 11.717492 9.243581 2.261377 10.099025 0.000000 46 H 8.541894 7.991296 4.803785 7.415940 4.302299 47 H 13.269023 11.115785 4.711870 11.241885 2.453859 48 H 10.584788 10.119107 6.354713 8.923422 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375275189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3437 495. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2510 994. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000620 -0.000002675 -0.000001934 2 9 0.000000384 -0.000002370 -0.000000589 3 9 -0.000000064 0.000000568 -0.000000102 4 8 -0.000000247 0.000001256 0.000000514 5 7 -0.000000198 -0.000000968 0.000002552 6 7 0.000000167 -0.000000058 -0.000001267 7 7 -0.000000472 0.000000174 0.000003411 8 7 -0.000000491 -0.000001203 0.000004762 9 7 -0.000000377 0.000002910 -0.000000054 10 6 -0.000000007 -0.000000044 0.000000086 11 6 0.000000238 -0.000000414 -0.000001497 12 6 0.000000007 -0.000001252 0.000001184 13 6 -0.000000012 0.000000096 0.000000024 14 6 0.000000198 0.000000884 -0.000002534 15 6 0.000000284 -0.000000899 -0.000001446 16 6 0.000000184 -0.000001044 -0.000000311 17 6 -0.000000229 0.000001426 0.000000326 18 6 0.000000289 -0.000000825 -0.000001306 19 6 0.000000154 -0.000000928 -0.000000359 20 6 -0.000000246 0.000001605 0.000000284 21 6 -0.000000120 -0.000002004 0.000003494 22 6 0.000000484 -0.000002237 -0.000001715 23 6 -0.000000043 0.000000423 -0.000000061 24 6 0.000000133 -0.000000027 -0.000001074 25 6 -0.000000458 -0.000000041 0.000004472 26 6 0.000000260 -0.000000697 -0.000001244 27 6 -0.000000124 0.000001423 -0.000000640 28 6 0.000000114 0.000000055 -0.000001002 29 6 -0.000000238 0.000002185 -0.000000361 30 6 -0.000000108 0.000001516 -0.000000567 31 6 -0.000000271 0.000002281 -0.000000270 32 1 0.000000403 -0.000001325 -0.000001846 33 1 0.000000015 -0.000001321 0.000001257 34 1 0.000000216 -0.000002345 0.000000823 35 1 0.000000026 0.000001803 -0.000002182 36 1 0.000000159 0.000001210 -0.000002562 37 1 0.000000369 0.000000583 -0.000003616 38 1 -0.000000360 0.000001286 0.000001570 39 1 -0.000000380 0.000002337 0.000000575 40 1 0.000000323 -0.000001847 -0.000000618 41 1 -0.000000412 0.000002639 0.000000506 42 1 0.000000002 -0.000002933 0.000003115 43 1 0.000000628 -0.000003030 -0.000001908 44 1 -0.000000786 0.000000874 0.000005374 45 1 0.000000438 -0.000001811 -0.000001651 46 1 -0.000000209 0.000001941 -0.000000464 47 1 0.000000208 -0.000000478 -0.000001161 48 1 -0.000000448 0.000003298 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005374 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000017 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= -2.18D-11 DEPred=-5.53D-12 R= 3.95D+00 Trust test= 3.95D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.22260460D-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= 1.34496462D-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 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 -0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 -0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79575 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12175 -0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 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0.00000 0.00000 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-4.388063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785097 2.573015 2 9 0 -3.575946 -1.125953 1.748581 3 9 0 -7.051385 -1.125029 -1.411090 4 8 0 -0.882148 0.266440 -1.285299 5 7 0 -2.115592 2.064144 0.705497 6 7 0 1.549896 -1.023391 0.242608 7 7 0 -1.794347 2.768367 -0.416001 8 7 0 -3.442153 3.817350 0.726055 9 7 0 8.661457 1.011306 -1.651985 10 6 0 -1.571929 -0.220247 -0.149367 11 6 0 -0.893978 -1.578996 0.258533 12 6 0 -1.436427 0.809748 1.008314 13 6 0 -3.058003 -0.467619 -0.480733 14 6 0 -0.817067 -2.549936 -0.934181 15 6 0 0.478254 -1.405635 0.870545 16 6 0 -3.986881 -0.904012 0.469162 17 6 0 -3.548264 -0.266487 -1.777162 18 6 0 2.663828 -0.995031 1.065035 19 6 0 -5.327198 -1.132322 0.191430 20 6 0 -4.886034 -0.481843 -2.108334 21 6 0 -3.098640 2.706283 1.366352 22 6 0 2.423531 -1.376949 2.363748 23 6 0 -5.753534 -0.911339 -1.112617 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620983 3.804830 -0.356642 26 6 0 5.141466 -0.594449 1.261483 27 6 0 4.024922 -0.131230 -0.833879 28 6 0 6.350352 -0.188770 0.714244 29 6 0 5.229249 0.276386 -1.392265 30 6 0 6.403534 0.251201 -0.620690 31 6 0 7.648663 0.670275 -1.189755 32 1 0 -1.535273 -2.019414 1.026512 33 1 0 -0.376975 1.023145 1.163581 34 1 0 -1.864329 0.423986 1.932567 35 1 0 -0.165979 -2.147809 -1.711264 36 1 0 -1.809389 -2.719933 -1.358771 37 1 0 -0.415363 -3.512143 -0.605496 38 1 0 -1.066908 1.224725 -1.353728 39 1 0 -2.850958 0.060748 -2.538579 40 1 0 -6.007419 -1.468684 0.964109 41 1 0 -5.253119 -0.322710 -3.115600 42 1 0 -3.519735 2.338874 2.291383 43 1 0 3.112715 -1.438318 3.192794 44 1 0 -2.623620 4.572574 -1.117861 45 1 0 5.124520 -0.935492 2.290768 46 1 0 3.117001 -0.112140 -1.424300 47 1 0 7.255034 -0.211801 1.311683 48 1 0 5.267176 0.615134 -2.421827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463826 0.000000 3 F 8.794693 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155649 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343475 8.759399 3.148492 4.814867 7 N 6.016603 4.798462 6.617037 2.801325 1.362676 8 N 7.243451 5.049723 6.482365 4.817482 2.198617 9 N 9.385264 12.879664 15.859235 9.579649 11.082011 10 C 3.912035 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743188 2.978670 6.412849 2.421378 1.458244 13 C 5.064396 2.381494 4.152692 2.433210 2.950442 14 C 3.921302 4.103213 6.412841 2.838924 5.066009 15 C 1.767061 4.157608 7.872741 3.048638 4.335279 16 C 5.267600 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278468 10.026638 4.437266 5.686008 19 C 6.570213 2.343426 2.353921 4.888326 4.560271 20 C 7.450216 4.123955 2.364018 4.155528 4.698408 21 C 6.043803 3.880715 6.165819 4.230475 1.347388 22 C 1.724365 6.036154 10.202299 5.190741 5.932500 23 C 7.535930 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657025 11.188020 5.226917 6.624422 25 C 7.160302 5.445782 6.711470 4.050451 2.100844 26 C 4.724800 8.747173 12.493589 6.596299 7.748686 27 C 4.999352 8.088991 11.135771 4.943811 6.700393 28 C 6.102536 10.023949 13.601477 7.517610 8.760589 29 C 6.319481 9.453196 12.360351 6.112341 7.844959 30 C 6.795677 10.348914 13.548195 7.315949 8.810281 31 C 8.223336 11.741043 14.810925 8.540899 10.043681 32 H 2.778626 2.341795 6.096664 3.316048 4.137061 33 H 3.341911 3.897982 7.469360 2.612436 2.077573 34 H 3.490570 2.316418 6.362785 3.368110 2.063723 35 H 4.398458 4.964131 6.967424 2.554005 5.232807 36 H 4.789701 3.913712 5.479506 3.127874 5.219422 37 H 3.803962 4.607045 7.098174 3.867519 5.975321 38 H 5.274527 4.630905 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964487 2.577775 2.617161 5.859939 5.262515 41 H 8.406663 5.207530 2.604387 4.775194 5.490166 42 H 5.950933 3.507537 6.178955 4.903519 2.135913 43 H 2.456338 6.849927 11.162563 6.238465 6.766763 44 H 8.093216 6.449544 7.221757 4.647962 3.142443 45 H 4.454132 8.719423 12.727621 7.093163 7.995632 46 H 4.932211 7.475996 10.218717 4.019432 6.054112 47 H 6.799630 10.878266 14.591816 8.554926 9.662092 48 H 7.142311 9.930986 12.481855 6.263184 8.147702 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674209 12.650151 0.000000 10 C 3.247226 3.008716 4.535007 10.416178 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586757 2.448054 3.626055 10.444380 1.555466 13 C 4.697323 3.474568 4.468207 11.870332 1.542534 14 C 3.052488 5.432120 7.084476 10.150867 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542696 4.367732 4.759619 12.967195 2.584977 17 C 5.535667 3.760229 4.791146 12.277040 2.560811 18 C 1.384932 6.019299 7.781833 6.883250 4.474004 19 C 6.878147 5.297677 5.323389 14.271502 3.879441 20 C 6.873237 4.794412 5.348048 13.637164 3.858662 21 C 6.064829 2.209483 1.327574 12.259004 3.632193 22 C 2.321093 6.534611 8.004313 7.793689 4.859775 23 C 7.428949 5.449833 5.575276 14.552644 4.346410 24 C 2.463842 6.714888 8.607159 5.409099 5.579327 25 C 6.408358 1.327067 1.358938 11.695090 4.164699 26 C 3.757855 7.888471 9.665877 4.843251 6.870241 27 C 2.842628 6.515073 8.589639 4.844805 5.639258 28 C 4.895244 8.738320 10.580279 3.518583 7.969276 29 C 4.230824 7.516246 9.603068 3.519604 6.931628 30 C 5.091923 8.578069 10.557874 2.596063 8.003276 31 C 6.489617 9.704180 11.686771 1.164350 9.321736 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957927 2.747694 4.170651 9.466826 2.167435 34 H 4.075266 3.319155 3.931936 11.134906 2.198860 35 H 2.833048 5.338358 7.228897 9.375881 2.851616 36 H 4.089922 5.568705 7.053261 11.119655 2.787020 37 H 3.282591 6.432908 8.040892 10.195361 3.518846 38 H 3.801313 1.947133 4.085216 9.735275 1.947684 39 H 5.317695 3.599023 5.011927 11.585564 2.724556 40 H 7.604726 6.132477 5.880426 15.105304 4.740463 41 H 7.619024 5.367094 5.931105 14.054792 4.728656 42 H 6.418992 3.239036 2.154567 12.872219 4.037364 43 H 3.364248 7.402625 8.756320 7.762801 5.882145 44 H 7.112239 2.106055 2.154156 11.845711 5.001516 45 H 4.120755 8.301559 9.920974 5.643160 7.162979 46 H 2.462677 5.782328 7.942758 5.661711 4.860371 47 H 5.860904 9.682850 11.445821 3.501049 8.947067 48 H 4.858205 7.650154 9.798763 3.502963 7.255019 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837468 4.511115 17 C 3.593323 3.657460 1.400548 3.658442 4.951854 18 C 3.694516 4.480238 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859826 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472464 22 C 3.934288 4.638763 6.242209 4.770085 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558387 24 C 4.961558 5.591967 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631042 6.185483 26 C 6.196921 6.730864 8.383478 6.644470 4.749359 27 C 5.242611 5.839987 7.099697 5.413415 4.136185 28 C 7.390583 7.856045 9.488039 7.724267 5.998895 29 C 6.607683 7.104821 8.370363 6.689982 5.524623 30 C 7.574717 8.026868 9.489836 7.751240 6.330706 31 C 8.951730 9.348252 10.790283 9.061107 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775409 39 H 3.787132 3.891318 2.134659 3.677836 4.985585 40 H 5.163070 5.107561 3.433475 5.631373 6.486654 41 H 5.653772 5.732039 3.432499 5.421963 7.064751 42 H 5.135834 2.885250 3.971678 6.450515 5.658979 43 H 4.968226 5.524531 7.246711 5.806100 3.512021 44 H 6.536661 4.482065 5.098840 7.350342 7.022419 45 H 6.384856 6.909166 8.651810 6.950480 4.881174 46 H 4.590374 5.244157 6.256785 4.654025 3.728596 47 H 8.329750 8.756545 10.470765 8.698827 6.895259 48 H 7.068122 7.532731 8.616775 7.017747 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824676 4.349850 6.855403 4.591492 5.043051 22 C 6.701232 7.351367 1.374866 8.053112 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850348 1.474339 9.307501 9.221418 25 C 4.972004 4.410595 7.279359 5.656806 5.155041 26 C 9.167896 9.211533 2.517488 10.536947 10.579182 27 C 8.153778 7.632904 2.490905 9.461268 9.008457 28 C 10.364846 10.207632 3.789930 11.727267 11.589185 29 C 9.476038 8.802703 3.773090 10.767131 10.168904 30 C 10.511091 10.032134 4.287209 11.839922 11.410731 31 C 11.858173 11.251388 5.718908 13.173078 12.621006 32 H 2.750481 3.871107 4.322418 3.982836 4.839316 33 H 4.150611 4.513114 3.650922 5.485966 5.770791 34 H 2.900062 4.132128 4.823944 4.176735 5.126413 35 H 4.571715 3.870861 4.128504 5.593714 5.021157 36 H 3.373483 3.036138 5.372131 4.159160 3.877710 37 H 4.551151 4.660703 4.313693 5.515864 5.606080 38 H 4.047307 2.925771 4.969520 5.108156 4.250591 39 H 3.356723 1.083086 6.671850 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749003 4.831333 7.131291 4.441388 5.401919 43 H 7.622855 8.392990 2.219315 8.962920 9.643484 44 H 5.862603 4.970529 7.982504 6.447435 5.625539 45 H 9.291763 9.602750 2.749722 10.662287 10.943906 46 H 7.394416 6.676383 2.679861 8.657704 8.040718 47 H 11.294673 11.236334 4.664060 12.665499 12.616456 48 H 9.813419 8.882839 4.639856 11.050949 10.217108 21 22 23 24 25 21 C 0.000000 22 C 6.939881 0.000000 23 C 5.126494 8.897545 0.000000 24 C 7.829241 2.544865 9.850677 0.000000 25 C 2.098493 7.726479 5.711973 7.948389 0.000000 26 C 8.877228 3.035533 11.155170 1.407115 9.067943 27 C 7.977320 3.786963 9.813485 1.406565 7.738758 28 C 9.904041 4.421827 12.262284 2.431996 9.878284 29 C 9.103191 4.971237 11.050358 2.432367 8.668827 30 C 10.013345 5.234325 12.222431 2.813037 9.702572 31 C 11.233144 6.642327 13.495420 4.244750 10.769639 32 H 4.989170 4.227658 4.857719 5.705385 6.083889 33 H 3.206482 3.878619 6.150667 4.666774 3.883867 34 H 2.655749 4.670656 5.116851 6.078350 4.152483 35 H 6.452474 4.889326 5.753956 4.937972 6.579966 36 H 6.207438 5.794684 4.346020 6.429292 6.650976 37 H 7.053862 4.629771 5.959650 5.384819 7.646226 38 H 3.704292 5.724640 5.156101 5.649563 3.172738 39 H 4.723208 7.343025 3.376873 7.483332 4.339572 40 H 5.104228 8.546831 2.165152 10.016718 6.404864 41 H 5.822755 9.490291 2.146821 9.898792 5.619304 42 H 1.080736 7.009636 5.209699 8.222033 3.157343 43 H 7.687297 1.079842 9.870393 2.952233 8.541920 44 H 3.143247 8.543545 6.314246 8.509138 1.081153 45 H 9.040875 2.737800 11.398056 2.167582 9.458977 46 H 7.373292 4.053387 8.911917 2.150086 7.029011 47 H 10.757172 5.080140 13.251016 3.414197 10.791308 48 H 9.418603 5.912397 11.202688 3.414756 8.755695 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159713 8.101349 7.541879 8.419836 33 H 5.751468 4.969822 6.850370 6.206427 7.053710 34 H 7.111170 6.530297 8.327111 7.835505 8.654857 35 H 6.278466 4.732869 7.223815 5.923425 7.078355 36 H 7.726435 6.404380 8.791220 7.649932 8.764959 37 H 6.548045 5.585594 7.652544 6.843507 7.788475 38 H 6.978011 5.294865 7.828808 6.367293 7.569188 39 H 8.874041 7.086649 9.762542 8.163962 9.453052 40 H 11.187062 10.279563 12.426388 11.612944 12.629384 41 H 11.281848 9.556409 12.219909 10.639963 11.934467 42 H 9.202254 8.531737 10.309945 9.714311 10.550347 43 H 2.925390 4.330670 4.264608 5.333169 5.312874 44 H 9.625797 8.149205 10.322751 8.955450 10.020527 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370996 3.258468 0.000000 34 H 10.015317 2.626674 1.778357 0.000000 35 H 8.323593 3.063800 4.285348 4.772424 0.000000 36 H 10.048722 2.501089 4.735473 4.551940 1.775492 37 H 9.102884 2.479090 4.868259 4.902487 1.773788 38 H 8.734728 4.050845 2.617917 3.475169 3.509058 39 H 10.603438 4.332203 4.555524 4.593096 3.573693 40 H 13.989383 4.506361 6.160430 4.656748 6.460747 41 H 13.082464 5.818786 6.625670 6.125801 5.584096 42 H 11.816753 4.953046 3.588874 2.556543 6.884707 43 H 6.650393 5.160837 4.728048 5.461439 5.941633 44 H 10.988762 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864843 5.947542 7.128850 6.743542 46 H 4.604688 5.593552 4.493758 6.030724 3.873532 47 H 2.681454 8.978769 7.732696 9.162560 8.243650 48 H 2.681888 8.068780 6.699109 8.357970 6.136606 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195153 4.736505 2.437530 0.000000 40 H 4.958312 6.157148 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381975 4.737904 43 H 6.825422 5.583465 6.725467 8.406024 9.388546 44 H 7.341776 8.396521 3.699605 4.735684 7.230594 45 H 8.036321 6.761492 7.502178 9.376745 11.223385 46 H 5.574423 4.970719 4.392867 6.073552 9.528890 47 H 9.776799 8.567544 8.855661 10.818035 13.326410 48 H 7.894969 7.254290 6.452368 8.137879 11.955055 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685644 0.000000 44 H 5.905001 4.173174 9.360455 0.000000 45 H 11.717495 9.243626 2.261381 10.099070 0.000000 46 H 8.541881 7.991247 4.803782 7.415873 4.302299 47 H 13.269024 11.115817 4.711871 11.241918 2.453860 48 H 10.584775 10.119063 6.354710 8.923358 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375689435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2469. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 327 221. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000597 -0.000002799 -0.000001922 2 9 0.000000414 -0.000002366 -0.000000608 3 9 -0.000000046 0.000000572 -0.000000101 4 8 -0.000000239 0.000001230 0.000000537 5 7 -0.000000244 -0.000001208 0.000002684 6 7 0.000000191 -0.000000162 -0.000001202 7 7 -0.000000308 0.000000356 0.000003398 8 7 -0.000000325 -0.000001347 0.000004679 9 7 -0.000000422 0.000002896 -0.000000042 10 6 0.000000000 -0.000000089 0.000000002 11 6 0.000000248 -0.000000436 -0.000001457 12 6 0.000000007 -0.000001394 0.000001162 13 6 -0.000000006 0.000000094 0.000000144 14 6 0.000000189 0.000000912 -0.000002481 15 6 0.000000268 -0.000000739 -0.000001490 16 6 0.000000189 -0.000001027 -0.000000345 17 6 -0.000000212 0.000001432 0.000000317 18 6 0.000000284 -0.000000796 -0.000001448 19 6 0.000000185 -0.000000927 -0.000000361 20 6 -0.000000231 0.000001619 0.000000255 21 6 -0.000000214 -0.000001686 0.000003462 22 6 0.000000515 -0.000002141 -0.000001755 23 6 -0.000000112 0.000000398 -0.000000018 24 6 0.000000131 -0.000000042 -0.000001069 25 6 -0.000000744 0.000000056 0.000004506 26 6 0.000000140 -0.000000697 -0.000001299 27 6 -0.000000129 0.000001377 -0.000000517 28 6 0.000000128 0.000000036 -0.000000918 29 6 -0.000000370 0.000002170 -0.000000432 30 6 -0.000000197 0.000001475 -0.000000507 31 6 -0.000000037 0.000002356 -0.000000352 32 1 0.000000382 -0.000001325 -0.000001854 33 1 0.000000042 -0.000001313 0.000001245 34 1 0.000000207 -0.000002322 0.000000838 35 1 0.000000036 0.000001796 -0.000002200 36 1 0.000000165 0.000001199 -0.000002570 37 1 0.000000380 0.000000580 -0.000003629 38 1 -0.000000384 0.000001310 0.000001547 39 1 -0.000000390 0.000002350 0.000000553 40 1 0.000000321 -0.000001844 -0.000000628 41 1 -0.000000406 0.000002645 0.000000497 42 1 0.000000049 -0.000002959 0.000003093 43 1 0.000000634 -0.000003042 -0.000001849 44 1 -0.000000767 0.000000814 0.000005415 45 1 0.000000455 -0.000001771 -0.000001636 46 1 -0.000000184 0.000001918 -0.000000473 47 1 0.000000224 -0.000000441 -0.000001161 48 1 -0.000000414 0.000003281 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005415 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000039 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= -1.41D-11 DEPred=-4.39D-12 R= 3.21D+00 Trust test= 3.21D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.49240573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 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 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.437277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785102 2.573003 2 9 0 -3.575938 -1.125966 1.748576 3 9 0 -7.051389 -1.125022 -1.411083 4 8 0 -0.882153 0.266452 -1.285302 5 7 0 -2.115593 2.064141 0.705512 6 7 0 1.549898 -1.023393 0.242599 7 7 0 -1.794350 2.768374 -0.415980 8 7 0 -3.442162 3.817341 0.726083 9 7 0 8.661468 1.011284 -1.651983 10 6 0 -1.571930 -0.220243 -0.149371 11 6 0 -0.893976 -1.578995 0.258517 12 6 0 -1.436425 0.809743 1.008317 13 6 0 -3.058005 -0.467614 -0.480735 14 6 0 -0.817062 -2.549925 -0.934205 15 6 0 0.478254 -1.405637 0.870533 16 6 0 -3.986879 -0.904015 0.469160 17 6 0 -3.548270 -0.266472 -1.777160 18 6 0 2.663828 -0.995031 1.065030 19 6 0 -5.327196 -1.132326 0.191431 20 6 0 -4.886041 -0.481828 -2.108329 21 6 0 -3.098643 2.706271 1.366372 22 6 0 2.423527 -1.376949 2.363741 23 6 0 -5.753538 -0.911333 -1.112613 24 6 0 3.958286 -0.571922 0.500201 25 6 0 -2.620992 3.804832 -0.356616 26 6 0 5.141452 -0.594378 1.261507 27 6 0 4.024942 -0.131305 -0.833905 28 6 0 6.350341 -0.188705 0.714269 29 6 0 5.229270 0.276305 -1.392289 30 6 0 6.403541 0.251190 -0.620689 31 6 0 7.648672 0.670259 -1.189753 32 1 0 -1.535272 -2.019421 1.026492 33 1 0 -0.376973 1.023141 1.163581 34 1 0 -1.864323 0.423975 1.932570 35 1 0 -0.165976 -2.147789 -1.711285 36 1 0 -1.809384 -2.719921 -1.358796 37 1 0 -0.415356 -3.512133 -0.605528 38 1 0 -1.066915 1.224737 -1.353724 39 1 0 -2.850967 0.060770 -2.538578 40 1 0 -6.007414 -1.468694 0.964109 41 1 0 -5.253129 -0.322687 -3.115593 42 1 0 -3.519735 2.338854 2.291400 43 1 0 3.112708 -1.438324 3.192789 44 1 0 -2.623633 4.572582 -1.117828 45 1 0 5.124492 -0.935357 2.290813 46 1 0 3.117031 -0.112267 -1.424345 47 1 0 7.255010 -0.211680 1.311729 48 1 0 5.267211 0.614996 -2.421870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463813 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668647 4.289490 6.325463 0.000000 5 N 5.155638 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759402 3.148500 4.814870 7 N 6.016595 4.798463 6.617040 2.801328 1.362676 8 N 7.243440 5.049720 6.482356 4.817481 2.198617 9 N 9.385265 12.879665 15.859247 9.579663 11.082028 10 C 3.912031 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743178 2.978669 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950442 14 C 3.921305 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157601 7.872740 3.048640 4.335277 16 C 5.267590 1.361999 3.602135 3.753326 3.516749 17 C 6.308914 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278460 10.026638 4.437271 5.686005 19 C 6.570203 2.343426 2.353921 4.888326 4.560271 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043791 3.880713 6.165814 4.230475 1.347388 22 C 1.724365 6.036141 10.202293 5.190742 5.932490 23 C 7.535922 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657019 11.188023 5.226925 6.624424 25 C 7.160294 5.445780 6.711466 4.050451 2.100845 26 C 4.724799 8.747155 12.493586 6.596293 7.748649 27 C 4.999353 8.089001 11.135785 4.943839 6.700444 28 C 6.102536 10.023935 13.601477 7.517607 8.760561 29 C 6.319482 9.453206 12.360366 6.112368 7.845007 30 C 6.795677 10.348912 13.548203 7.315961 8.810292 31 C 8.223337 11.741043 14.810936 8.540912 10.043695 32 H 2.778626 2.341791 6.096660 3.316047 4.137062 33 H 3.341904 3.897982 7.469359 2.612434 2.077573 34 H 3.490556 2.316419 6.362786 3.368110 2.063723 35 H 4.398462 4.964132 6.967430 2.554003 5.232807 36 H 4.789703 3.913716 5.479512 3.127872 5.219424 37 H 3.803968 4.607047 7.098179 3.867518 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883090 40 H 6.964475 2.577775 2.617161 5.859939 5.262516 41 H 8.406659 5.207530 2.604387 4.775194 5.490166 42 H 5.950918 3.507534 6.178948 4.903518 2.135913 43 H 2.456337 6.849913 11.162556 6.238467 6.766752 44 H 8.093209 6.449543 7.221752 4.647962 3.142443 45 H 4.454132 8.719395 12.727611 7.093147 7.995561 46 H 4.932212 7.476019 10.218738 4.019482 6.054205 47 H 6.799630 10.878244 14.591811 8.554917 9.662042 48 H 7.142312 9.931005 12.481877 6.263222 8.147781 6 7 8 9 10 6 N 0.000000 7 N 5.098550 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674231 12.650178 0.000000 10 C 3.247230 3.008718 4.535005 10.416187 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586758 2.448054 3.626056 10.444389 1.555467 13 C 4.697325 3.474570 4.468202 11.870341 1.542534 14 C 3.052485 5.432122 7.084474 10.150860 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542696 4.367734 4.759615 12.967201 2.584976 17 C 5.535672 3.760231 4.791139 12.277053 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878147 5.297680 5.323383 14.271509 3.879441 20 C 6.873242 4.794414 5.348039 13.637178 3.858661 21 C 6.064832 2.209483 1.327574 12.259023 3.632191 22 C 2.321093 6.534603 8.004303 7.793690 4.859771 23 C 7.428952 5.449836 5.575268 14.552655 4.346410 24 C 2.463842 6.714893 8.607164 5.409099 5.579329 25 C 6.408365 1.327067 1.358938 11.695118 4.164698 26 C 3.757857 7.888436 9.665835 4.843252 6.870230 27 C 2.842626 6.515132 8.589703 4.844805 5.639279 28 C 4.895246 8.738293 10.580248 3.518584 7.969269 29 C 4.230822 7.516304 9.603133 3.519605 6.931647 30 C 5.091923 8.578085 10.557892 2.596063 8.003283 31 C 6.489618 9.704199 11.686794 1.164350 9.321744 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957928 2.747692 4.170653 9.466834 2.167434 34 H 4.075264 3.319155 3.931936 11.134910 2.198861 35 H 2.833046 5.338359 7.228895 9.375875 2.851616 36 H 4.089920 5.568708 7.053260 11.119649 2.787021 37 H 3.282585 6.432909 8.040891 10.195347 3.518847 38 H 3.801321 1.947136 4.085216 9.735294 1.947685 39 H 5.317703 3.599025 5.011920 11.585582 2.724557 40 H 7.604725 6.132480 5.880420 15.105308 4.740463 41 H 7.619030 5.367096 5.931096 14.054808 4.728656 42 H 6.418993 3.239036 2.154567 12.872235 4.037362 43 H 3.364248 7.402617 8.756310 7.762805 5.882142 44 H 7.112247 2.106055 2.154156 11.845745 5.001516 45 H 4.120759 8.301490 9.920891 5.643160 7.162958 46 H 2.462673 5.782435 7.942869 5.661711 4.860409 47 H 5.860906 9.682800 11.445762 3.501050 8.947053 48 H 4.858203 7.650247 9.798867 3.502963 7.255049 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593323 3.657460 1.400549 3.658445 4.951855 18 C 3.694516 4.480234 5.950371 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859830 5.851421 20 C 4.768890 4.825089 2.447648 4.712980 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638752 6.242204 4.770088 2.452464 23 C 5.093241 5.108612 2.803936 5.204383 6.558386 24 C 4.961558 5.591966 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185483 26 C 6.196923 6.730834 8.383470 6.644487 4.749360 27 C 5.242609 5.840024 7.099715 5.413389 4.136185 28 C 7.390585 7.856022 9.488034 7.724279 5.998896 29 C 6.607681 7.104855 8.370381 6.689959 5.524622 30 C 7.574717 8.026874 9.489842 7.751235 6.330707 31 C 8.951730 9.348260 10.790292 9.061101 7.743967 32 H 1.093170 2.830949 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156432 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787134 3.891318 2.134660 3.677840 4.985589 40 H 5.163068 5.107561 3.433475 5.631377 6.486650 41 H 5.653772 5.732038 3.432499 5.421967 7.064752 42 H 5.135832 2.885249 3.971674 6.450514 5.658974 43 H 4.968225 5.524521 7.246706 5.806103 3.512021 44 H 6.536661 4.482066 5.098838 7.350341 7.022420 45 H 6.384862 6.909110 8.651793 6.950514 4.881177 46 H 4.590370 5.244226 6.256815 4.653977 3.728594 47 H 8.329753 8.756507 10.470754 8.698848 6.895260 48 H 7.068119 7.532785 8.616802 7.017710 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824673 4.349846 6.855400 4.591488 5.043046 22 C 6.701224 7.351365 1.374866 8.053103 8.615708 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850354 1.474339 9.307501 9.221424 25 C 4.972001 4.410591 7.279360 5.656803 5.155036 26 C 9.167885 9.211530 2.517488 10.536937 10.579181 27 C 8.153792 7.632924 2.490905 9.461281 9.008475 28 C 10.364838 10.207633 3.789931 11.727261 11.589187 29 C 9.476052 8.802724 3.773090 10.767144 10.168923 30 C 10.511094 10.032145 4.287210 11.839926 11.410742 31 C 11.858178 11.251401 5.718908 13.173084 12.621019 32 H 2.750477 3.871105 4.322418 3.982833 4.839313 33 H 4.150611 4.513113 3.650917 5.485966 5.770790 34 H 2.900063 4.132129 4.823935 4.176736 5.126414 35 H 4.571719 3.870866 4.128506 5.593719 5.021163 36 H 3.373489 3.036143 5.372132 4.159167 3.877716 37 H 4.551155 4.660707 4.313692 5.515868 5.606085 38 H 4.047306 2.925770 4.969525 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168203 8.978188 3.405497 1.083817 42 H 3.748998 4.831327 7.131285 4.441382 5.401912 43 H 7.622845 8.392988 2.219316 8.962910 9.643480 44 H 5.862601 4.970525 7.982507 6.447432 5.625534 45 H 9.291743 9.602740 2.749723 10.662269 10.943898 46 H 7.394441 6.676414 2.679860 8.657726 8.040744 47 H 11.294659 11.236329 4.664060 12.665487 12.616453 48 H 9.813441 8.882868 4.639856 11.050970 10.217135 21 22 23 24 25 21 C 0.000000 22 C 6.939869 0.000000 23 C 5.126489 8.897540 0.000000 24 C 7.829243 2.544865 9.850680 0.000000 25 C 2.098493 7.726472 5.711969 7.948397 0.000000 26 C 8.877187 3.035532 11.155165 1.407115 9.067906 27 C 7.977375 3.786964 9.813500 1.406565 7.738825 28 C 9.904010 4.421827 12.262282 2.431996 9.878256 29 C 9.103245 4.971238 11.050374 2.432367 8.668895 30 C 10.013358 5.234326 12.222439 2.813037 9.702593 31 C 11.233161 6.642329 13.495429 4.244751 10.769665 32 H 4.989169 4.227658 4.857715 5.705385 6.083889 33 H 3.206484 3.878609 6.150667 4.666772 3.883868 34 H 2.655749 4.670641 5.116852 6.078344 4.152483 35 H 6.452473 4.889331 5.753962 4.937972 6.579964 36 H 6.207439 5.794686 4.346027 6.429292 6.650976 37 H 7.053862 4.629775 5.959655 5.384814 7.646226 38 H 3.704293 5.724640 5.156100 5.649572 3.172739 39 H 4.723203 7.343028 3.376873 7.483342 4.339568 40 H 5.104224 8.546821 2.165152 10.016716 6.404861 41 H 5.822749 9.490290 2.146821 9.898800 5.619298 42 H 1.080736 7.009621 5.209693 8.222032 3.157344 43 H 7.687284 1.079842 9.870386 2.952234 8.541913 44 H 3.143247 8.543539 6.314242 8.509148 1.081153 45 H 9.040796 2.737798 11.398045 2.167582 9.458900 46 H 7.373389 4.053389 8.911940 2.150086 7.029127 47 H 10.757116 5.080139 13.251010 3.414197 10.791254 48 H 9.418690 5.912399 11.202711 3.414756 8.755803 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831151 6.159710 8.101351 7.541876 8.419835 33 H 5.751432 4.969863 6.850343 6.206464 7.053715 34 H 7.111136 6.530326 8.327085 7.835532 8.654858 35 H 6.278485 4.732842 7.223829 5.923401 7.078351 36 H 7.726451 6.404358 8.791232 7.649911 8.764955 37 H 6.548070 5.585552 7.652561 6.843468 7.788465 38 H 6.977996 5.294909 7.828799 6.367335 7.569204 39 H 8.874043 7.086672 9.762547 8.163986 9.453067 40 H 11.187050 10.279573 12.426379 11.612955 12.629386 41 H 11.281850 9.556428 12.219914 10.639984 11.934481 42 H 9.202212 8.531785 10.309913 9.714359 10.550356 43 H 2.925389 4.330673 4.264608 5.333173 5.312876 44 H 9.625760 8.149276 10.322725 8.955524 10.020551 45 H 1.084447 3.408720 2.132061 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371003 3.258471 0.000000 34 H 10.015320 2.626677 1.778357 0.000000 35 H 8.323588 3.063800 4.285344 4.772424 0.000000 36 H 10.048717 2.501088 4.735473 4.551944 1.775492 37 H 9.102871 2.479090 4.868257 4.902488 1.773788 38 H 8.734746 4.050846 2.617917 3.475170 3.509056 39 H 10.603454 4.332202 4.555523 4.593097 3.573699 40 H 13.989387 4.506357 6.160430 4.656749 6.460751 41 H 13.082480 5.818783 6.625668 6.125802 5.584103 42 H 11.816766 4.953044 3.588876 2.556543 6.884704 43 H 6.650397 5.160836 4.728040 5.461423 5.941637 44 H 10.988792 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864850 5.947477 7.128791 6.743577 46 H 4.604688 5.593546 4.493838 6.030781 3.873477 47 H 2.681454 8.978772 7.732651 9.162518 8.243674 48 H 2.681888 8.068775 6.699168 8.358015 6.136565 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195156 4.736509 2.437528 0.000000 40 H 4.958318 6.157152 6.085677 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381970 4.737898 43 H 6.825424 5.583469 6.725468 8.406026 9.388533 44 H 7.341776 8.396520 3.699606 4.735679 7.230592 45 H 8.036352 6.761544 7.502145 9.376739 11.223366 46 H 5.574381 4.970644 4.392946 6.073587 9.528909 47 H 9.776820 8.567577 8.855640 10.818034 13.326396 48 H 7.894935 7.254230 6.452431 8.137912 11.955074 41 42 43 44 45 41 H 0.000000 42 H 6.270887 0.000000 43 H 10.536961 7.685628 0.000000 44 H 5.904995 4.173174 9.360450 0.000000 45 H 11.717492 9.243545 2.261374 10.098994 0.000000 46 H 8.541907 7.991334 4.803787 7.415996 4.302299 47 H 13.269025 11.115760 4.711869 11.241864 2.453858 48 H 10.584803 10.119142 6.354715 8.923477 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374920038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1351 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1636 725. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000576 -0.000002470 -0.000001929 2 9 0.000000347 -0.000002372 -0.000000592 3 9 -0.000000098 0.000000565 -0.000000105 4 8 -0.000000203 0.000001292 0.000000463 5 7 -0.000000053 -0.000000855 0.000002567 6 7 0.000000117 0.000000091 -0.000001215 7 7 -0.000000654 -0.000000081 0.000003175 8 7 -0.000000516 -0.000001093 0.000004675 9 7 -0.000000396 0.000002911 -0.000000024 10 6 -0.000000003 -0.000000026 0.000000256 11 6 0.000000200 -0.000000358 -0.000001472 12 6 0.000000074 -0.000001126 0.000001196 13 6 -0.000000042 0.000000105 -0.000000157 14 6 0.000000198 0.000000827 -0.000002600 15 6 0.000000368 -0.000001141 -0.000001497 16 6 0.000000148 -0.000001085 -0.000000223 17 6 -0.000000263 0.000001420 0.000000321 18 6 0.000000250 -0.000000810 -0.000001206 19 6 0.000000142 -0.000000922 -0.000000347 20 6 -0.000000279 0.000001584 0.000000326 21 6 -0.000000127 -0.000002196 0.000003398 22 6 0.000000524 -0.000002397 -0.000001707 23 6 0.000000066 0.000000460 -0.000000127 24 6 0.000000149 -0.000000005 -0.000001104 25 6 -0.000000328 0.000000018 0.000004743 26 6 0.000000379 -0.000000679 -0.000001259 27 6 -0.000000111 0.000001463 -0.000000728 28 6 0.000000073 0.000000045 -0.000001021 29 6 -0.000000181 0.000002178 -0.000000274 30 6 -0.000000126 0.000001509 -0.000000551 31 6 -0.000000338 0.000002256 -0.000000290 32 1 0.000000444 -0.000001314 -0.000001855 33 1 -0.000000018 -0.000001313 0.000001271 34 1 0.000000210 -0.000002368 0.000000793 35 1 0.000000023 0.000001824 -0.000002168 36 1 0.000000136 0.000001221 -0.000002564 37 1 0.000000348 0.000000587 -0.000003600 38 1 -0.000000334 0.000001296 0.000001607 39 1 -0.000000366 0.000002320 0.000000609 40 1 0.000000325 -0.000001851 -0.000000609 41 1 -0.000000427 0.000002635 0.000000515 42 1 -0.000000066 -0.000002928 0.000003170 43 1 0.000000644 -0.000003025 -0.000001963 44 1 -0.000000786 0.000000863 0.000005371 45 1 0.000000426 -0.000001829 -0.000001644 46 1 -0.000000202 0.000001947 -0.000000459 47 1 0.000000204 -0.000000478 -0.000001173 48 1 -0.000000453 0.000003306 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005371 RMS 0.000001479 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 0.000000053 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= -4.09D-12 DEPred=-1.44D-11 R= 2.85D-01 Trust test= 2.85D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.84760606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 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0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13409 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00001 -0.00001 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00001 -0.00001 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.293179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785097 2.573019 2 9 0 -3.575948 -1.125950 1.748582 3 9 0 -7.051384 -1.125030 -1.411093 4 8 0 -0.882146 0.266436 -1.285298 5 7 0 -2.115592 2.064145 0.705494 6 7 0 1.549895 -1.023391 0.242611 7 7 0 -1.794345 2.768364 -0.416006 8 7 0 -3.442148 3.817353 0.726049 9 7 0 8.661453 1.011315 -1.651987 10 6 0 -1.571929 -0.220248 -0.149365 11 6 0 -0.893978 -1.578997 0.258537 12 6 0 -1.436427 0.809749 1.008314 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817069 -2.549940 -0.934174 15 6 0 0.478254 -1.405636 0.870549 16 6 0 -3.986882 -0.904011 0.469162 17 6 0 -3.548262 -0.266491 -1.777162 18 6 0 2.663829 -0.995032 1.065037 19 6 0 -5.327199 -1.132321 0.191429 20 6 0 -4.886031 -0.481847 -2.108336 21 6 0 -3.098638 2.706286 1.366347 22 6 0 2.423533 -1.376951 2.363749 23 6 0 -5.753533 -0.911340 -1.112620 24 6 0 3.958284 -0.571921 0.500203 25 6 0 -2.620978 3.804830 -0.356649 26 6 0 5.141469 -0.594465 1.261477 27 6 0 4.024917 -0.131213 -0.833874 28 6 0 6.350355 -0.188784 0.714238 29 6 0 5.229243 0.276405 -1.392259 30 6 0 6.403532 0.251205 -0.620690 31 6 0 7.648660 0.670282 -1.189757 32 1 0 -1.535274 -2.019413 1.026518 33 1 0 -0.376976 1.023145 1.163583 34 1 0 -1.864332 0.423988 1.932567 35 1 0 -0.165981 -2.147815 -1.711258 36 1 0 -1.809391 -2.719936 -1.358764 37 1 0 -0.415367 -3.512146 -0.605487 38 1 0 -1.066905 1.224722 -1.353728 39 1 0 -2.850954 0.060743 -2.538580 40 1 0 -6.007421 -1.468681 0.964107 41 1 0 -5.253115 -0.322715 -3.115602 42 1 0 -3.519734 2.338881 2.291379 43 1 0 3.112718 -1.438320 3.192794 44 1 0 -2.623614 4.572572 -1.117869 45 1 0 5.124526 -0.935523 2.290757 46 1 0 3.116993 -0.112111 -1.424289 47 1 0 7.255039 -0.211827 1.311672 48 1 0 5.267166 0.615167 -2.421818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463832 0.000000 3 F 8.794696 4.697042 0.000000 4 O 4.668648 4.289491 6.325464 0.000000 5 N 5.155652 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343476 8.759398 3.148489 4.814865 7 N 6.016605 4.798461 6.617036 2.801324 1.362676 8 N 7.243455 5.049725 6.482369 4.817483 2.198617 9 N 9.385264 12.879664 15.859231 9.579644 11.082006 10 C 3.912037 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743191 2.978670 6.412849 2.421378 1.458243 13 C 5.064398 2.381494 4.152692 2.433211 2.950442 14 C 3.921300 4.103212 6.412839 2.838925 5.066009 15 C 1.767061 4.157610 7.872742 3.048637 4.335280 16 C 5.267604 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278470 10.026638 4.437264 5.686009 19 C 6.570217 2.343426 2.353921 4.888326 4.560271 20 C 7.450219 4.123955 2.364018 4.155528 4.698408 21 C 6.043808 3.880717 6.165821 4.230476 1.347388 22 C 1.724365 6.036159 10.202301 5.190740 5.932504 23 C 7.535933 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657027 11.188019 5.226914 6.624421 25 C 7.160305 5.445783 6.711472 4.050451 2.100844 26 C 4.724800 8.747178 12.493590 6.596299 7.748694 27 C 4.999352 8.088989 11.135766 4.943802 6.700380 28 C 6.102536 10.023953 13.601477 7.517609 8.760594 29 C 6.319481 9.453194 12.360346 6.112333 7.844946 30 C 6.795676 10.348915 13.548192 7.315945 8.810277 31 C 8.223336 11.741044 14.810922 8.540894 10.043676 32 H 2.778626 2.341795 6.096666 3.316048 4.137060 33 H 3.341913 3.897982 7.469360 2.612436 2.077573 34 H 3.490576 2.316417 6.362784 3.368110 2.063723 35 H 4.398456 4.964130 6.967422 2.554005 5.232808 36 H 4.789701 3.913710 5.479503 3.127875 5.219420 37 H 3.803960 4.607044 7.098172 3.867520 5.975320 38 H 5.274527 4.630905 6.429511 0.978330 2.458611 39 H 6.525631 4.507063 4.507870 2.342911 3.883090 40 H 6.964491 2.577775 2.617161 5.859940 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490166 42 H 5.950939 3.507540 6.178958 4.903520 2.135913 43 H 2.456338 6.849933 11.162566 6.238465 6.766768 44 H 8.093218 6.449546 7.221758 4.647962 3.142443 45 H 4.454132 8.719431 12.727623 7.093166 7.995648 46 H 4.932210 7.475991 10.218711 4.019419 6.054090 47 H 6.799630 10.878272 14.591817 8.554927 9.662102 48 H 7.142310 9.930982 12.481848 6.263173 8.147682 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674201 12.650141 0.000000 10 C 3.247225 3.008715 4.535008 10.416176 0.000000 11 C 2.506286 4.490569 5.986012 10.082960 1.572323 12 C 3.586757 2.448054 3.626055 10.444377 1.555466 13 C 4.697321 3.474567 4.468209 11.870329 1.542535 14 C 3.052490 5.432119 7.084476 10.150870 2.571615 15 C 1.299551 4.923637 6.532232 8.897729 2.578491 16 C 5.542696 4.367731 4.759622 12.967194 2.584977 17 C 5.535665 3.760227 4.791149 12.277035 2.560811 18 C 1.384932 6.019298 7.781833 6.883251 4.474003 19 C 6.878147 5.297676 5.323393 14.271500 3.879442 20 C 6.873236 4.794410 5.348051 13.637159 3.858662 21 C 6.064828 2.209483 1.327574 12.258997 3.632193 22 C 2.321093 6.534613 8.004317 7.793689 4.859776 23 C 7.428948 5.449831 5.575280 14.552640 4.346410 24 C 2.463842 6.714886 8.607156 5.409099 5.579325 25 C 6.408355 1.327067 1.358938 11.695079 4.164699 26 C 3.757855 7.888478 9.665884 4.843251 6.870242 27 C 2.842628 6.515058 8.589622 4.844805 5.639252 28 C 4.895244 8.738324 10.580283 3.518583 7.969277 29 C 4.230824 7.516230 9.603050 3.519605 6.931622 30 C 5.091923 8.578063 10.557866 2.596063 8.003274 31 C 6.489617 9.704173 11.686761 1.164349 9.321733 32 H 3.335391 5.007075 6.147706 10.969637 2.149660 33 H 2.957927 2.747695 4.170650 9.466824 2.167435 34 H 4.075267 3.319155 3.931936 11.134905 2.198860 35 H 2.833048 5.338357 7.228898 9.375883 2.851616 36 H 4.089923 5.568703 7.053262 11.119657 2.787019 37 H 3.282594 6.432907 8.040893 10.195367 3.518846 38 H 3.801309 1.947132 4.085216 9.735268 1.947685 39 H 5.317692 3.599021 5.011929 11.585558 2.724556 40 H 7.604726 6.132476 5.880430 15.105303 4.740464 41 H 7.619021 5.367092 5.931109 14.054786 4.728656 42 H 6.418992 3.239036 2.154567 12.872213 4.037365 43 H 3.364248 7.402628 8.756324 7.762801 5.882146 44 H 7.112235 2.106055 2.154156 11.845698 5.001516 45 H 4.120754 8.301574 9.920991 5.643160 7.162984 46 H 2.462678 5.782301 7.942731 5.661711 4.860361 47 H 5.860904 9.682859 11.445832 3.501049 8.947070 48 H 4.858205 7.650129 9.798736 3.502963 7.255011 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092482 0.000000 15 C 1.512492 2.931367 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837467 4.511117 17 C 3.593322 3.657460 1.400548 3.658440 4.951853 18 C 3.694516 4.480240 5.950371 4.304791 2.232299 19 C 4.456172 4.424594 2.458227 4.859825 5.851425 20 C 4.768890 4.825090 2.447648 4.712973 6.205053 21 C 4.944838 2.547153 3.672471 6.174615 5.472465 22 C 3.934288 4.638766 6.242211 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204376 6.558388 24 C 4.961558 5.591968 7.085295 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730872 8.383479 6.644467 4.749358 27 C 5.242611 5.839979 7.099692 5.413421 4.136186 28 C 7.390583 7.856050 9.488039 7.724265 5.998894 29 C 6.607683 7.104813 8.370358 6.689989 5.524623 30 C 7.574717 8.026867 9.489833 7.751242 6.330706 31 C 8.951730 9.348250 10.790280 9.061109 7.743966 32 H 1.093170 2.830946 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166678 2.591576 34 H 2.784944 1.089108 2.836165 4.261363 3.156440 35 H 2.175690 4.213940 3.563851 1.090633 2.762534 36 H 2.180685 4.266244 2.720827 1.092648 3.454061 37 H 2.170869 4.725007 4.033389 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806115 3.775407 39 H 3.787131 3.891318 2.134659 3.677835 4.985584 40 H 5.163070 5.107561 3.433475 5.631372 6.486656 41 H 5.653772 5.732039 3.432499 5.421961 7.064751 42 H 5.135835 2.885250 3.971681 6.450516 5.658981 43 H 4.968226 5.524535 7.246713 5.806099 3.512022 44 H 6.536661 4.482065 5.098841 7.350342 7.022418 45 H 6.384855 6.909179 8.651814 6.950473 4.881173 46 H 4.590375 5.244141 6.256776 4.654037 3.728597 47 H 8.329750 8.756553 10.470768 8.698823 6.895258 48 H 7.068123 7.532718 8.616767 7.017756 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677972 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349852 6.855404 4.591494 5.043053 22 C 6.701235 7.351367 1.374866 8.053115 8.615711 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850345 1.474339 9.307501 9.221416 25 C 4.972005 4.410596 7.279357 5.656808 5.155043 26 C 9.167899 9.211532 2.517488 10.536949 10.579182 27 C 8.153775 7.632898 2.490905 9.461265 9.008452 28 C 10.364848 10.207630 3.789930 11.727269 11.589183 29 C 9.476034 8.802697 3.773090 10.767127 10.168897 30 C 10.511090 10.032130 4.287209 11.839921 11.410727 31 C 11.858172 11.251384 5.718908 13.173076 12.621001 32 H 2.750482 3.871109 4.322418 3.982838 4.839317 33 H 4.150611 4.513114 3.650924 5.485966 5.770791 34 H 2.900061 4.132127 4.823947 4.176734 5.126412 35 H 4.571714 3.870859 4.128504 5.593712 5.021155 36 H 3.373480 3.036137 5.372132 4.159158 3.877708 37 H 4.551150 4.660701 4.313694 5.515862 5.606078 38 H 4.047307 2.925772 4.969517 5.108156 4.250592 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749006 4.831335 7.131293 4.441391 5.401922 43 H 7.622859 8.392991 2.219315 8.962924 9.643485 44 H 5.862604 4.970530 7.982502 6.447437 5.625541 45 H 9.291769 9.602751 2.749721 10.662292 10.943907 46 H 7.394410 6.676374 2.679861 8.657698 8.040710 47 H 11.294677 11.236333 4.664060 12.665502 12.616455 48 H 9.813413 8.882830 4.639856 11.050943 10.217100 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126497 8.897547 0.000000 24 C 7.829240 2.544865 9.850676 0.000000 25 C 2.098493 7.726481 5.711975 7.948386 0.000000 26 C 8.877236 3.035534 11.155171 1.407115 9.067950 27 C 7.977306 3.786962 9.813480 1.406565 7.738740 28 C 9.904047 4.421827 12.262284 2.431996 9.878287 29 C 9.103177 4.971236 11.050353 2.432367 8.668808 30 C 10.013340 5.234325 12.222428 2.813037 9.702564 31 C 11.233138 6.642327 13.495416 4.244750 10.769629 32 H 4.989171 4.227658 4.857721 5.705385 6.083889 33 H 3.206481 3.878622 6.150667 4.666775 3.883866 34 H 2.655749 4.670662 5.116850 6.078352 4.152483 35 H 6.452475 4.889325 5.753954 4.937972 6.579966 36 H 6.207438 5.794684 4.346017 6.429293 6.650976 37 H 7.053863 4.629770 5.959648 5.384821 7.646226 38 H 3.704292 5.724639 5.156101 5.649559 3.172738 39 H 4.723209 7.343024 3.376873 7.483328 4.339574 40 H 5.104230 8.546835 2.165152 10.016719 6.404866 41 H 5.822757 9.490291 2.146821 9.898789 5.619306 42 H 1.080737 7.009641 5.209703 8.222033 3.157343 43 H 7.687302 1.079842 9.870395 2.952232 8.541922 44 H 3.143247 8.543546 6.314248 8.509133 1.081153 45 H 9.040893 2.737800 11.398059 2.167582 9.458993 46 H 7.373268 4.053387 8.911910 2.150086 7.028982 47 H 10.757184 5.080141 13.251017 3.414197 10.791318 48 H 9.418580 5.912397 11.202680 3.414756 8.755666 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751476 4.969813 6.850376 6.206419 7.053709 34 H 7.111178 6.530291 8.327118 7.835500 8.654857 35 H 6.278461 4.732876 7.223812 5.923431 7.078356 36 H 7.726432 6.404385 8.791218 7.649938 8.764961 37 H 6.548041 5.585605 7.652541 6.843518 7.788480 38 H 6.978012 5.294852 7.828807 6.367281 7.569181 39 H 8.874039 7.086641 9.762539 8.163954 9.453047 40 H 11.187065 10.279560 12.426391 11.612941 12.629384 41 H 11.281846 9.556403 12.219907 10.639956 11.934462 42 H 9.202264 8.531725 10.309952 9.714298 10.550343 43 H 2.925391 4.330669 4.264607 5.333168 5.312873 44 H 9.625803 8.149185 10.322753 8.955428 10.020517 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370994 3.258466 0.000000 34 H 10.015317 2.626673 1.778357 0.000000 35 H 8.323595 3.063800 4.285349 4.772424 0.000000 36 H 10.048724 2.501089 4.735474 4.551938 1.775492 37 H 9.102889 2.479090 4.868260 4.902486 1.773788 38 H 8.734721 4.050845 2.617917 3.475169 3.509059 39 H 10.603431 4.332203 4.555524 4.593095 3.573691 40 H 13.989383 4.506362 6.160430 4.656747 6.460745 41 H 13.082458 5.818788 6.625670 6.125801 5.584094 42 H 11.816748 4.953047 3.588873 2.556544 6.884708 43 H 6.650393 5.160838 4.728052 5.461446 5.941631 44 H 10.988751 7.016919 4.780255 5.205038 7.180228 45 H 4.589536 6.864842 5.947557 7.128865 6.743534 46 H 4.604688 5.593554 4.493741 6.030712 3.873545 47 H 2.681454 8.978768 7.732706 9.162570 8.243645 48 H 2.681888 8.068781 6.699096 8.357959 6.136616 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736504 2.437530 0.000000 40 H 4.958309 6.157146 6.085678 4.956938 0.000000 41 H 4.548888 6.314821 4.798241 2.500074 4.304213 42 H 6.468419 7.229346 4.532606 5.381977 4.737907 43 H 6.825422 5.583464 6.725467 8.406023 9.388551 44 H 7.341776 8.396521 3.699605 4.735685 7.230596 45 H 8.036314 6.761481 7.502183 9.376745 11.223391 46 H 5.574433 4.970738 4.392846 6.073542 9.528885 47 H 9.776795 8.567539 8.855664 10.818033 13.326414 48 H 7.894977 7.254306 6.452351 8.137869 11.955050 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685650 0.000000 44 H 5.905003 4.173174 9.360457 0.000000 45 H 11.717496 9.243644 2.261382 10.099086 0.000000 46 H 8.541873 7.991226 4.803781 7.415842 4.302299 47 H 13.269023 11.115830 4.711871 11.241927 2.453860 48 H 10.584766 10.119043 6.354709 8.923326 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375625213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3320 2889. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000634 -0.000002929 -0.000001951 2 9 0.000000431 -0.000002357 -0.000000638 3 9 -0.000000045 0.000000570 -0.000000106 4 8 -0.000000279 0.000001226 0.000000583 5 7 -0.000000420 -0.000001127 0.000002606 6 7 0.000000216 -0.000000258 -0.000001282 7 7 -0.000000214 0.000000495 0.000003640 8 7 -0.000000432 -0.000001394 0.000004871 9 7 -0.000000358 0.000002908 -0.000000085 10 6 -0.000000037 -0.000000086 -0.000000136 11 6 0.000000286 -0.000000482 -0.000001501 12 6 -0.000000059 -0.000001438 0.000001159 13 6 -0.000000018 0.000000077 0.000000260 14 6 0.000000194 0.000000952 -0.000002447 15 6 0.000000185 -0.000000595 -0.000001398 16 6 0.000000265 -0.000000984 -0.000000405 17 6 -0.000000139 0.000001436 0.000000380 18 6 0.000000334 -0.000000807 -0.000001498 19 6 0.000000213 -0.000000935 -0.000000341 20 6 -0.000000201 0.000001640 0.000000198 21 6 -0.000000119 -0.000001714 0.000003574 22 6 0.000000463 -0.000002044 -0.000001731 23 6 -0.000000200 0.000000369 0.000000033 24 6 0.000000152 -0.000000047 -0.000001039 25 6 -0.000000659 -0.000000069 0.000004169 26 6 0.000000072 -0.000000701 -0.000001296 27 6 -0.000000104 0.000001356 -0.000000480 28 6 0.000000166 0.000000081 -0.000001006 29 6 -0.000000288 0.000002186 -0.000000447 30 6 -0.000000154 0.000001499 -0.000000554 31 6 -0.000000218 0.000002299 -0.000000234 32 1 0.000000356 -0.000001333 -0.000001840 33 1 0.000000062 -0.000001328 0.000001236 34 1 0.000000219 -0.000002308 0.000000852 35 1 0.000000028 0.000001777 -0.000002198 36 1 0.000000188 0.000001194 -0.000002563 37 1 0.000000394 0.000000578 -0.000003638 38 1 -0.000000397 0.000001280 0.000001524 39 1 -0.000000407 0.000002359 0.000000526 40 1 0.000000313 -0.000001842 -0.000000635 41 1 -0.000000401 0.000002646 0.000000485 42 1 0.000000093 -0.000002935 0.000003030 43 1 0.000000622 -0.000003046 -0.000001815 44 1 -0.000000784 0.000000862 0.000005398 45 1 0.000000464 -0.000001775 -0.000001645 46 1 -0.000000207 0.000001925 -0.000000479 47 1 0.000000213 -0.000000459 -0.000001161 48 1 -0.000000423 0.000003278 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005398 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000058 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= -1.23D-11 DEPred=-2.29D-11 R= 5.35D-01 Trust test= 5.35D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-5.16155361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07130 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00001 0.00001 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98965 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 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0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.560699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785097 2.573006 2 9 0 -3.575938 -1.125961 1.748578 3 9 0 -7.051388 -1.125027 -1.411081 4 8 0 -0.882153 0.266450 -1.285303 5 7 0 -2.115594 2.064143 0.705507 6 7 0 1.549898 -1.023392 0.242601 7 7 0 -1.794352 2.768374 -0.415986 8 7 0 -3.442164 3.817342 0.726075 9 7 0 8.661468 1.011284 -1.651982 10 6 0 -1.571930 -0.220243 -0.149371 11 6 0 -0.893976 -1.578994 0.258519 12 6 0 -1.436425 0.809746 1.008315 13 6 0 -3.058004 -0.467615 -0.480734 14 6 0 -0.817062 -2.549926 -0.934200 15 6 0 0.478254 -1.405634 0.870535 16 6 0 -3.986878 -0.904014 0.469162 17 6 0 -3.548270 -0.266476 -1.777160 18 6 0 2.663828 -0.995029 1.065031 19 6 0 -5.327196 -1.132326 0.191433 20 6 0 -4.886040 -0.481833 -2.108329 21 6 0 -3.098644 2.706273 1.366367 22 6 0 2.423527 -1.376946 2.363743 23 6 0 -5.753537 -0.911336 -1.112612 24 6 0 3.958287 -0.571921 0.500202 25 6 0 -2.620994 3.804831 -0.356623 26 6 0 5.141457 -0.594400 1.261501 27 6 0 4.024938 -0.131282 -0.833897 28 6 0 6.350346 -0.188727 0.714263 29 6 0 5.229266 0.276328 -1.392281 30 6 0 6.403541 0.251190 -0.620688 31 6 0 7.648673 0.670259 -1.189752 32 1 0 -1.535272 -2.019418 1.026495 33 1 0 -0.376973 1.023144 1.163578 34 1 0 -1.864323 0.423979 1.932568 35 1 0 -0.165975 -2.147792 -1.711281 36 1 0 -1.809383 -2.719923 -1.358792 37 1 0 -0.415355 -3.512133 -0.605521 38 1 0 -1.066915 1.224735 -1.353727 39 1 0 -2.850967 0.060764 -2.538579 40 1 0 -6.007414 -1.468693 0.964112 41 1 0 -5.253128 -0.322695 -3.115593 42 1 0 -3.519736 2.338858 2.291396 43 1 0 3.112708 -1.438318 3.192791 44 1 0 -2.623636 4.572580 -1.117838 45 1 0 5.124500 -0.935399 2.290801 46 1 0 3.117024 -0.112228 -1.424331 47 1 0 7.255018 -0.211720 1.311716 48 1 0 5.267204 0.615036 -2.421857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463813 0.000000 3 F 8.794684 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155639 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759402 3.148500 4.814871 7 N 6.016597 4.798462 6.617040 2.801328 1.362676 8 N 7.243441 5.049718 6.482356 4.817481 2.198617 9 N 9.385265 12.879664 15.859247 9.579663 11.082028 10 C 3.912031 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743179 2.978669 6.412849 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950442 14 C 3.921304 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157601 7.872739 3.048641 4.335278 16 C 5.267590 1.361999 3.602135 3.753325 3.516749 17 C 6.308914 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278460 10.026637 4.437272 5.686006 19 C 6.570203 2.343426 2.353921 4.888326 4.560271 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043792 3.880711 6.165814 4.230475 1.347388 22 C 1.724365 6.036141 10.202293 5.190742 5.932491 23 C 7.535922 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657019 11.188023 5.226926 6.624425 25 C 7.160295 5.445779 6.711466 4.050451 2.100844 26 C 4.724799 8.747158 12.493587 6.596298 7.748662 27 C 4.999353 8.088997 11.135783 4.943834 6.700432 28 C 6.102536 10.023937 13.601478 7.517612 8.760573 29 C 6.319482 9.453202 12.360365 6.112364 7.844997 30 C 6.795677 10.348912 13.548203 7.315961 8.810293 31 C 8.223336 11.741042 14.810936 8.540912 10.043696 32 H 2.778626 2.341792 6.096659 3.316047 4.137062 33 H 3.341905 3.897981 7.469359 2.612434 2.077573 34 H 3.490556 2.316418 6.362787 3.368110 2.063723 35 H 4.398462 4.964132 6.967430 2.554003 5.232807 36 H 4.789703 3.913717 5.479512 3.127872 5.219424 37 H 3.803967 4.607047 7.098179 3.867518 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964474 2.577775 2.617161 5.859939 5.262515 41 H 8.406659 5.207530 2.604387 4.775194 5.490166 42 H 5.950918 3.507532 6.178948 4.903518 2.135913 43 H 2.456337 6.849913 11.162555 6.238468 6.766754 44 H 8.093210 6.449542 7.221752 4.647963 3.142443 45 H 4.454132 8.719400 12.727613 7.093154 7.995584 46 H 4.932212 7.476012 10.218735 4.019471 6.054180 47 H 6.799630 10.878249 14.591813 8.554923 9.662061 48 H 7.142311 9.931000 12.481875 6.263215 8.147762 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970447 2.262725 0.000000 9 N 7.635691 10.674232 12.650179 0.000000 10 C 3.247230 3.008718 4.535005 10.416187 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586759 2.448054 3.626055 10.444388 1.555467 13 C 4.697325 3.474570 4.468201 11.870341 1.542534 14 C 3.052485 5.432122 7.084474 10.150860 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542696 4.367733 4.759613 12.967201 2.584976 17 C 5.535672 3.760231 4.791139 12.277054 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474005 19 C 6.878147 5.297679 5.323382 14.271509 3.879441 20 C 6.873242 4.794414 5.348040 13.637179 3.858661 21 C 6.064832 2.209483 1.327574 12.259024 3.632191 22 C 2.321093 6.534605 8.004305 7.793690 4.859772 23 C 7.428952 5.449835 5.575268 14.552655 4.346410 24 C 2.463842 6.714895 8.607166 5.409099 5.579330 25 C 6.408365 1.327067 1.358938 11.695120 4.164698 26 C 3.757856 7.888450 9.665852 4.843252 6.870234 27 C 2.842627 6.515119 8.589688 4.844805 5.639275 28 C 4.895245 8.738306 10.580263 3.518584 7.969273 29 C 4.230823 7.516292 9.603120 3.519605 6.931643 30 C 5.091923 8.578086 10.557893 2.596063 8.003283 31 C 6.489618 9.704200 11.686795 1.164350 9.321744 32 H 3.335391 5.007078 6.147703 10.969636 2.149660 33 H 2.957928 2.747692 4.170653 9.466834 2.167434 34 H 4.075264 3.319155 3.931936 11.134910 2.198861 35 H 2.833046 5.338359 7.228896 9.375875 2.851616 36 H 4.089920 5.568708 7.053260 11.119649 2.787021 37 H 3.282585 6.432909 8.040891 10.195347 3.518847 38 H 3.801322 1.947137 4.085216 9.735295 1.947684 39 H 5.317703 3.599026 5.011921 11.585582 2.724557 40 H 7.604724 6.132479 5.880419 15.105308 4.740463 41 H 7.619029 5.367096 5.931097 14.054809 4.728656 42 H 6.418993 3.239036 2.154567 12.872234 4.037361 43 H 3.364248 7.402619 8.756311 7.762804 5.882142 44 H 7.112248 2.106055 2.154156 11.845747 5.001516 45 H 4.120758 8.301514 9.920919 5.643160 7.162965 46 H 2.462674 5.782408 7.942840 5.661711 4.860399 47 H 5.860906 9.682820 11.445786 3.501050 8.947059 48 H 4.858203 7.650225 9.798843 3.502963 7.255042 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593323 3.657460 1.400548 3.658445 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859830 5.851420 20 C 4.768890 4.825090 2.447648 4.712979 6.205053 21 C 4.944836 2.547153 3.672465 6.174613 5.472461 22 C 3.934287 4.638754 6.242205 4.770087 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591967 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185483 26 C 6.196922 6.730844 8.383473 6.644481 4.749359 27 C 5.242609 5.840014 7.099712 5.413396 4.136185 28 C 7.390584 7.856030 9.488037 7.724274 5.998895 29 C 6.607682 7.104846 8.370378 6.689965 5.524622 30 C 7.574717 8.026874 9.489843 7.751235 6.330706 31 C 8.951730 9.348260 10.790292 9.061101 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156432 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775412 39 H 3.787133 3.891318 2.134660 3.677839 4.985589 40 H 5.163068 5.107560 3.433475 5.631377 6.486649 41 H 5.653771 5.732038 3.432499 5.421966 7.064752 42 H 5.135831 2.885249 3.971674 6.450513 5.658974 43 H 4.968225 5.524522 7.246706 5.806102 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022420 45 H 6.384860 6.909127 8.651798 6.950503 4.881176 46 H 4.590371 5.244207 6.256808 4.653991 3.728595 47 H 8.329752 8.756519 10.470759 8.698840 6.895260 48 H 7.068120 7.532771 8.616797 7.017720 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824671 4.349846 6.855401 4.591487 5.043046 22 C 6.701224 7.351366 1.374866 8.053103 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850354 1.474339 9.307501 9.221424 25 C 4.972000 4.410591 7.279362 5.656802 5.155036 26 C 9.167888 9.211533 2.517488 10.536939 10.579183 27 C 8.153789 7.632922 2.490904 9.461278 9.008473 28 C 10.364840 10.207635 3.789930 11.727263 11.589189 29 C 9.476049 8.802722 3.773090 10.767142 10.168921 30 C 10.511094 10.032146 4.287210 11.839926 11.410743 31 C 11.858178 11.251402 5.718908 13.173084 12.621019 32 H 2.750477 3.871105 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650918 5.485966 5.770790 34 H 2.900063 4.132129 4.823936 4.176736 5.126414 35 H 4.571719 3.870866 4.128506 5.593719 5.021163 36 H 3.373489 3.036142 5.372131 4.159167 3.877715 37 H 4.551154 4.660706 4.313691 5.515868 5.606084 38 H 4.047306 2.925770 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671857 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168204 8.978188 3.405497 1.083817 42 H 3.748997 4.831327 7.131286 4.441381 5.401913 43 H 7.622845 8.392988 2.219316 8.962910 9.643480 44 H 5.862600 4.970525 7.982510 6.447431 5.625534 45 H 9.291748 9.602744 2.749722 10.662273 10.943901 46 H 7.394435 6.676408 2.679860 8.657721 8.040740 47 H 11.294663 11.236333 4.664060 12.665491 12.616456 48 H 9.813437 8.882864 4.639856 11.050966 10.217132 21 22 23 24 25 21 C 0.000000 22 C 6.939871 0.000000 23 C 5.126489 8.897540 0.000000 24 C 7.829244 2.544865 9.850680 0.000000 25 C 2.098493 7.726474 5.711968 7.948399 0.000000 26 C 8.877201 3.035533 11.155167 1.407115 9.067922 27 C 7.977361 3.786964 9.813498 1.406565 7.738811 28 C 9.904023 4.421827 12.262284 2.431996 9.878271 29 C 9.103233 4.971238 11.050373 2.432367 8.668882 30 C 10.013358 5.234326 12.222439 2.813037 9.702594 31 C 11.233161 6.642328 13.495430 4.244750 10.769666 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206484 3.878611 6.150667 4.666773 3.883868 34 H 2.655749 4.670642 5.116852 6.078344 4.152483 35 H 6.452473 4.889330 5.753962 4.937972 6.579965 36 H 6.207438 5.794686 4.346026 6.429291 6.650976 37 H 7.053861 4.629774 5.959654 5.384813 7.646225 38 H 3.704293 5.724641 5.156100 5.649573 3.172739 39 H 4.723204 7.343028 3.376873 7.483343 4.339569 40 H 5.104223 8.546821 2.165152 10.016716 6.404860 41 H 5.822750 9.490290 2.146821 9.898801 5.619299 42 H 1.080736 7.009622 5.209693 8.222033 3.157344 43 H 7.687285 1.079842 9.870386 2.952234 8.541914 44 H 3.143247 8.543542 6.314242 8.509151 1.081153 45 H 9.040821 2.737799 11.398048 2.167582 9.458928 46 H 7.373362 4.053388 8.911936 2.150086 7.029097 47 H 10.757137 5.080139 13.251013 3.414197 10.791277 48 H 9.418669 5.912398 11.202708 3.414756 8.755778 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831150 6.159711 8.101350 7.541877 8.419835 33 H 5.751444 4.969851 6.850353 6.206454 7.053715 34 H 7.111144 6.530316 8.327092 7.835524 8.654857 35 H 6.278478 4.732850 7.223824 5.923407 7.078351 36 H 7.726445 6.404364 8.791227 7.649917 8.764955 37 H 6.548060 5.585562 7.652553 6.843477 7.788465 38 H 6.978005 5.294901 7.828807 6.367328 7.569204 39 H 8.874046 7.086670 9.762550 8.163984 9.453068 40 H 11.187052 10.279571 12.426381 11.612952 12.629386 41 H 11.281852 9.556426 12.219916 10.639983 11.934481 42 H 9.202225 8.531772 10.309924 9.714347 10.550356 43 H 2.925389 4.330672 4.264608 5.333172 5.312876 44 H 9.625778 8.149262 10.322741 8.955511 10.020553 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371002 3.258471 0.000000 34 H 10.015319 2.626677 1.778357 0.000000 35 H 8.323588 3.063800 4.285344 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551944 1.775492 37 H 9.102872 2.479090 4.868257 4.902487 1.773788 38 H 8.734747 4.050846 2.617916 3.475170 3.509056 39 H 10.603455 4.332201 4.555523 4.593098 3.573699 40 H 13.989387 4.506356 6.160430 4.656749 6.460751 41 H 13.082480 5.818782 6.625669 6.125802 5.584102 42 H 11.816766 4.953044 3.588876 2.556543 6.884704 43 H 6.650396 5.160836 4.728041 5.461424 5.941636 44 H 10.988794 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864847 5.947497 7.128807 6.743566 46 H 4.604688 5.593548 4.493814 6.030764 3.873493 47 H 2.681454 8.978770 7.732666 9.162530 8.243666 48 H 2.681888 8.068777 6.699151 8.358002 6.136576 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195155 4.736508 2.437528 0.000000 40 H 4.958318 6.157152 6.085677 4.956938 0.000000 41 H 4.548894 6.314826 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381971 4.737897 43 H 6.825423 5.583468 6.725469 8.406026 9.388533 44 H 7.341776 8.396520 3.699606 4.735680 7.230591 45 H 8.036342 6.761526 7.502159 9.376744 11.223369 46 H 5.574393 4.970665 4.392927 6.073582 9.528905 47 H 9.776813 8.567564 8.855652 10.818039 13.326399 48 H 7.894944 7.254245 6.452418 8.137908 11.955070 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536961 7.685628 0.000000 44 H 5.904996 4.173174 9.360452 0.000000 45 H 11.717494 9.243569 2.261376 10.099022 0.000000 46 H 8.541904 7.991310 4.803786 7.415965 4.302299 47 H 13.269028 11.115779 4.711870 11.241889 2.453859 48 H 10.584801 10.119122 6.354714 8.923451 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375250607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1644 760. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000572 -0.000002487 -0.000001918 2 9 0.000000358 -0.000002385 -0.000000524 3 9 -0.000000055 0.000000573 -0.000000091 4 8 -0.000000187 0.000001260 0.000000462 5 7 0.000000112 -0.000001117 0.000002616 6 7 0.000000095 0.000000077 -0.000001159 7 7 -0.000000659 -0.000000021 0.000003138 8 7 -0.000000359 -0.000001078 0.000004454 9 7 -0.000000409 0.000002913 -0.000000018 10 6 0.000000044 -0.000000047 0.000000298 11 6 0.000000193 -0.000000336 -0.000001433 12 6 0.000000091 -0.000001168 0.000001184 13 6 0.000000012 0.000000122 -0.000000165 14 6 0.000000194 0.000000833 -0.000002580 15 6 0.000000399 -0.000001111 -0.000001576 16 6 0.000000065 -0.000001104 -0.000000240 17 6 -0.000000339 0.000001418 0.000000241 18 6 0.000000201 -0.000000822 -0.000001215 19 6 0.000000109 -0.000000917 -0.000000389 20 6 -0.000000290 0.000001571 0.000000373 21 6 -0.000000218 -0.000001985 0.000003314 22 6 0.000000563 -0.000002379 -0.000001727 23 6 0.000000088 0.000000468 -0.000000146 24 6 0.000000105 -0.000000019 -0.000001133 25 6 -0.000000558 0.000000128 0.000004932 26 6 0.000000429 -0.000000679 -0.000001257 27 6 -0.000000123 0.000001479 -0.000000744 28 6 0.000000093 0.000000043 -0.000001036 29 6 -0.000000215 0.000002169 -0.000000259 30 6 -0.000000116 0.000001497 -0.000000514 31 6 -0.000000303 0.000002265 -0.000000306 32 1 0.000000440 -0.000001315 -0.000001864 33 1 -0.000000016 -0.000001305 0.000001267 34 1 0.000000203 -0.000002360 0.000000803 35 1 0.000000036 0.000001830 -0.000002185 36 1 0.000000123 0.000001216 -0.000002575 37 1 0.000000351 0.000000580 -0.000003603 38 1 -0.000000344 0.000001327 0.000001596 39 1 -0.000000361 0.000002323 0.000000614 40 1 0.000000331 -0.000001849 -0.000000609 41 1 -0.000000419 0.000002635 0.000000529 42 1 -0.000000079 -0.000002974 0.000003237 43 1 0.000000648 -0.000003025 -0.000001952 44 1 -0.000000769 0.000000799 0.000005414 45 1 0.000000422 -0.000001826 -0.000001622 46 1 -0.000000191 0.000001942 -0.000000448 47 1 0.000000187 -0.000000471 -0.000001178 48 1 -0.000000452 0.000003308 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005414 RMS 0.000001479 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 0.000000058 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= 1.82D-12 DEPred=-1.56D-11 R=-1.17D-01 Trust test=-1.17D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.14470791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -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 0.000322 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.215266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785100 2.573021 2 9 0 -3.575950 -1.125946 1.748585 3 9 0 -7.051384 -1.125029 -1.411091 4 8 0 -0.882146 0.266430 -1.285299 5 7 0 -2.115588 2.064145 0.705489 6 7 0 1.549894 -1.023392 0.242613 7 7 0 -1.794340 2.768361 -0.416013 8 7 0 -3.442142 3.817356 0.726039 9 7 0 8.661447 1.011327 -1.651985 10 6 0 -1.571929 -0.220251 -0.149365 11 6 0 -0.893979 -1.578999 0.258540 12 6 0 -1.436426 0.809748 1.008312 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817070 -2.549945 -0.934169 15 6 0 0.478253 -1.405638 0.870551 16 6 0 -3.986883 -0.904009 0.469164 17 6 0 -3.548261 -0.266494 -1.777162 18 6 0 2.663828 -0.995034 1.065038 19 6 0 -5.327199 -1.132319 0.191431 20 6 0 -4.886031 -0.481850 -2.108335 21 6 0 -3.098634 2.706290 1.366340 22 6 0 2.423533 -1.376953 2.363750 23 6 0 -5.753534 -0.911340 -1.112618 24 6 0 3.958283 -0.571921 0.500204 25 6 0 -2.620971 3.804829 -0.356658 26 6 0 5.141472 -0.594482 1.261472 27 6 0 4.024911 -0.131193 -0.833866 28 6 0 6.350356 -0.188799 0.714232 29 6 0 5.229235 0.276428 -1.392252 30 6 0 6.403529 0.251211 -0.620689 31 6 0 7.648655 0.670291 -1.189755 32 1 0 -1.535275 -2.019413 1.026522 33 1 0 -0.376974 1.023144 1.163581 34 1 0 -1.864331 0.423991 1.932566 35 1 0 -0.165982 -2.147821 -1.711254 36 1 0 -1.809393 -2.719941 -1.358759 37 1 0 -0.415369 -3.512151 -0.605480 38 1 0 -1.066903 1.224716 -1.353731 39 1 0 -2.850953 0.060736 -2.538580 40 1 0 -6.007422 -1.468676 0.964110 41 1 0 -5.253114 -0.322720 -3.115602 42 1 0 -3.519731 2.338887 2.291372 43 1 0 3.112719 -1.438321 3.192795 44 1 0 -2.623605 4.572570 -1.117880 45 1 0 5.124533 -0.935558 2.290746 46 1 0 3.116984 -0.112078 -1.424277 47 1 0 7.255043 -0.211855 1.311661 48 1 0 5.267156 0.615206 -2.421805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463834 0.000000 3 F 8.794698 4.697042 0.000000 4 O 4.668649 4.289492 6.325463 0.000000 5 N 5.155656 3.660244 6.246025 2.952354 0.000000 6 N 2.575441 5.343476 8.759398 3.148487 4.814862 7 N 6.016608 4.798463 6.617037 2.801324 1.362676 8 N 7.243458 5.049727 6.482371 4.817482 2.198617 9 N 9.385264 12.879662 15.859228 9.579640 11.081995 10 C 3.912038 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743194 2.978671 6.412849 2.421378 1.458243 13 C 5.064400 2.381494 4.152692 2.433211 2.950442 14 C 3.921299 4.103213 6.412839 2.838925 5.066009 15 C 1.767061 4.157611 7.872742 3.048637 4.335280 16 C 5.267606 1.361998 3.602135 3.753326 3.516750 17 C 6.308920 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278471 10.026638 4.437263 5.686006 19 C 6.570219 2.343426 2.353921 4.888326 4.560272 20 C 7.450220 4.123955 2.364018 4.155528 4.698409 21 C 6.043812 3.880718 6.165823 4.230475 1.347388 22 C 1.724365 6.036160 10.202302 5.190740 5.932505 23 C 7.535934 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657027 11.188018 5.226912 6.624417 25 C 7.160308 5.445784 6.711474 4.050451 2.100844 26 C 4.724800 8.747181 12.493591 6.596300 7.748699 27 C 4.999352 8.088985 11.135763 4.943794 6.700362 28 C 6.102536 10.023955 13.601477 7.517609 8.760596 29 C 6.319480 9.453190 12.360342 6.112325 7.844927 30 C 6.795676 10.348913 13.548190 7.315941 8.810268 31 C 8.223335 11.741042 14.810919 8.540890 10.043666 32 H 2.778626 2.341797 6.096667 3.316048 4.137061 33 H 3.341916 3.897982 7.469360 2.612436 2.077573 34 H 3.490580 2.316418 6.362785 3.368110 2.063723 35 H 4.398455 4.964131 6.967422 2.554005 5.232807 36 H 4.789699 3.913710 5.479504 3.127874 5.219421 37 H 3.803957 4.607045 7.098173 3.867520 5.975320 38 H 5.274529 4.630906 6.429511 0.978330 2.458610 39 H 6.525632 4.507063 4.507870 2.342910 3.883090 40 H 6.964493 2.577775 2.617161 5.859940 5.262517 41 H 8.406666 5.207530 2.604387 4.775194 5.490167 42 H 5.950943 3.507541 6.178959 4.903520 2.135913 43 H 2.456338 6.849935 11.162567 6.238465 6.766768 44 H 8.093221 6.449547 7.221761 4.647962 3.142443 45 H 4.454132 8.719437 12.727626 7.093170 7.995662 46 H 4.932210 7.475984 10.218706 4.019405 6.054061 47 H 6.799630 10.878275 14.591818 8.554929 9.662109 48 H 7.142310 9.930976 12.481842 6.263162 8.147656 6 7 8 9 10 6 N 0.000000 7 N 5.098538 0.000000 8 N 6.970435 2.262725 0.000000 9 N 7.635691 10.674188 12.650125 0.000000 10 C 3.247223 3.008716 4.535008 10.416172 0.000000 11 C 2.506286 4.490570 5.986012 10.082960 1.572323 12 C 3.586754 2.448054 3.626056 10.444370 1.555466 13 C 4.697320 3.474568 4.468210 11.870326 1.542535 14 C 3.052490 5.432119 7.084477 10.150873 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759624 12.967191 2.584977 17 C 5.535664 3.760228 4.791150 12.277031 2.560811 18 C 1.384932 6.019295 7.781830 6.883250 4.474002 19 C 6.878146 5.297678 5.323394 14.271497 3.879442 20 C 6.873235 4.794412 5.348053 13.637155 3.858662 21 C 6.064825 2.209483 1.327574 12.258984 3.632193 22 C 2.321093 6.534613 8.004317 7.793689 4.859776 23 C 7.428948 5.449833 5.575282 14.552637 4.346410 24 C 2.463842 6.714880 8.607151 5.409099 5.579324 25 C 6.408351 1.327067 1.358937 11.695063 4.164700 26 C 3.757854 7.888483 9.665890 4.843251 6.870244 27 C 2.842629 6.515037 8.589600 4.844805 5.639245 28 C 4.895244 8.738325 10.580285 3.518583 7.969278 29 C 4.230824 7.516208 9.603026 3.519605 6.931615 30 C 5.091923 8.578053 10.557855 2.596063 8.003271 31 C 6.489617 9.704161 11.686748 1.164349 9.321730 32 H 3.335392 5.007075 6.147707 10.969637 2.149660 33 H 2.957924 2.747695 4.170650 9.466816 2.167435 34 H 4.075266 3.319156 3.931936 11.134899 2.198859 35 H 2.833049 5.338357 7.228898 9.375886 2.851616 36 H 4.089924 5.568704 7.053262 11.119660 2.787019 37 H 3.282596 6.432907 8.040893 10.195372 3.518846 38 H 3.801306 1.947131 4.085215 9.735260 1.947685 39 H 5.317690 3.599022 5.011929 11.585553 2.724556 40 H 7.604726 6.132478 5.880432 15.105301 4.740464 41 H 7.619020 5.367093 5.931110 14.054782 4.728656 42 H 6.418990 3.239036 2.154567 12.872202 4.037365 43 H 3.364248 7.402628 8.756325 7.762800 5.882147 44 H 7.112231 2.106055 2.154155 11.845680 5.001517 45 H 4.120753 8.301588 9.921009 5.643160 7.162988 46 H 2.462679 5.782268 7.942697 5.661711 4.860350 47 H 5.860903 9.682866 11.445841 3.501049 8.947072 48 H 4.858206 7.650098 9.798702 3.502963 7.255001 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837467 4.511117 17 C 3.593323 3.657460 1.400548 3.658440 4.951853 18 C 3.694516 4.480238 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859825 5.851426 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672471 6.174615 5.472465 22 C 3.934288 4.638767 6.242211 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204377 6.558388 24 C 4.961558 5.591964 7.085293 5.364141 3.597617 25 C 5.687405 3.498113 4.296537 6.631042 6.185483 26 C 6.196920 6.730876 8.383481 6.644464 4.749358 27 C 5.242612 5.839965 7.099687 5.413428 4.136186 28 C 7.390582 7.856052 9.488040 7.724263 5.998894 29 C 6.607684 7.104800 8.370352 6.689995 5.524623 30 C 7.574717 8.026861 9.489831 7.751245 6.330706 31 C 8.951730 9.348243 10.790277 9.061112 7.743966 32 H 1.093170 2.830946 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480527 4.166678 2.591575 34 H 2.784944 1.089108 2.836165 4.261363 3.156441 35 H 2.175690 4.213939 3.563851 1.090633 2.762534 36 H 2.180685 4.266244 2.720827 1.092648 3.454061 37 H 2.170869 4.725007 4.033389 1.093271 2.722980 38 H 3.238848 2.426518 2.755107 3.806115 3.775407 39 H 3.787131 3.891317 2.134659 3.677835 4.985583 40 H 5.163071 5.107561 3.433475 5.631373 6.486656 41 H 5.653772 5.732039 3.432499 5.421961 7.064751 42 H 5.135836 2.885250 3.971681 6.450517 5.658982 43 H 4.968226 5.524536 7.246714 5.806099 3.512022 44 H 6.536661 4.482065 5.098842 7.350342 7.022418 45 H 6.384854 6.909190 8.651817 6.950465 4.881172 46 H 4.590376 5.244120 6.256768 4.654050 3.728597 47 H 8.329749 8.756559 10.470769 8.698818 6.895258 48 H 7.068124 7.532699 8.616759 7.017767 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677972 6.870147 0.000000 19 C 1.387699 2.790991 8.039811 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824679 4.349853 6.855402 4.591496 5.043054 22 C 6.701237 7.351368 1.374866 8.053116 8.615712 23 C 2.371317 2.391792 8.694893 1.389654 1.388696 24 C 7.952164 7.850343 1.474339 9.307501 9.221414 25 C 4.972007 4.410598 7.279355 5.656810 5.155045 26 C 9.167901 9.211533 2.517488 10.536951 10.579182 27 C 8.153771 7.632893 2.490905 9.461261 9.008447 28 C 10.364849 10.207630 3.789930 11.727270 11.589183 29 C 9.476030 8.802691 3.773090 10.767123 10.168893 30 C 10.511088 10.032127 4.287209 11.839919 11.410724 31 C 11.858169 11.251380 5.718908 13.173074 12.620997 32 H 2.750483 3.871109 4.322418 3.982839 4.839318 33 H 4.150612 4.513114 3.650922 5.485967 5.770792 34 H 2.900061 4.132127 4.823946 4.176734 5.126412 35 H 4.571714 3.870859 4.128503 5.593713 5.021155 36 H 3.373481 3.036137 5.372132 4.159158 3.877708 37 H 4.551151 4.660702 4.313694 5.515863 5.606078 38 H 4.047307 2.925772 4.969515 5.108156 4.250592 39 H 3.356723 1.083086 6.671846 3.874033 2.149663 40 H 2.155551 3.873924 8.684763 1.082992 3.416323 41 H 3.846009 2.168204 8.978181 3.405497 1.083817 42 H 3.749007 4.831335 7.131292 4.441392 5.401922 43 H 7.622860 8.392992 2.219315 8.962926 9.643486 44 H 5.862606 4.970532 7.982499 6.447439 5.625543 45 H 9.291773 9.602754 2.749721 10.662295 10.943909 46 H 7.394403 6.676366 2.679861 8.657692 8.040703 47 H 11.294679 11.236334 4.664060 12.665504 12.616456 48 H 9.813406 8.882823 4.639856 11.050937 10.217093 21 22 23 24 25 21 C 0.000000 22 C 6.939887 0.000000 23 C 5.126498 8.897548 0.000000 24 C 7.829235 2.544865 9.850674 0.000000 25 C 2.098493 7.726481 5.711977 7.948379 0.000000 26 C 8.877242 3.035534 11.155171 1.407115 9.067955 27 C 7.977287 3.786962 9.813476 1.406565 7.738717 28 C 9.904049 4.421827 12.262284 2.431996 9.878288 29 C 9.103157 4.971236 11.050349 2.432367 8.668784 30 C 10.013330 5.234325 12.222426 2.813037 9.702552 31 C 11.233127 6.642327 13.495413 4.244750 10.769615 32 H 4.989172 4.227659 4.857721 5.705385 6.083890 33 H 3.206481 3.878623 6.150667 4.666771 3.883866 34 H 2.655749 4.670664 5.116850 6.078350 4.152483 35 H 6.452474 4.889324 5.753954 4.937972 6.579966 36 H 6.207438 5.794683 4.346018 6.429294 6.650977 37 H 7.053863 4.629769 5.959648 5.384823 7.646226 38 H 3.704292 5.724639 5.156101 5.649555 3.172738 39 H 4.723209 7.343024 3.376873 7.483326 4.339574 40 H 5.104232 8.546837 2.165152 10.016719 6.404868 41 H 5.822757 9.490292 2.146821 9.898788 5.619307 42 H 1.080737 7.009643 5.209703 8.222030 3.157343 43 H 7.687303 1.079842 9.870396 2.952232 8.541922 44 H 3.143247 8.543546 6.314250 8.509126 1.081153 45 H 9.040909 2.737801 11.398061 2.167582 9.459009 46 H 7.373238 4.053386 8.911904 2.150086 7.028947 47 H 10.757192 5.080141 13.251019 3.414197 10.791325 48 H 9.418551 5.912396 11.202674 3.414756 8.755631 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751481 4.969797 6.850379 6.206404 7.053702 34 H 7.111183 6.530279 8.327120 7.835488 8.654852 35 H 6.278457 4.732883 7.223809 5.923438 7.078359 36 H 7.726429 6.404391 8.791216 7.649944 8.764963 37 H 6.548036 5.585617 7.652538 6.843529 7.788484 38 H 6.978014 5.294839 7.828807 6.367267 7.569175 39 H 8.874039 7.086635 9.762538 8.163948 9.453043 40 H 11.187067 10.279557 12.426392 11.612937 12.629382 41 H 11.281846 9.556399 12.219906 10.639952 11.934459 42 H 9.202270 8.531707 10.309955 9.714280 10.550335 43 H 2.925391 4.330668 4.264608 5.333167 5.312872 44 H 9.625807 8.149161 10.322754 8.955402 10.020503 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370987 3.258466 0.000000 34 H 10.015311 2.626674 1.778357 0.000000 35 H 8.323598 3.063800 4.285349 4.772424 0.000000 36 H 10.048727 2.501089 4.735473 4.551939 1.775492 37 H 9.102894 2.479090 4.868259 4.902487 1.773788 38 H 8.734714 4.050845 2.617917 3.475169 3.509058 39 H 10.603427 4.332203 4.555524 4.593095 3.573691 40 H 13.989381 4.506363 6.160431 4.656748 6.460745 41 H 13.082455 5.818788 6.625670 6.125801 5.584094 42 H 11.816738 4.953048 3.588874 2.556544 6.884708 43 H 6.650392 5.160838 4.728052 5.461447 5.941630 44 H 10.988734 7.016919 4.780255 5.205038 7.180227 45 H 4.589536 6.864841 5.947570 7.128877 6.743525 46 H 4.604688 5.593555 4.493715 6.030693 3.873561 47 H 2.681454 8.978767 7.732712 9.162577 8.243640 48 H 2.681888 8.068782 6.699075 8.357943 6.136627 36 37 38 39 40 36 H 0.000000 37 H 1.771533 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736504 2.437530 0.000000 40 H 4.958310 6.157147 6.085678 4.956938 0.000000 41 H 4.548888 6.314821 4.798241 2.500074 4.304213 42 H 6.468420 7.229347 4.532606 5.381977 4.737908 43 H 6.825421 5.583463 6.725466 8.406023 9.388553 44 H 7.341777 8.396521 3.699604 4.735686 7.230598 45 H 8.036307 6.761469 7.502191 9.376746 11.223395 46 H 5.574444 4.970758 4.392824 6.073533 9.528879 47 H 9.776791 8.567532 8.855667 10.818033 13.326417 48 H 7.894987 7.254323 6.452332 8.137860 11.955045 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685652 0.000000 44 H 5.905005 4.173174 9.360456 0.000000 45 H 11.717497 9.243661 2.261384 10.099101 0.000000 46 H 8.541867 7.991199 4.803780 7.415805 4.302299 47 H 13.269023 11.115839 4.711872 11.241935 2.453860 48 H 10.584760 10.119016 6.354708 8.923287 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691304 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376658970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1457 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2495. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2899 1271. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000650 -0.000002915 -0.000001958 2 9 0.000000448 -0.000002345 -0.000000689 3 9 -0.000000059 0.000000565 -0.000000111 4 8 -0.000000280 0.000001254 0.000000574 5 7 -0.000000528 -0.000000938 0.000002566 6 7 0.000000272 -0.000000239 -0.000001336 7 7 -0.000000166 0.000000447 0.000003597 8 7 -0.000000497 -0.000001446 0.000005006 9 7 -0.000000358 0.000002906 -0.000000086 10 6 -0.000000055 -0.000000071 -0.000000179 11 6 0.000000287 -0.000000512 -0.000001528 12 6 -0.000000070 -0.000001428 0.000001177 13 6 -0.000000032 0.000000068 0.000000295 14 6 0.000000182 0.000000942 -0.000002447 15 6 0.000000130 -0.000000613 -0.000001314 16 6 0.000000303 -0.000000979 -0.000000376 17 6 -0.000000107 0.000001437 0.000000399 18 6 0.000000362 -0.000000802 -0.000001463 19 6 0.000000233 -0.000000936 -0.000000330 20 6 -0.000000199 0.000001648 0.000000177 21 6 -0.000000129 -0.000001784 0.000003648 22 6 0.000000449 -0.000002050 -0.000001744 23 6 -0.000000221 0.000000366 0.000000047 24 6 0.000000171 -0.000000039 -0.000001011 25 6 -0.000000546 -0.000000163 0.000004120 26 6 0.000000031 -0.000000709 -0.000001295 27 6 -0.000000087 0.000001348 -0.000000466 28 6 0.000000154 0.000000076 -0.000000991 29 6 -0.000000290 0.000002196 -0.000000470 30 6 -0.000000176 0.000001500 -0.000000564 31 6 -0.000000193 0.000002306 -0.000000246 32 1 0.000000349 -0.000001326 -0.000001837 33 1 0.000000060 -0.000001334 0.000001233 34 1 0.000000212 -0.000002313 0.000000855 35 1 0.000000027 0.000001776 -0.000002196 36 1 0.000000192 0.000001196 -0.000002561 37 1 0.000000392 0.000000580 -0.000003637 38 1 -0.000000393 0.000001276 0.000001530 39 1 -0.000000412 0.000002355 0.000000519 40 1 0.000000311 -0.000001843 -0.000000635 41 1 -0.000000400 0.000002649 0.000000476 42 1 0.000000109 -0.000002915 0.000002987 43 1 0.000000607 -0.000003054 -0.000001827 44 1 -0.000000786 0.000000896 0.000005366 45 1 0.000000466 -0.000001769 -0.000001659 46 1 -0.000000217 0.000001922 -0.000000492 47 1 0.000000224 -0.000000459 -0.000001152 48 1 -0.000000421 0.000003270 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005366 RMS 0.000001480 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 0.000000068 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= 1.77D-11 DEPred=-2.22D-11 R=-8.01D-01 Trust test=-8.01D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.61305487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.50957 0.49043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.33926 -0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 -0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 -0.00000 -0.00000 -0.00000 0.00816 D103 0.00268 0.00000 -0.00000 0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 -0.00000 0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 -0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 -0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00070 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=-1.697165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785098 2.573013 2 9 0 -3.575942 -1.125953 1.748582 3 9 0 -7.051386 -1.125029 -1.411084 4 8 0 -0.882150 0.266441 -1.285302 5 7 0 -2.115592 2.064144 0.705498 6 7 0 1.549896 -1.023392 0.242607 7 7 0 -1.794347 2.768368 -0.416000 8 7 0 -3.442155 3.817348 0.726057 9 7 0 8.661459 1.011303 -1.651983 10 6 0 -1.571929 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258529 12 6 0 -1.436425 0.809748 1.008313 13 6 0 -3.058004 -0.467618 -0.480733 14 6 0 -0.817066 -2.549934 -0.934186 15 6 0 0.478253 -1.405635 0.870543 16 6 0 -3.986880 -0.904011 0.469163 17 6 0 -3.548266 -0.266486 -1.777161 18 6 0 2.663828 -0.995031 1.065035 19 6 0 -5.327197 -1.132322 0.191433 20 6 0 -4.886036 -0.481842 -2.108331 21 6 0 -3.098640 2.706281 1.366353 22 6 0 2.423530 -1.376949 2.363747 23 6 0 -5.753536 -0.911339 -1.112614 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620985 3.804830 -0.356641 26 6 0 5.141465 -0.594443 1.261486 27 6 0 4.024925 -0.131237 -0.833881 28 6 0 6.350351 -0.188765 0.714248 29 6 0 5.229252 0.276379 -1.392266 30 6 0 6.403536 0.251200 -0.620688 31 6 0 7.648665 0.670273 -1.189753 32 1 0 -1.535273 -2.019415 1.026508 33 1 0 -0.376973 1.023145 1.163578 34 1 0 -1.864326 0.423985 1.932567 35 1 0 -0.165978 -2.147806 -1.711268 36 1 0 -1.809387 -2.719932 -1.358776 37 1 0 -0.415361 -3.512141 -0.605501 38 1 0 -1.066910 1.224726 -1.353730 39 1 0 -2.850962 0.060750 -2.538580 40 1 0 -6.007417 -1.468685 0.964112 41 1 0 -5.253123 -0.322709 -3.115597 42 1 0 -3.519733 2.338872 2.291384 43 1 0 3.112713 -1.438319 3.192794 44 1 0 -2.623624 4.572574 -1.117859 45 1 0 5.124517 -0.935481 2.290773 46 1 0 3.117004 -0.112151 -1.424304 47 1 0 7.255032 -0.211791 1.311689 48 1 0 5.267181 0.615122 -2.421830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668649 4.289490 6.325464 0.000000 5 N 5.155647 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814867 7 N 6.016603 4.798461 6.617038 2.801326 1.362676 8 N 7.243449 5.049721 6.482362 4.817482 2.198617 9 N 9.385265 12.879662 15.859239 9.579653 11.082013 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743186 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686007 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043801 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190742 5.932498 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624422 25 C 7.160301 5.445780 6.711469 4.050451 2.100844 26 C 4.724799 8.747168 12.493589 6.596301 7.748682 27 C 4.999352 8.088990 11.135774 4.943815 6.700398 28 C 6.102536 10.023945 13.601478 7.517612 8.760586 29 C 6.319481 9.453195 12.360355 6.112346 7.844963 30 C 6.795677 10.348912 13.548198 7.315952 8.810282 31 C 8.223336 11.741041 14.810929 8.540902 10.043683 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341911 3.897981 7.469359 2.612435 2.077573 34 H 3.490567 2.316417 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789701 3.913714 5.479508 3.127873 5.219422 37 H 3.803962 4.607046 7.098176 3.867519 5.975321 38 H 5.274528 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950930 3.507535 6.178952 4.903519 2.135913 43 H 2.456338 6.849922 11.162560 6.238467 6.766761 44 H 8.093216 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719417 12.727619 7.093164 7.995625 46 H 4.932211 7.475997 10.218721 4.019439 6.054120 47 H 6.799630 10.878261 14.591816 8.554928 9.662087 48 H 7.142311 9.930987 12.481860 6.263190 8.147710 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674213 12.650155 0.000000 10 C 3.247227 3.008717 4.535006 10.416180 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586756 2.448054 3.626055 10.444380 1.555467 13 C 4.697323 3.474568 4.468205 11.870335 1.542534 14 C 3.052488 5.432121 7.084475 10.150866 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967196 2.584977 17 C 5.535669 3.760230 4.791144 12.277044 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878146 5.297678 5.323387 14.271504 3.879441 20 C 6.873239 4.794413 5.348045 13.637169 3.858662 21 C 6.064829 2.209483 1.327574 12.259006 3.632192 22 C 2.321093 6.534610 8.004312 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714889 8.607160 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695095 4.164699 26 C 3.757855 7.888469 9.665873 4.843252 6.870240 27 C 2.842628 6.515079 8.589645 4.844805 5.639260 28 C 4.895244 8.738319 10.580277 3.518583 7.969276 29 C 4.230823 7.516252 9.603075 3.519605 6.931630 30 C 5.091923 8.578072 10.557877 2.596063 8.003277 31 C 6.489618 9.704183 11.686774 1.164350 9.321737 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466825 2.167435 34 H 4.075264 3.319155 3.931936 11.134904 2.198860 35 H 2.833048 5.338358 7.228897 9.375881 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282590 6.432908 8.040892 10.195359 3.518846 38 H 3.801315 1.947134 4.085216 9.735280 1.947685 39 H 5.317698 3.599024 5.011925 11.585570 2.724557 40 H 7.604725 6.132478 5.880424 15.105305 4.740463 41 H 7.619026 5.367095 5.931103 14.054798 4.728656 42 H 6.418991 3.239036 2.154567 12.872219 4.037363 43 H 3.364248 7.402624 8.756318 7.762802 5.882145 44 H 7.112241 2.106055 2.154156 11.845718 5.001516 45 H 4.120755 8.301554 9.920967 5.643160 7.162977 46 H 2.462677 5.782338 7.942769 5.661711 4.860375 47 H 5.860904 9.682846 11.445817 3.501050 8.947067 48 H 4.858205 7.650163 9.798774 3.502963 7.255022 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803935 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730861 8.383477 6.644472 4.749359 27 C 5.242611 5.839989 7.099700 5.413412 4.136185 28 C 7.390583 7.856042 9.488039 7.724268 5.998895 29 C 6.607683 7.104823 8.370366 6.689980 5.524623 30 C 7.574717 8.026868 9.489837 7.751240 6.330706 31 C 8.951730 9.348252 10.790285 9.061106 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107560 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384857 6.909160 8.651808 6.950483 4.881174 46 H 4.590374 5.244163 6.256789 4.654021 3.728596 47 H 8.329750 8.756540 10.470765 8.698828 6.895259 48 H 7.068122 7.532735 8.616779 7.017743 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855402 4.591490 5.043050 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972002 4.410593 7.279360 5.656805 5.155039 26 C 9.167894 9.211534 2.517488 10.536945 10.579184 27 C 8.153780 7.632909 2.490905 9.461270 9.008461 28 C 10.364844 10.207634 3.789930 11.727266 11.589187 29 C 9.476039 8.802708 3.773090 10.767133 10.168908 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858174 11.251393 5.718908 13.173080 12.621010 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372131 4.159163 3.877712 37 H 4.551153 4.660704 4.313692 5.515865 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131289 4.441386 5.401917 43 H 7.622851 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970527 7.982506 6.447434 5.625537 45 H 9.291760 9.602750 2.749722 10.662284 10.943906 46 H 7.394419 6.676388 2.679860 8.657707 8.040723 47 H 11.294671 11.236335 4.664060 12.665497 12.616457 48 H 9.813422 8.882845 4.639856 11.050952 10.217115 21 22 23 24 25 21 C 0.000000 22 C 6.939879 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726478 5.711971 7.948391 0.000000 26 C 8.877223 3.035533 11.155169 1.407115 9.067941 27 C 7.977325 3.786963 9.813488 1.406565 7.738766 28 C 9.904038 4.421827 12.262284 2.431996 9.878283 29 C 9.103196 4.971237 11.050362 2.432367 8.668835 30 C 10.013346 5.234326 12.222433 2.813037 9.702576 31 C 11.233146 6.642328 13.495423 4.244750 10.769644 32 H 4.989170 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878618 6.150667 4.666773 3.883867 34 H 2.655749 4.670652 5.116851 6.078346 4.152483 35 H 6.452474 4.889327 5.753958 4.937972 6.579965 36 H 6.207438 5.794684 4.346022 6.429292 6.650976 37 H 7.053862 4.629771 5.959651 5.384817 7.646226 38 H 3.704292 5.724641 5.156101 5.649566 3.172738 39 H 4.723207 7.343027 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009632 5.209697 8.222032 3.157343 43 H 7.687294 1.079842 9.870390 2.952233 8.541919 44 H 3.143247 8.543545 6.314244 8.509141 1.081153 45 H 9.040867 2.737800 11.398055 2.167582 9.458972 46 H 7.373300 4.053387 8.911921 2.150086 7.029023 47 H 10.757167 5.080140 13.251016 3.414197 10.791305 48 H 9.418611 5.912397 11.202693 3.414756 8.755707 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831148 6.159713 8.101349 7.541878 8.419836 33 H 5.751464 4.969824 6.850367 6.206429 7.053709 34 H 7.111164 6.530297 8.327106 7.835505 8.654854 35 H 6.278467 4.732867 7.223816 5.923423 7.078355 36 H 7.726436 6.404378 8.791221 7.649930 8.764959 37 H 6.548047 5.585590 7.652544 6.843503 7.788474 38 H 6.978012 5.294871 7.828809 6.367299 7.569192 39 H 8.874044 7.086654 9.762546 8.163968 9.453058 40 H 11.187059 10.279564 12.426386 11.612945 12.629384 41 H 11.281850 9.556414 12.219913 10.639969 11.934472 42 H 9.202248 8.531740 10.309941 9.714314 10.550346 43 H 2.925390 4.330670 4.264608 5.333169 5.312874 44 H 9.625796 8.149214 10.322752 8.955459 10.020532 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370995 3.258469 0.000000 34 H 10.015315 2.626675 1.778357 0.000000 35 H 8.323593 3.063800 4.285346 4.772424 0.000000 36 H 10.048722 2.501088 4.735473 4.551941 1.775492 37 H 9.102882 2.479090 4.868258 4.902487 1.773788 38 H 8.734733 4.050846 2.617917 3.475170 3.509057 39 H 10.603443 4.332202 4.555524 4.593097 3.573695 40 H 13.989384 4.506359 6.160430 4.656748 6.460749 41 H 13.082470 5.818784 6.625669 6.125802 5.584099 42 H 11.816753 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728047 5.461434 5.941633 44 H 10.988769 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864844 5.947535 7.128842 6.743545 46 H 4.604688 5.593552 4.493763 6.030727 3.873527 47 H 2.681454 8.978769 7.732690 9.162553 8.243653 48 H 2.681888 8.068779 6.699112 8.357972 6.136602 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437530 0.000000 40 H 4.958315 6.157149 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583466 6.725469 8.406025 9.388541 44 H 7.341775 8.396520 3.699605 4.735682 7.230593 45 H 8.036324 6.761496 7.502177 9.376747 11.223381 46 H 5.574419 4.970712 4.392876 6.073559 9.528892 47 H 9.776801 8.567546 8.855662 10.818038 13.326407 48 H 7.894966 7.254284 6.452376 8.137886 11.955058 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685639 0.000000 44 H 5.904999 4.173174 9.360455 0.000000 45 H 11.717496 9.243617 2.261381 10.099066 0.000000 46 H 8.541887 7.991254 4.803783 7.415886 4.302299 47 H 13.269027 11.115810 4.711871 11.241917 2.453859 48 H 10.584783 10.119069 6.354711 8.923372 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376083789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3089 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000603 -0.000002682 -0.000001931 2 9 0.000000393 -0.000002380 -0.000000541 3 9 -0.000000045 0.000000574 -0.000000095 4 8 -0.000000234 0.000001235 0.000000525 5 7 -0.000000054 -0.000001150 0.000002562 6 7 0.000000137 -0.000000064 -0.000001217 7 7 -0.000000505 0.000000189 0.000003421 8 7 -0.000000379 -0.000001157 0.000004563 9 7 -0.000000369 0.000002918 -0.000000055 10 6 0.000000011 -0.000000061 0.000000124 11 6 0.000000236 -0.000000389 -0.000001461 12 6 0.000000016 -0.000001257 0.000001166 13 6 0.000000016 0.000000104 0.000000006 14 6 0.000000196 0.000000886 -0.000002518 15 6 0.000000305 -0.000000893 -0.000001507 16 6 0.000000137 -0.000001045 -0.000000353 17 6 -0.000000262 0.000001424 0.000000303 18 6 0.000000249 -0.000000828 -0.000001324 19 6 0.000000144 -0.000000925 -0.000000370 20 6 -0.000000250 0.000001598 0.000000310 21 6 -0.000000161 -0.000001897 0.000003435 22 6 0.000000520 -0.000002228 -0.000001731 23 6 -0.000000032 0.000000427 -0.000000075 24 6 0.000000112 -0.000000028 -0.000001105 25 6 -0.000000625 0.000000052 0.000004623 26 6 0.000000310 -0.000000685 -0.000001270 27 6 -0.000000105 0.000001435 -0.000000648 28 6 0.000000140 0.000000078 -0.000001081 29 6 -0.000000211 0.000002181 -0.000000315 30 6 -0.000000109 0.000001500 -0.000000523 31 6 -0.000000353 0.000002251 -0.000000238 32 1 0.000000409 -0.000001322 -0.000001857 33 1 0.000000011 -0.000001319 0.000001255 34 1 0.000000215 -0.000002336 0.000000820 35 1 0.000000034 0.000001806 -0.000002193 36 1 0.000000151 0.000001206 -0.000002571 37 1 0.000000371 0.000000576 -0.000003620 38 1 -0.000000371 0.000001305 0.000001565 39 1 -0.000000382 0.000002338 0.000000578 40 1 0.000000324 -0.000001845 -0.000000619 41 1 -0.000000409 0.000002639 0.000000512 42 1 -0.000000016 -0.000002967 0.000003175 43 1 0.000000635 -0.000003035 -0.000001892 44 1 -0.000000775 0.000000824 0.000005409 45 1 0.000000436 -0.000001814 -0.000001627 46 1 -0.000000201 0.000001939 -0.000000457 47 1 0.000000184 -0.000000475 -0.000001174 48 1 -0.000000446 0.000003298 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005409 RMS 0.000001477 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 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= 4.73D-11 DEPred=-1.70D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.71962737D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 -0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79575 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12175 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 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0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-5.232230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785100 2.573020 2 9 0 -3.575947 -1.125945 1.748586 3 9 0 -7.051385 -1.125030 -1.411086 4 8 0 -0.882147 0.266430 -1.285301 5 7 0 -2.115587 2.064145 0.705487 6 7 0 1.549894 -1.023393 0.242612 7 7 0 -1.794340 2.768363 -0.416014 8 7 0 -3.442144 3.817355 0.726037 9 7 0 8.661449 1.011325 -1.651982 10 6 0 -1.571929 -0.220250 -0.149367 11 6 0 -0.893979 -1.578999 0.258538 12 6 0 -1.436424 0.809749 1.008310 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817069 -2.549944 -0.934171 15 6 0 0.478253 -1.405638 0.870550 16 6 0 -3.986882 -0.904009 0.469165 17 6 0 -3.548263 -0.266495 -1.777161 18 6 0 2.663828 -0.995034 1.065038 19 6 0 -5.327199 -1.132318 0.191434 20 6 0 -4.886033 -0.481851 -2.108333 21 6 0 -3.098633 2.706289 1.366339 22 6 0 2.423532 -1.376952 2.363750 23 6 0 -5.753535 -0.911341 -1.112615 24 6 0 3.958283 -0.571921 0.500205 25 6 0 -2.620973 3.804828 -0.356660 26 6 0 5.141472 -0.594485 1.261472 27 6 0 4.024911 -0.131191 -0.833865 28 6 0 6.350357 -0.188801 0.714233 29 6 0 5.229236 0.276430 -1.392250 30 6 0 6.403529 0.251211 -0.620687 31 6 0 7.648656 0.670290 -1.189753 32 1 0 -1.535275 -2.019413 1.026520 33 1 0 -0.376972 1.023145 1.163577 34 1 0 -1.864328 0.423992 1.932565 35 1 0 -0.165981 -2.147820 -1.711256 36 1 0 -1.809391 -2.719941 -1.358761 37 1 0 -0.415367 -3.512150 -0.605482 38 1 0 -1.066905 1.224716 -1.353733 39 1 0 -2.850956 0.060736 -2.538580 40 1 0 -6.007421 -1.468676 0.964114 41 1 0 -5.253118 -0.322722 -3.115600 42 1 0 -3.519730 2.338886 2.291371 43 1 0 3.112716 -1.438319 3.192796 44 1 0 -2.623608 4.572569 -1.117881 45 1 0 5.124532 -0.935563 2.290746 46 1 0 3.116984 -0.112074 -1.424276 47 1 0 7.255044 -0.211860 1.311662 48 1 0 5.267157 0.615210 -2.421802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155655 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343475 8.759398 3.148490 4.814862 7 N 6.016608 4.798463 6.617039 2.801325 1.362676 8 N 7.243458 5.049724 6.482368 4.817482 2.198617 9 N 9.385264 12.879660 15.859231 9.579642 11.081995 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743193 2.978670 6.412849 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157609 7.872741 3.048638 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308920 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278468 10.026637 4.437265 5.686006 19 C 6.570216 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155527 4.698409 21 C 6.043811 3.880716 6.165821 4.230475 1.347388 22 C 1.724365 6.036156 10.202300 5.190742 5.932503 23 C 7.535932 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657024 11.188019 5.226914 6.624416 25 C 7.160308 5.445783 6.711473 4.050451 2.100844 26 C 4.724800 8.747178 12.493591 6.596303 7.748699 27 C 4.999352 8.088982 11.135765 4.943796 6.700361 28 C 6.102536 10.023953 13.601478 7.517612 8.760596 29 C 6.319480 9.453188 12.360344 6.112327 7.844926 30 C 6.795676 10.348911 13.548192 7.315943 8.810268 31 C 8.223335 11.741040 14.810921 8.540892 10.043666 32 H 2.778626 2.341796 6.096665 3.316048 4.137061 33 H 3.341916 3.897982 7.469360 2.612436 2.077573 34 H 3.490577 2.316418 6.362785 3.368110 2.063723 35 H 4.398455 4.964131 6.967424 2.554004 5.232807 36 H 4.789699 3.913713 5.479506 3.127874 5.219422 37 H 3.803957 4.607046 7.098175 3.867519 5.975321 38 H 5.274530 4.630905 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507869 2.342910 3.883091 40 H 6.964490 2.577775 2.617161 5.859939 5.262517 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950941 3.507539 6.178956 4.903519 2.135913 43 H 2.456338 6.849930 11.162565 6.238466 6.766766 44 H 8.093221 6.449546 7.221760 4.647962 3.142443 45 H 4.454132 8.719434 12.727625 7.093173 7.995663 46 H 4.932210 7.475982 10.218708 4.019406 6.054058 47 H 6.799630 10.878273 14.591818 8.554932 9.662110 48 H 7.142310 9.930974 12.481845 6.263164 8.147654 6 7 8 9 10 6 N 0.000000 7 N 5.098538 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674189 12.650128 0.000000 10 C 3.247224 3.008716 4.535007 10.416172 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586753 2.448054 3.626056 10.444368 1.555466 13 C 4.697321 3.474569 4.468208 11.870327 1.542534 14 C 3.052490 5.432120 7.084476 10.150872 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759621 12.967191 2.584977 17 C 5.535665 3.760230 4.791147 12.277034 2.560811 18 C 1.384932 6.019296 7.781831 6.883250 4.474003 19 C 6.878146 5.297679 5.323392 14.271498 3.879442 20 C 6.873236 4.794413 5.348050 13.637159 3.858662 21 C 6.064825 2.209483 1.327574 12.258985 3.632193 22 C 2.321093 6.534613 8.004316 7.793689 4.859776 23 C 7.428948 5.449835 5.575279 14.552640 4.346410 24 C 2.463842 6.714880 8.607151 5.409099 5.579324 25 C 6.408352 1.327067 1.358937 11.695066 4.164699 26 C 3.757854 7.888484 9.665892 4.843251 6.870245 27 C 2.842629 6.515036 8.589600 4.844805 5.639245 28 C 4.895244 8.738327 10.580288 3.518583 7.969278 29 C 4.230824 7.516208 9.603026 3.519604 6.931616 30 C 5.091923 8.578053 10.557856 2.596063 8.003271 31 C 6.489617 9.704162 11.686749 1.164350 9.321730 32 H 3.335391 5.007076 6.147707 10.969637 2.149660 33 H 2.957922 2.747694 4.170651 9.466814 2.167435 34 H 4.075264 3.319156 3.931936 11.134897 2.198860 35 H 2.833049 5.338357 7.228897 9.375886 2.851616 36 H 4.089923 5.568705 7.053262 11.119659 2.787020 37 H 3.282594 6.432907 8.040893 10.195370 3.518846 38 H 3.801309 1.947133 4.085215 9.735263 1.947685 39 H 5.317692 3.599024 5.011927 11.585558 2.724556 40 H 7.604725 6.132479 5.880429 15.105300 4.740464 41 H 7.619022 5.367095 5.931107 14.054786 4.728656 42 H 6.418989 3.239036 2.154567 12.872201 4.037364 43 H 3.364248 7.402626 8.756323 7.762800 5.882146 44 H 7.112233 2.106055 2.154156 11.845684 5.001517 45 H 4.120753 8.301590 9.921012 5.643160 7.162989 46 H 2.462679 5.782266 7.942695 5.661711 4.860349 47 H 5.860903 9.682868 11.445844 3.501050 8.947073 48 H 4.858206 7.650097 9.798701 3.502963 7.255002 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638765 6.242210 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591963 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196919 6.730875 8.383481 6.644462 4.749358 27 C 5.242612 5.839963 7.099688 5.413428 4.136186 28 C 7.390582 7.856051 9.488040 7.724262 5.998894 29 C 6.607684 7.104798 8.370353 6.689995 5.524623 30 C 7.574717 8.026859 9.489831 7.751244 6.330706 31 C 8.951730 9.348242 10.790278 9.061111 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426518 2.755106 3.806114 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985585 40 H 5.163070 5.107561 3.433475 5.631374 6.486655 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971679 6.450516 5.658980 43 H 4.968226 5.524533 7.246712 5.806099 3.512022 44 H 6.536661 4.482065 5.098841 7.350342 7.022418 45 H 6.384854 6.909190 8.651817 6.950464 4.881172 46 H 4.590377 5.244116 6.256769 4.654051 3.728597 47 H 8.329749 8.756559 10.470770 8.698817 6.895258 48 H 7.068124 7.532697 8.616761 7.017767 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870148 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824677 4.349851 6.855402 4.591494 5.043052 22 C 6.701234 7.351368 1.374866 8.053113 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850345 1.474339 9.307500 9.221416 25 C 4.972005 4.410597 7.279355 5.656809 5.155043 26 C 9.167900 9.211534 2.517488 10.536950 10.579184 27 C 8.153770 7.632895 2.490905 9.461261 9.008450 28 C 10.364848 10.207632 3.789930 11.727269 11.589185 29 C 9.476029 8.802694 3.773090 10.767124 10.168896 30 C 10.511087 10.032130 4.287209 11.839919 11.410727 31 C 11.858169 11.251383 5.718907 13.173075 12.621001 32 H 2.750481 3.871108 4.322418 3.982837 4.839316 33 H 4.150612 4.513114 3.650920 5.485966 5.770792 34 H 2.900062 4.132127 4.823943 4.176735 5.126412 35 H 4.571716 3.870860 4.128504 5.593714 5.021157 36 H 3.373483 3.036138 5.372131 4.159161 3.877710 37 H 4.551152 4.660702 4.313693 5.515865 5.606080 38 H 4.047307 2.925772 4.969518 5.108156 4.250592 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749004 4.831333 7.131290 4.441389 5.401919 43 H 7.622857 8.392991 2.219315 8.962923 9.643485 44 H 5.862605 4.970531 7.982500 6.447438 5.625542 45 H 9.291772 9.602755 2.749721 10.662294 10.943910 46 H 7.394403 6.676368 2.679861 8.657693 8.040706 47 H 11.294679 11.236337 4.664059 12.665504 12.616458 48 H 9.813407 8.882826 4.639856 11.050938 10.217097 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126496 8.897546 0.000000 24 C 7.829235 2.544865 9.850675 0.000000 25 C 2.098493 7.726481 5.711975 7.948381 0.000000 26 C 8.877243 3.035534 11.155172 1.407115 9.067957 27 C 7.977285 3.786962 9.813478 1.406565 7.738718 28 C 9.904050 4.421827 12.262285 2.431996 9.878291 29 C 9.103156 4.971236 11.050351 2.432367 8.668784 30 C 10.013330 5.234325 12.222427 2.813037 9.702554 31 C 11.233127 6.642327 13.495415 4.244750 10.769617 32 H 4.989171 4.227658 4.857719 5.705385 6.083890 33 H 3.206482 3.878622 6.150667 4.666769 3.883867 34 H 2.655749 4.670660 5.116851 6.078346 4.152483 35 H 6.452474 4.889324 5.753956 4.937973 6.579965 36 H 6.207439 5.794683 4.346020 6.429293 6.650977 37 H 7.053863 4.629769 5.959650 5.384821 7.646226 38 H 3.704292 5.724641 5.156101 5.649558 3.172738 39 H 4.723208 7.343025 3.376873 7.483329 4.339573 40 H 5.104230 8.546833 2.165152 10.016718 6.404867 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009640 5.209700 8.222028 3.157343 43 H 7.687300 1.079842 9.870394 2.952232 8.541921 44 H 3.143247 8.543546 6.314249 8.509129 1.081153 45 H 9.040911 2.737801 11.398061 2.167582 9.459012 46 H 7.373235 4.053386 8.911906 2.150086 7.028945 47 H 10.757194 5.080141 13.251019 3.414197 10.791329 48 H 9.418550 5.912396 11.202677 3.414756 8.755631 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101348 7.541880 8.419836 33 H 5.751481 4.969793 6.850378 6.206400 7.053700 34 H 7.111181 6.530276 8.327118 7.835485 8.654849 35 H 6.278457 4.732884 7.223809 5.923439 7.078358 36 H 7.726428 6.404392 8.791215 7.649944 8.764962 37 H 6.548033 5.585617 7.652536 6.843529 7.788482 38 H 6.978018 5.294841 7.828811 6.367269 7.569178 39 H 8.874042 7.086639 9.762542 8.163952 9.453047 40 H 11.187065 10.279556 12.426390 11.612937 12.629382 41 H 11.281848 9.556402 12.219909 10.639956 11.934463 42 H 9.202270 8.531705 10.309955 9.714278 10.550334 43 H 2.925392 4.330668 4.264608 5.333167 5.312873 44 H 9.625811 8.149162 10.322758 8.955403 10.020507 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370984 3.258467 0.000000 34 H 10.015308 2.626675 1.778357 0.000000 35 H 8.323597 3.063800 4.285347 4.772424 0.000000 36 H 10.048726 2.501089 4.735473 4.551940 1.775492 37 H 9.102892 2.479090 4.868258 4.902487 1.773788 38 H 8.734717 4.050845 2.617917 3.475169 3.509058 39 H 10.603432 4.332202 4.555524 4.593096 3.573692 40 H 13.989380 4.506361 6.160431 4.656748 6.460747 41 H 13.082459 5.818786 6.625670 6.125801 5.584096 42 H 11.816738 4.953048 3.588875 2.556544 6.884707 43 H 6.650392 5.160838 4.728050 5.461443 5.941631 44 H 10.988738 7.016919 4.780255 5.205038 7.180227 45 H 4.589536 6.864840 5.947571 7.128875 6.743525 46 H 4.604688 5.593555 4.493710 6.030689 3.873562 47 H 2.681454 8.978767 7.732712 9.162575 8.243639 48 H 2.681888 8.068782 6.699071 8.357940 6.136628 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958312 6.157149 6.085678 4.956938 0.000000 41 H 4.548889 6.314822 4.798241 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381975 4.737905 43 H 6.825421 5.583463 6.725468 8.406024 9.388549 44 H 7.341777 8.396521 3.699605 4.735685 7.230597 45 H 8.036306 6.761466 7.502195 9.376749 11.223393 46 H 5.574445 4.970759 4.392824 6.073537 9.528879 47 H 9.776790 8.567529 8.855671 10.818037 13.326415 48 H 7.894987 7.254322 6.452333 8.137865 11.955045 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685648 0.000000 44 H 5.905004 4.173174 9.360456 0.000000 45 H 11.717498 9.243662 2.261385 10.099106 0.000000 46 H 8.541870 7.991195 4.803780 7.415804 4.302299 47 H 13.269026 11.115839 4.711872 11.241940 2.453860 48 H 10.584765 10.119014 6.354708 8.923288 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377459356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3604 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1457 732. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000617 -0.000002795 -0.000001963 2 9 0.000000421 -0.000002350 -0.000000677 3 9 -0.000000064 0.000000567 -0.000000109 4 8 -0.000000244 0.000001260 0.000000538 5 7 -0.000000382 -0.000001000 0.000002645 6 7 0.000000201 -0.000000159 -0.000001273 7 7 -0.000000260 0.000000325 0.000003401 8 7 -0.000000411 -0.000001398 0.000004838 9 7 -0.000000279 0.000002942 -0.000000108 10 6 -0.000000028 -0.000000083 -0.000000056 11 6 0.000000261 -0.000000465 -0.000001470 12 6 -0.000000014 -0.000001395 0.000001189 13 6 -0.000000040 0.000000080 0.000000186 14 6 0.000000177 0.000000911 -0.000002472 15 6 0.000000190 -0.000000747 -0.000001396 16 6 0.000000249 -0.000001019 -0.000000320 17 6 -0.000000149 0.000001434 0.000000365 18 6 0.000000325 -0.000000797 -0.000001410 19 6 0.000000224 -0.000000929 -0.000000331 20 6 -0.000000220 0.000001634 0.000000212 21 6 -0.000000188 -0.000001793 0.000003555 22 6 0.000000491 -0.000002143 -0.000001731 23 6 -0.000000158 0.000000387 0.000000008 24 6 0.000000153 -0.000000037 -0.000001048 25 6 -0.000000611 -0.000000036 0.000004387 26 6 0.000000189 -0.000000688 -0.000001285 27 6 -0.000000058 0.000001401 -0.000000579 28 6 0.000000153 0.000000124 -0.000001161 29 6 -0.000000132 0.000002180 -0.000000329 30 6 -0.000000050 0.000001531 -0.000000598 31 6 -0.000000578 0.000002174 -0.000000102 32 1 0.000000378 -0.000001316 -0.000001858 33 1 0.000000042 -0.000001319 0.000001239 34 1 0.000000208 -0.000002318 0.000000837 35 1 0.000000034 0.000001793 -0.000002201 36 1 0.000000172 0.000001200 -0.000002569 37 1 0.000000380 0.000000583 -0.000003632 38 1 -0.000000380 0.000001298 0.000001541 39 1 -0.000000402 0.000002349 0.000000541 40 1 0.000000315 -0.000001845 -0.000000631 41 1 -0.000000409 0.000002649 0.000000483 42 1 0.000000072 -0.000002929 0.000003033 43 1 0.000000628 -0.000003050 -0.000001848 44 1 -0.000000774 0.000000851 0.000005388 45 1 0.000000443 -0.000001771 -0.000001631 46 1 -0.000000219 0.000001910 -0.000000484 47 1 0.000000175 -0.000000452 -0.000001152 48 1 -0.000000447 0.000003252 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005388 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000050 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= -5.23D-11 DEPred=-5.23D-12 R= 9.99D+00 Trust test= 9.99D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.12361910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 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 0.000360 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.583496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785101 2.573003 2 9 0 -3.575935 -1.125962 1.748578 3 9 0 -7.051389 -1.125025 -1.411077 4 8 0 -0.882154 0.266451 -1.285304 5 7 0 -2.115593 2.064143 0.705508 6 7 0 1.549898 -1.023392 0.242599 7 7 0 -1.794352 2.768374 -0.415985 8 7 0 -3.442164 3.817340 0.726077 9 7 0 8.661469 1.011284 -1.651980 10 6 0 -1.571930 -0.220242 -0.149373 11 6 0 -0.893976 -1.578994 0.258517 12 6 0 -1.436424 0.809746 1.008314 13 6 0 -3.058004 -0.467614 -0.480734 14 6 0 -0.817061 -2.549924 -0.934204 15 6 0 0.478254 -1.405635 0.870533 16 6 0 -3.986878 -0.904014 0.469162 17 6 0 -3.548271 -0.266475 -1.777159 18 6 0 2.663828 -0.995030 1.065030 19 6 0 -5.327195 -1.132325 0.191435 20 6 0 -4.886042 -0.481831 -2.108327 21 6 0 -3.098643 2.706272 1.366368 22 6 0 2.423526 -1.376948 2.363742 23 6 0 -5.753538 -0.911335 -1.112609 24 6 0 3.958287 -0.571922 0.500202 25 6 0 -2.620995 3.804831 -0.356622 26 6 0 5.141455 -0.594392 1.261504 27 6 0 4.024940 -0.131292 -0.833899 28 6 0 6.350344 -0.188719 0.714266 29 6 0 5.229269 0.276319 -1.392283 30 6 0 6.403542 0.251190 -0.620687 31 6 0 7.648673 0.670258 -1.189750 32 1 0 -1.535272 -2.019419 1.026492 33 1 0 -0.376972 1.023144 1.163577 34 1 0 -1.864321 0.423978 1.932568 35 1 0 -0.165975 -2.147790 -1.711284 36 1 0 -1.809383 -2.719922 -1.358796 37 1 0 -0.415355 -3.512132 -0.605526 38 1 0 -1.066916 1.224737 -1.353728 39 1 0 -2.850970 0.060766 -2.538579 40 1 0 -6.007412 -1.468693 0.964114 41 1 0 -5.253131 -0.322692 -3.115590 42 1 0 -3.519734 2.338856 2.291398 43 1 0 3.112707 -1.438322 3.192790 44 1 0 -2.623638 4.572580 -1.117836 45 1 0 5.124497 -0.935382 2.290807 46 1 0 3.117028 -0.112244 -1.424337 47 1 0 7.255015 -0.211704 1.311723 48 1 0 5.267208 0.615019 -2.421861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463810 0.000000 3 F 8.794682 4.697042 0.000000 4 O 4.668649 4.289489 6.325464 0.000000 5 N 5.155640 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343469 8.759402 3.148502 4.814871 7 N 6.016598 4.798461 6.617039 2.801328 1.362676 8 N 7.243441 5.049717 6.482354 4.817481 2.198617 9 N 9.385265 12.879661 15.859248 9.579664 11.082027 10 C 3.912032 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395887 2.406074 3.868410 12 C 3.743179 2.978668 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950441 14 C 3.921304 4.103215 6.412846 2.838923 5.066010 15 C 1.767061 4.157599 7.872738 3.048642 4.335277 16 C 5.267588 1.361999 3.602135 3.753325 3.516748 17 C 6.308913 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278457 10.026637 4.437274 5.686006 19 C 6.570201 2.343426 2.353921 4.888326 4.560270 20 C 7.450210 4.123954 2.364019 4.155528 4.698408 21 C 6.043792 3.880710 6.165813 4.230475 1.347388 22 C 1.724365 6.036138 10.202291 5.190744 5.932491 23 C 7.535920 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657017 11.188024 5.226927 6.624425 25 C 7.160296 5.445778 6.711464 4.050451 2.100844 26 C 4.724799 8.747154 12.493587 6.596298 7.748657 27 C 4.999353 8.088997 11.135785 4.943838 6.700437 28 C 6.102536 10.023934 13.601478 7.517612 8.760568 29 C 6.319482 9.453202 12.360367 6.112367 7.845001 30 C 6.795677 10.348909 13.548205 7.315963 8.810292 31 C 8.223336 11.741040 14.810937 8.540913 10.043695 32 H 2.778626 2.341790 6.096658 3.316047 4.137062 33 H 3.341906 3.897980 7.469359 2.612434 2.077573 34 H 3.490555 2.316418 6.362787 3.368111 2.063723 35 H 4.398462 4.964132 6.967431 2.554003 5.232807 36 H 4.789703 3.913718 5.479513 3.127871 5.219424 37 H 3.803966 4.607047 7.098179 3.867518 5.975321 38 H 5.274528 4.630903 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342913 3.883091 40 H 6.964471 2.577776 2.617161 5.859939 5.262515 41 H 8.406658 5.207530 2.604388 4.775194 5.490166 42 H 5.950918 3.507532 6.178947 4.903518 2.135913 43 H 2.456337 6.849909 11.162554 6.238469 6.766754 44 H 8.093211 6.449541 7.221750 4.647962 3.142443 45 H 4.454132 8.719395 12.727612 7.093153 7.995575 46 H 4.932212 7.476013 10.218738 4.019477 6.054191 47 H 6.799630 10.878244 14.591812 8.554922 9.662053 48 H 7.142311 9.931001 12.481878 6.263219 8.147770 6 7 8 9 10 6 N 0.000000 7 N 5.098552 0.000000 8 N 6.970447 2.262725 0.000000 9 N 7.635691 10.674232 12.650179 0.000000 10 C 3.247230 3.008718 4.535004 10.416186 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586758 2.448054 3.626055 10.444387 1.555467 13 C 4.697326 3.474569 4.468200 11.870342 1.542534 14 C 3.052485 5.432122 7.084473 10.150859 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542695 4.367733 4.759612 12.967200 2.584976 17 C 5.535673 3.760231 4.791137 12.277056 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474005 19 C 6.878146 5.297679 5.323380 14.271509 3.879441 20 C 6.873243 4.794414 5.348038 13.637181 3.858661 21 C 6.064832 2.209483 1.327574 12.259023 3.632191 22 C 2.321093 6.534606 8.004305 7.793690 4.859772 23 C 7.428952 5.449835 5.575266 14.552656 4.346410 24 C 2.463842 6.714896 8.607166 5.409099 5.579330 25 C 6.408366 1.327067 1.358938 11.695121 4.164698 26 C 3.757857 7.888446 9.665846 4.843251 6.870233 27 C 2.842627 6.515126 8.589696 4.844805 5.639277 28 C 4.895245 8.738303 10.580258 3.518583 7.969272 29 C 4.230823 7.516299 9.603127 3.519604 6.931646 30 C 5.091923 8.578087 10.557894 2.596063 8.003283 31 C 6.489617 9.704201 11.686796 1.164350 9.321743 32 H 3.335391 5.007078 6.147703 10.969635 2.149660 33 H 2.957927 2.747692 4.170653 9.466832 2.167434 34 H 4.075262 3.319155 3.931936 11.134907 2.198861 35 H 2.833047 5.338359 7.228895 9.375875 2.851616 36 H 4.089920 5.568708 7.053260 11.119649 2.787021 37 H 3.282585 6.432909 8.040890 10.195346 3.518847 38 H 3.801324 1.947137 4.085216 9.735296 1.947685 39 H 5.317705 3.599026 5.011920 11.585585 2.724557 40 H 7.604723 6.132478 5.880417 15.105307 4.740462 41 H 7.619031 5.367096 5.931095 14.054812 4.728656 42 H 6.418992 3.239035 2.154567 12.872233 4.037361 43 H 3.364248 7.402620 8.756312 7.762804 5.882142 44 H 7.112249 2.106055 2.154156 11.845749 5.001515 45 H 4.120759 8.301505 9.920908 5.643159 7.162962 46 H 2.462674 5.782421 7.942853 5.661710 4.860404 47 H 5.860906 9.682813 11.445777 3.501050 8.947057 48 H 4.858203 7.650236 9.798854 3.502963 7.255045 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837472 4.511111 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480234 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859831 5.851419 20 C 4.768890 4.825089 2.447648 4.712980 6.205053 21 C 4.944835 2.547153 3.672464 6.174613 5.472460 22 C 3.934287 4.638753 6.242204 4.770087 2.452464 23 C 5.093241 5.108611 2.803936 5.204383 6.558385 24 C 4.961558 5.591966 7.085299 5.364137 3.597618 25 C 5.687404 3.498113 4.296530 6.631040 6.185484 26 C 6.196923 6.730839 8.383472 6.644483 4.749360 27 C 5.242609 5.840017 7.099714 5.413393 4.136185 28 C 7.390585 7.856026 9.488036 7.724276 5.998895 29 C 6.607681 7.104849 8.370380 6.689963 5.524622 30 C 7.574717 8.026873 9.489843 7.751235 6.330706 31 C 8.951730 9.348258 10.790292 9.061101 7.743966 32 H 1.093170 2.830949 2.645476 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261365 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722979 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787134 3.891319 2.134660 3.677840 4.985590 40 H 5.163067 5.107560 3.433475 5.631378 6.486647 41 H 5.653771 5.732038 3.432499 5.421967 7.064752 42 H 5.135831 2.885249 3.971673 6.450513 5.658973 43 H 4.968225 5.524521 7.246705 5.806102 3.512021 44 H 6.536661 4.482065 5.098836 7.350340 7.022420 45 H 6.384861 6.909120 8.651796 6.950507 4.881177 46 H 4.590371 5.244214 6.256812 4.653985 3.728595 47 H 8.329752 8.756513 10.470757 8.698843 6.895260 48 H 7.068119 7.532776 8.616800 7.017716 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870154 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824671 4.349845 6.855400 4.591486 5.043045 22 C 6.701222 7.351366 1.374866 8.053101 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850356 1.474339 9.307500 9.221426 25 C 4.971999 4.410589 7.279363 5.656801 5.155034 26 C 9.167885 9.211533 2.517488 10.536937 10.579184 27 C 8.153790 7.632925 2.490905 9.461280 9.008476 28 C 10.364838 10.207636 3.789930 11.727261 11.589190 29 C 9.476050 8.802725 3.773090 10.767143 10.168925 30 C 10.511093 10.032148 4.287210 11.839926 11.410745 31 C 11.858177 11.251403 5.718908 13.173084 12.621021 32 H 2.750476 3.871104 4.322418 3.982830 4.839311 33 H 4.150611 4.513113 3.650917 5.485966 5.770790 34 H 2.900063 4.132129 4.823934 4.176736 5.126414 35 H 4.571719 3.870867 4.128506 5.593720 5.021164 36 H 3.373490 3.036143 5.372132 4.159169 3.877716 37 H 4.551155 4.660707 4.313691 5.515868 5.606084 38 H 4.047306 2.925770 4.969528 5.108155 4.250590 39 H 3.356723 1.083086 6.671859 3.874033 2.149662 40 H 2.155551 3.873924 8.684754 1.082992 3.416323 41 H 3.846009 2.168203 8.978189 3.405497 1.083817 42 H 3.748996 4.831327 7.131284 4.441380 5.401912 43 H 7.622843 8.392989 2.219316 8.962908 9.643480 44 H 5.862598 4.970523 7.982511 6.447430 5.625532 45 H 9.291744 9.602744 2.749723 10.662270 10.943901 46 H 7.394438 6.676413 2.679860 8.657724 8.040744 47 H 11.294660 11.236333 4.664060 12.665488 12.616456 48 H 9.813439 8.882869 4.639856 11.050969 10.217137 21 22 23 24 25 21 C 0.000000 22 C 6.939870 0.000000 23 C 5.126488 8.897539 0.000000 24 C 7.829244 2.544865 9.850680 0.000000 25 C 2.098493 7.726475 5.711967 7.948400 0.000000 26 C 8.877195 3.035533 11.155166 1.407115 9.067917 27 C 7.977367 3.786964 9.813500 1.406565 7.738819 28 C 9.904017 4.421827 12.262284 2.431996 9.878267 29 C 9.103239 4.971238 11.050375 2.432367 8.668889 30 C 10.013358 5.234326 12.222440 2.813037 9.702596 31 C 11.233161 6.642328 13.495431 4.244750 10.769667 32 H 4.989169 4.227658 4.857713 5.705385 6.083888 33 H 3.206484 3.878611 6.150666 4.666772 3.883868 34 H 2.655749 4.670640 5.116852 6.078342 4.152483 35 H 6.452473 4.889330 5.753963 4.937972 6.579964 36 H 6.207439 5.794686 4.346028 6.429291 6.650975 37 H 7.053861 4.629774 5.959655 5.384813 7.646225 38 H 3.704293 5.724643 5.156100 5.649575 3.172739 39 H 4.723204 7.343029 3.376873 7.483345 4.339567 40 H 5.104222 8.546818 2.165152 10.016714 6.404859 41 H 5.822748 9.490290 2.146821 9.898803 5.619297 42 H 1.080736 7.009620 5.209692 8.222031 3.157344 43 H 7.687285 1.079842 9.870384 2.952234 8.541916 44 H 3.143247 8.543543 6.314240 8.509152 1.081153 45 H 9.040810 2.737798 11.398046 2.167582 9.458918 46 H 7.373374 4.053389 8.911940 2.150086 7.029111 47 H 10.757128 5.080139 13.251012 3.414197 10.791270 48 H 9.418678 5.912399 11.202712 3.414756 8.755791 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794211 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728344 2.459427 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541876 8.419835 33 H 5.751438 4.969855 6.850348 6.206456 7.053713 34 H 7.111139 6.530318 8.327086 7.835525 8.654855 35 H 6.278481 4.732847 7.223826 5.923405 7.078351 36 H 7.726448 6.404361 8.791229 7.649915 8.764955 37 H 6.548064 5.585558 7.652555 6.843473 7.788464 38 H 6.978004 5.294906 7.828806 6.367333 7.569206 39 H 8.874047 7.086674 9.762552 8.163989 9.453071 40 H 11.187050 10.279571 12.426379 11.612953 12.629385 41 H 11.281853 9.556430 12.219918 10.639987 11.934484 42 H 9.202218 8.531777 10.309918 9.714351 10.550355 43 H 2.925389 4.330673 4.264608 5.333173 5.312876 44 H 9.625774 8.149271 10.322737 8.955519 10.020556 45 H 1.084447 3.408720 2.132062 3.878704 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.371000 3.258472 0.000000 34 H 10.015317 2.626678 1.778357 0.000000 35 H 8.323588 3.063800 4.285343 4.772423 0.000000 36 H 10.048717 2.501088 4.735473 4.551944 1.775492 37 H 9.102870 2.479091 4.868257 4.902488 1.773788 38 H 8.734748 4.050846 2.617917 3.475171 3.509056 39 H 10.603458 4.332201 4.555523 4.593098 3.573700 40 H 13.989386 4.506354 6.160430 4.656749 6.460752 41 H 13.082483 5.818781 6.625668 6.125802 5.584104 42 H 11.816765 4.953043 3.588877 2.556543 6.884704 43 H 6.650396 5.160836 4.728042 5.461422 5.941637 44 H 10.988797 7.016917 4.780256 5.205038 7.180226 45 H 4.589534 6.864848 5.947489 7.128798 6.743571 46 H 4.604687 5.593548 4.493822 6.030770 3.873486 47 H 2.681454 8.978771 7.732659 9.162522 8.243670 48 H 2.681888 8.068776 6.699157 8.358006 6.136572 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195155 4.736509 2.437528 0.000000 40 H 4.958320 6.157152 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381971 4.737896 43 H 6.825423 5.583468 6.725471 8.406027 9.388530 44 H 7.341774 8.396520 3.699605 4.735678 7.230589 45 H 8.036346 6.761534 7.502156 9.376745 11.223365 46 H 5.574388 4.970656 4.392937 6.073588 9.528907 47 H 9.776816 8.567569 8.855649 10.818040 13.326396 48 H 7.894940 7.254238 6.452426 8.137914 11.955072 41 42 43 44 45 41 H 0.000000 42 H 6.270887 0.000000 43 H 10.536961 7.685627 0.000000 44 H 5.904993 4.173174 9.360454 0.000000 45 H 11.717495 9.243558 2.261376 10.099013 0.000000 46 H 8.541908 7.991320 4.803786 7.415980 4.302299 47 H 13.269029 11.115769 4.711870 11.241882 2.453858 48 H 10.584806 10.119129 6.354715 8.923465 4.963199 46 47 48 46 H 0.000000 47 H 4.961738 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691316 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375989737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1650 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1636 725. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000538 -0.000002424 -0.000001896 2 9 0.000000315 -0.000002394 -0.000000509 3 9 -0.000000080 0.000000574 -0.000000095 4 8 -0.000000180 0.000001246 0.000000469 5 7 0.000000112 -0.000001005 0.000002625 6 7 0.000000056 0.000000132 -0.000001147 7 7 -0.000000733 -0.000000116 0.000003096 8 7 -0.000000415 -0.000001070 0.000004514 9 7 -0.000000453 0.000002894 0.000000008 10 6 0.000000017 -0.000000031 0.000000316 11 6 0.000000192 -0.000000322 -0.000001456 12 6 0.000000126 -0.000001100 0.000001186 13 6 -0.000000016 0.000000122 -0.000000255 14 6 0.000000214 0.000000813 -0.000002628 15 6 0.000000496 -0.000001205 -0.000001597 16 6 0.000000078 -0.000001103 -0.000000237 17 6 -0.000000333 0.000001418 0.000000280 18 6 0.000000199 -0.000000808 -0.000001230 19 6 0.000000097 -0.000000918 -0.000000370 20 6 -0.000000299 0.000001563 0.000000380 21 6 -0.000000191 -0.000002108 0.000003287 22 6 0.000000547 -0.000002442 -0.000001701 23 6 0.000000130 0.000000475 -0.000000173 24 6 0.000000123 -0.000000012 -0.000001123 25 6 -0.000000444 0.000000154 0.000004936 26 6 0.000000417 -0.000000683 -0.000001229 27 6 -0.000000167 0.000001475 -0.000000773 28 6 0.000000047 0.000000004 -0.000000917 29 6 -0.000000282 0.000002164 -0.000000287 30 6 -0.000000113 0.000001508 -0.000000542 31 6 -0.000000142 0.000002324 -0.000000396 32 1 0.000000463 -0.000001314 -0.000001855 33 1 -0.000000013 -0.000001306 0.000001281 34 1 0.000000210 -0.000002377 0.000000786 35 1 0.000000020 0.000001831 -0.000002159 36 1 0.000000128 0.000001226 -0.000002564 37 1 0.000000340 0.000000590 -0.000003596 38 1 -0.000000346 0.000001306 0.000001632 39 1 -0.000000348 0.000002321 0.000000628 40 1 0.000000329 -0.000001852 -0.000000603 41 1 -0.000000429 0.000002632 0.000000532 42 1 -0.000000093 -0.000002954 0.000003229 43 1 0.000000662 -0.000003015 -0.000001971 44 1 -0.000000777 0.000000832 0.000005387 45 1 0.000000416 -0.000001833 -0.000001640 46 1 -0.000000187 0.000001945 -0.000000440 47 1 0.000000219 -0.000000476 -0.000001167 48 1 -0.000000454 0.000003318 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005387 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000068 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= 1.73D-11 DEPred=-2.58D-11 R=-6.69D-01 Trust test=-6.69D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-7.73921074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.48555 0.51445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 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-0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00001 -0.00000 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 -0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00001 -0.00000 0.00001 -3.13408 D105 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 -0.00000 0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 -0.00000 0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 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 0.000029 0.000004 NO Predicted change in Energy=-2.372738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785101 2.573012 2 9 0 -3.575943 -1.125953 1.748582 3 9 0 -7.051387 -1.125027 -1.411085 4 8 0 -0.882150 0.266440 -1.285301 5 7 0 -2.115590 2.064144 0.705498 6 7 0 1.549896 -1.023392 0.242607 7 7 0 -1.794345 2.768367 -0.416000 8 7 0 -3.442152 3.817349 0.726057 9 7 0 8.661457 1.011307 -1.651982 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893978 -1.578997 0.258529 12 6 0 -1.436425 0.809747 1.008313 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817066 -2.549935 -0.934186 15 6 0 0.478253 -1.405637 0.870543 16 6 0 -3.986880 -0.904011 0.469163 17 6 0 -3.548266 -0.266485 -1.777161 18 6 0 2.663828 -0.995032 1.065034 19 6 0 -5.327197 -1.132322 0.191433 20 6 0 -4.886036 -0.481841 -2.108331 21 6 0 -3.098638 2.706281 1.366354 22 6 0 2.423530 -1.376951 2.363746 23 6 0 -5.753536 -0.911338 -1.112614 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620982 3.804830 -0.356641 26 6 0 5.141464 -0.594439 1.261487 27 6 0 4.024925 -0.131240 -0.833882 28 6 0 6.350350 -0.188760 0.714248 29 6 0 5.229251 0.276376 -1.392267 30 6 0 6.403534 0.251201 -0.620688 31 6 0 7.648663 0.670276 -1.189753 32 1 0 -1.535274 -2.019416 1.026508 33 1 0 -0.376973 1.023144 1.163579 34 1 0 -1.864326 0.423985 1.932567 35 1 0 -0.165979 -2.147807 -1.711268 36 1 0 -1.809388 -2.719932 -1.358776 37 1 0 -0.415362 -3.512142 -0.605501 38 1 0 -1.066909 1.224725 -1.353729 39 1 0 -2.850961 0.060750 -2.538579 40 1 0 -6.007418 -1.468684 0.964112 41 1 0 -5.253122 -0.322707 -3.115597 42 1 0 -3.519732 2.338873 2.291384 43 1 0 3.112713 -1.438322 3.192793 44 1 0 -2.623620 4.572574 -1.117859 45 1 0 5.124515 -0.935474 2.290775 46 1 0 3.117004 -0.112157 -1.424306 47 1 0 7.255030 -0.211783 1.311691 48 1 0 5.267180 0.615118 -2.421832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155648 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148494 4.814866 7 N 6.016603 4.798462 6.617038 2.801326 1.362676 8 N 7.243451 5.049722 6.482363 4.817482 2.198617 9 N 9.385264 12.879662 15.859237 9.579651 11.082009 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743187 2.978670 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267598 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026637 4.437268 5.686006 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043803 3.880714 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190742 5.932498 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226919 6.624420 25 C 7.160302 5.445781 6.711469 4.050451 2.100844 26 C 4.724800 8.747168 12.493589 6.596299 7.748678 27 C 4.999352 8.088990 11.135773 4.943815 6.700397 28 C 6.102536 10.023945 13.601477 7.517610 8.760582 29 C 6.319481 9.453195 12.360354 6.112345 7.844962 30 C 6.795677 10.348911 13.548197 7.315951 8.810279 31 C 8.223335 11.741041 14.810927 8.540900 10.043679 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341912 3.897982 7.469360 2.612435 2.077573 34 H 3.490568 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964131 6.967426 2.554004 5.232807 36 H 4.789701 3.913714 5.479508 3.127873 5.219422 37 H 3.803961 4.607046 7.098176 3.867519 5.975321 38 H 5.274529 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950931 3.507537 6.178953 4.903519 2.135913 43 H 2.456337 6.849923 11.162561 6.238467 6.766761 44 H 8.093217 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719417 12.727619 7.093162 7.995620 46 H 4.932211 7.475998 10.218721 4.019439 6.054122 47 H 6.799630 10.878260 14.591815 8.554925 9.662082 48 H 7.142311 9.930987 12.481859 6.263189 8.147709 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674208 12.650150 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586756 2.448054 3.626056 10.444377 1.555467 13 C 4.697323 3.474569 4.468205 11.870333 1.542534 14 C 3.052488 5.432121 7.084475 10.150866 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759618 12.967195 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781832 6.883250 4.474003 19 C 6.878146 5.297678 5.323388 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064828 2.209483 1.327574 12.259001 3.632192 22 C 2.321093 6.534610 8.004312 7.793689 4.859774 23 C 7.428950 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714887 8.607158 5.409099 5.579327 25 C 6.408358 1.327067 1.358938 11.695089 4.164699 26 C 3.757855 7.888465 9.665869 4.843251 6.870239 27 C 2.842628 6.515079 8.589645 4.844805 5.639260 28 C 4.895244 8.738314 10.580271 3.518583 7.969275 29 C 4.230823 7.516250 9.603073 3.519604 6.931629 30 C 5.091923 8.578068 10.557872 2.596063 8.003276 31 C 6.489617 9.704179 11.686769 1.164350 9.321736 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957925 2.747693 4.170651 9.466823 2.167435 34 H 4.075264 3.319155 3.931936 11.134902 2.198860 35 H 2.833048 5.338358 7.228897 9.375881 2.851616 36 H 4.089922 5.568706 7.053261 11.119655 2.787020 37 H 3.282591 6.432908 8.040892 10.195360 3.518846 38 H 3.801314 1.947134 4.085216 9.735277 1.947685 39 H 5.317697 3.599024 5.011925 11.585568 2.724557 40 H 7.604725 6.132478 5.880425 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054796 4.728656 42 H 6.418990 3.239036 2.154567 12.872216 4.037363 43 H 3.364248 7.402624 8.756319 7.762802 5.882145 44 H 7.112239 2.106055 2.154156 11.845711 5.001516 45 H 4.120756 8.301548 9.920961 5.643160 7.162976 46 H 2.462677 5.782340 7.942771 5.661710 4.860375 47 H 5.860904 9.682840 11.445810 3.501049 8.947065 48 H 4.858205 7.650163 9.798773 3.502963 7.255022 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591965 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196921 6.730858 8.383476 6.644473 4.749359 27 C 5.242610 5.839989 7.099700 5.413412 4.136185 28 C 7.390583 7.856039 9.488038 7.724270 5.998895 29 C 6.607683 7.104822 8.370365 6.689980 5.524623 30 C 7.574717 8.026866 9.489836 7.751240 6.330706 31 C 8.951730 9.348249 10.790284 9.061107 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384857 6.909156 8.651807 6.950485 4.881175 46 H 4.590374 5.244164 6.256789 4.654019 3.728596 47 H 8.329750 8.756537 10.470763 8.698830 6.895259 48 H 7.068122 7.532735 8.616778 7.017743 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850349 1.474339 9.307500 9.221419 25 C 4.972003 4.410594 7.279358 5.656806 5.155040 26 C 9.167894 9.211533 2.517488 10.536944 10.579183 27 C 8.153780 7.632908 2.490905 9.461270 9.008461 28 C 10.364844 10.207632 3.789930 11.727266 11.589186 29 C 9.476039 8.802707 3.773090 10.767132 10.168907 30 C 10.511090 10.032136 4.287209 11.839922 11.410733 31 C 11.858173 11.251391 5.718907 13.173078 12.621008 32 H 2.750479 3.871106 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021159 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441387 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862603 4.970528 7.982504 6.447435 5.625538 45 H 9.291759 9.602749 2.749722 10.662283 10.943905 46 H 7.394419 6.676388 2.679860 8.657707 8.040722 47 H 11.294670 11.236333 4.664060 12.665497 12.616456 48 H 9.813422 8.882844 4.639856 11.050952 10.217113 21 22 23 24 25 21 C 0.000000 22 C 6.939879 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829239 2.544865 9.850677 0.000000 25 C 2.098493 7.726478 5.711972 7.948389 0.000000 26 C 8.877219 3.035533 11.155169 1.407115 9.067936 27 C 7.977324 3.786963 9.813487 1.406565 7.738765 28 C 9.904033 4.421827 12.262284 2.431996 9.878277 29 C 9.103195 4.971237 11.050361 2.432367 8.668833 30 C 10.013342 5.234326 12.222432 2.813037 9.702572 31 C 11.233142 6.642327 13.495421 4.244750 10.769639 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878617 6.150667 4.666771 3.883867 34 H 2.655749 4.670653 5.116851 6.078346 4.152483 35 H 6.452474 4.889327 5.753958 4.937972 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629771 5.959651 5.384818 7.646226 38 H 3.704292 5.724641 5.156100 5.649564 3.172738 39 H 4.723206 7.343027 3.376873 7.483335 4.339571 40 H 5.104227 8.546828 2.165152 10.016717 6.404864 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080737 7.009632 5.209698 8.222030 3.157344 43 H 7.687295 1.079842 9.870391 2.952233 8.541919 44 H 3.143247 8.543545 6.314245 8.509138 1.081153 45 H 9.040862 2.737800 11.398054 2.167582 9.458965 46 H 7.373302 4.053387 8.911920 2.150086 7.029024 47 H 10.757161 5.080140 13.251015 3.414197 10.791298 48 H 9.418610 5.912397 11.202692 3.414756 8.755706 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751460 4.969824 6.850363 6.206428 7.053707 34 H 7.111162 6.530298 8.327104 7.835505 8.654853 35 H 6.278469 4.732866 7.223817 5.923422 7.078355 36 H 7.726438 6.404377 8.791222 7.649930 8.764959 37 H 6.548049 5.585589 7.652547 6.843503 7.788475 38 H 6.978009 5.294871 7.828806 6.367298 7.569189 39 H 8.874042 7.086653 9.762544 8.163967 9.453056 40 H 11.187059 10.279564 12.426386 11.612945 12.629384 41 H 11.281849 9.556413 12.219911 10.639968 11.934470 42 H 9.202245 8.531740 10.309937 9.714313 10.550344 43 H 2.925390 4.330670 4.264608 5.333170 5.312874 44 H 9.625791 8.149212 10.322745 8.955457 10.020527 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370992 3.258469 0.000000 34 H 10.015313 2.626676 1.778357 0.000000 35 H 8.323593 3.063800 4.285346 4.772424 0.000000 36 H 10.048722 2.501088 4.735473 4.551941 1.775492 37 H 9.102883 2.479090 4.868258 4.902487 1.773788 38 H 8.734730 4.050846 2.617917 3.475170 3.509057 39 H 10.603441 4.332202 4.555523 4.593097 3.573695 40 H 13.989383 4.506359 6.160431 4.656749 6.460749 41 H 13.082468 5.818785 6.625669 6.125802 5.584098 42 H 11.816750 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728047 5.461435 5.941633 44 H 10.988763 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864844 5.947531 7.128839 6.743547 46 H 4.604688 5.593551 4.493765 6.030729 3.873525 47 H 2.681454 8.978769 7.732686 9.162551 8.243654 48 H 2.681888 8.068779 6.699113 8.357972 6.136601 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736506 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314824 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583465 6.725469 8.406025 9.388542 44 H 7.341776 8.396520 3.699605 4.735682 7.230594 45 H 8.036326 6.761500 7.502174 9.376745 11.223381 46 H 5.574418 4.970710 4.392877 6.073559 9.528892 47 H 9.776803 8.567550 8.855658 10.818036 13.326407 48 H 7.894965 7.254283 6.452376 8.137885 11.955058 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.904999 4.173174 9.360455 0.000000 45 H 11.717496 9.243612 2.261380 10.099059 0.000000 46 H 8.541886 7.991255 4.803783 7.415887 4.302299 47 H 13.269026 11.115805 4.711871 11.241909 2.453859 48 H 10.584781 10.119069 6.354711 8.923370 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376437311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3434 3237. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000568 -0.000002686 -0.000001932 2 9 0.000000374 -0.000002354 -0.000000673 3 9 -0.000000087 0.000000567 -0.000000111 4 8 -0.000000222 0.000001257 0.000000511 5 7 -0.000000343 -0.000000952 0.000002721 6 7 0.000000174 -0.000000079 -0.000001222 7 7 -0.000000363 0.000000229 0.000003232 8 7 -0.000000445 -0.000001381 0.000004867 9 7 -0.000000376 0.000002907 -0.000000053 10 6 -0.000000025 -0.000000067 0.000000034 11 6 0.000000245 -0.000000432 -0.000001485 12 6 0.000000049 -0.000001333 0.000001189 13 6 -0.000000064 0.000000089 0.000000066 14 6 0.000000198 0.000000887 -0.000002536 15 6 0.000000299 -0.000000881 -0.000001454 16 6 0.000000228 -0.000001047 -0.000000244 17 6 -0.000000180 0.000001433 0.000000351 18 6 0.000000309 -0.000000777 -0.000001404 19 6 0.000000203 -0.000000925 -0.000000331 20 6 -0.000000242 0.000001619 0.000000236 21 6 -0.000000194 -0.000001879 0.000003474 22 6 0.000000501 -0.000002240 -0.000001719 23 6 -0.000000081 0.000000407 -0.000000031 24 6 0.000000162 -0.000000028 -0.000001052 25 6 -0.000000492 0.000000004 0.000004474 26 6 0.000000188 -0.000000692 -0.000001275 27 6 -0.000000117 0.000001399 -0.000000595 28 6 0.000000094 0.000000057 -0.000000984 29 6 -0.000000242 0.000002171 -0.000000359 30 6 -0.000000132 0.000001516 -0.000000583 31 6 -0.000000257 0.000002286 -0.000000273 32 1 0.000000398 -0.000001320 -0.000001845 33 1 0.000000034 -0.000001311 0.000001254 34 1 0.000000205 -0.000002341 0.000000822 35 1 0.000000020 0.000001800 -0.000002174 36 1 0.000000163 0.000001210 -0.000002561 37 1 0.000000366 0.000000588 -0.000003617 38 1 -0.000000367 0.000001296 0.000001576 39 1 -0.000000381 0.000002341 0.000000565 40 1 0.000000318 -0.000001848 -0.000000625 41 1 -0.000000420 0.000002643 0.000000493 42 1 0.000000040 -0.000002917 0.000003047 43 1 0.000000645 -0.000003036 -0.000001884 44 1 -0.000000780 0.000000858 0.000005379 45 1 0.000000445 -0.000001790 -0.000001651 46 1 -0.000000200 0.000001927 -0.000000471 47 1 0.000000224 -0.000000460 -0.000001152 48 1 -0.000000439 0.000003284 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005379 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000023 Search for a local minimum. Step number 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= -3.73D-11 DEPred=-2.37D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-5.48635217D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 -0.00000 0.00000 -0.00000 -0.00000 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 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0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 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 0.000018 0.000004 NO Predicted change in Energy=-2.659954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785099 2.573007 2 9 0 -3.575939 -1.125959 1.748579 3 9 0 -7.051388 -1.125026 -1.411082 4 8 0 -0.882152 0.266447 -1.285303 5 7 0 -2.115593 2.064143 0.705505 6 7 0 1.549897 -1.023391 0.242602 7 7 0 -1.794351 2.768371 -0.415991 8 7 0 -3.442160 3.817344 0.726071 9 7 0 8.661465 1.011291 -1.651981 10 6 0 -1.571930 -0.220244 -0.149371 11 6 0 -0.893976 -1.578995 0.258522 12 6 0 -1.436425 0.809746 1.008314 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817063 -2.549928 -0.934196 15 6 0 0.478254 -1.405635 0.870537 16 6 0 -3.986879 -0.904013 0.469162 17 6 0 -3.548269 -0.266479 -1.777160 18 6 0 2.663828 -0.995031 1.065032 19 6 0 -5.327196 -1.132324 0.191433 20 6 0 -4.886039 -0.481835 -2.108330 21 6 0 -3.098642 2.706276 1.366364 22 6 0 2.423528 -1.376949 2.363744 23 6 0 -5.753537 -0.911336 -1.112612 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620992 3.804831 -0.356628 26 6 0 5.141459 -0.594410 1.261497 27 6 0 4.024934 -0.131271 -0.833893 28 6 0 6.350347 -0.188735 0.714259 29 6 0 5.229262 0.276341 -1.392277 30 6 0 6.403539 0.251194 -0.620688 31 6 0 7.648670 0.670264 -1.189752 32 1 0 -1.535272 -2.019417 1.026499 33 1 0 -0.376973 1.023144 1.163578 34 1 0 -1.864323 0.423980 1.932568 35 1 0 -0.165976 -2.147796 -1.711277 36 1 0 -1.809385 -2.719925 -1.358788 37 1 0 -0.415358 -3.512136 -0.605516 38 1 0 -1.066913 1.224733 -1.353728 39 1 0 -2.850965 0.060760 -2.538579 40 1 0 -6.007415 -1.468689 0.964112 41 1 0 -5.253127 -0.322699 -3.115594 42 1 0 -3.519734 2.338862 2.291393 43 1 0 3.112710 -1.438322 3.192791 44 1 0 -2.623633 4.572578 -1.117844 45 1 0 5.124504 -0.935418 2.290794 46 1 0 3.117019 -0.112210 -1.424325 47 1 0 7.255021 -0.211736 1.311710 48 1 0 5.267198 0.615057 -2.421850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463816 0.000000 3 F 8.794686 4.697042 0.000000 4 O 4.668649 4.289490 6.325464 0.000000 5 N 5.155643 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148498 4.814869 7 N 6.016600 4.798461 6.617037 2.801327 1.362676 8 N 7.243444 5.049719 6.482358 4.817482 2.198617 9 N 9.385265 12.879663 15.859244 9.579659 11.082023 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743182 2.978669 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872740 3.048640 4.335278 16 C 5.267592 1.361998 3.602135 3.753326 3.516748 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278461 10.026637 4.437271 5.686007 19 C 6.570205 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698408 21 C 6.043795 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036144 10.202294 5.190743 5.932495 23 C 7.535923 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657020 11.188023 5.226924 6.624424 25 C 7.160298 5.445779 6.711466 4.050451 2.100844 26 C 4.724799 8.747160 12.493588 6.596298 7.748667 27 C 4.999353 8.088995 11.135781 4.943829 6.700423 28 C 6.102536 10.023939 13.601478 7.517611 8.760575 29 C 6.319482 9.453200 12.360362 6.112359 7.844988 30 C 6.795677 10.348911 13.548202 7.315958 8.810289 31 C 8.223336 11.741041 14.810933 8.540908 10.043691 32 H 2.778626 2.341792 6.096660 3.316048 4.137061 33 H 3.341908 3.897981 7.469359 2.612434 2.077573 34 H 3.490560 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964132 6.967429 2.554004 5.232807 36 H 4.789702 3.913716 5.479510 3.127872 5.219423 37 H 3.803965 4.607046 7.098177 3.867519 5.975321 38 H 5.274528 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964477 2.577775 2.617161 5.859939 5.262514 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950922 3.507533 6.178950 4.903519 2.135913 43 H 2.456337 6.849916 11.162557 6.238468 6.766758 44 H 8.093213 6.449541 7.221752 4.647963 3.142443 45 H 4.454132 8.719405 12.727615 7.093156 7.995594 46 H 4.932211 7.476008 10.218731 4.019462 6.054165 47 H 6.799630 10.878251 14.591814 8.554923 9.662066 48 H 7.142311 9.930996 12.481871 6.263208 8.147748 6 7 8 9 10 6 N 0.000000 7 N 5.098549 0.000000 8 N 6.970445 2.262725 0.000000 9 N 7.635691 10.674226 12.650170 0.000000 10 C 3.247229 3.008717 4.535005 10.416184 0.000000 11 C 2.506286 4.490572 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626055 10.444385 1.555467 13 C 4.697325 3.474568 4.468203 11.870339 1.542534 14 C 3.052487 5.432121 7.084474 10.150862 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759614 12.967199 2.584976 17 C 5.535671 3.760230 4.791141 12.277050 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474004 19 C 6.878146 5.297677 5.323383 14.271507 3.879441 20 C 6.873241 4.794412 5.348042 13.637175 3.858662 21 C 6.064831 2.209483 1.327574 12.259017 3.632192 22 C 2.321093 6.534609 8.004308 7.793689 4.859773 23 C 7.428951 5.449833 5.575270 14.552653 4.346410 24 C 2.463842 6.714894 8.607164 5.409099 5.579329 25 C 6.408363 1.327067 1.358938 11.695111 4.164698 26 C 3.757856 7.888455 9.665856 4.843251 6.870235 27 C 2.842627 6.515110 8.589677 4.844805 5.639271 28 C 4.895245 8.738309 10.580265 3.518583 7.969273 29 C 4.230823 7.516282 9.603108 3.519604 6.931640 30 C 5.091923 8.578082 10.557887 2.596063 8.003281 31 C 6.489617 9.704195 11.686787 1.164350 9.321741 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957927 2.747693 4.170652 9.466830 2.167434 34 H 4.075263 3.319155 3.931936 11.134907 2.198860 35 H 2.833047 5.338359 7.228896 9.375877 2.851616 36 H 4.089921 5.568706 7.053260 11.119651 2.787020 37 H 3.282588 6.432909 8.040891 10.195352 3.518846 38 H 3.801320 1.947136 4.085216 9.735290 1.947684 39 H 5.317701 3.599024 5.011923 11.585578 2.724557 40 H 7.604724 6.132477 5.880420 15.105307 4.740463 41 H 7.619028 5.367094 5.931100 14.054806 4.728656 42 H 6.418991 3.239036 2.154567 12.872228 4.037362 43 H 3.364248 7.402623 8.756315 7.762803 5.882143 44 H 7.112246 2.106055 2.154156 11.845738 5.001516 45 H 4.120757 8.301524 9.920929 5.643159 7.162968 46 H 2.462675 5.782391 7.942823 5.661710 4.860393 47 H 5.860905 9.682826 11.445791 3.501050 8.947060 48 H 4.858204 7.650210 9.798825 3.502963 7.255037 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638757 6.242206 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591966 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185484 26 C 6.196922 6.730847 8.383474 6.644479 4.749359 27 C 5.242610 5.840007 7.099709 5.413401 4.136185 28 C 7.390584 7.856032 9.488037 7.724274 5.998895 29 C 6.607682 7.104840 8.370374 6.689970 5.524623 30 C 7.574717 8.026872 9.489841 7.751237 6.330706 31 C 8.951730 9.348256 10.790289 9.061103 7.743966 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175690 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787133 3.891318 2.134660 3.677838 4.985588 40 H 5.163068 5.107560 3.433475 5.631376 6.486650 41 H 5.653771 5.732039 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658975 43 H 4.968225 5.524525 7.246708 5.806101 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022420 45 H 6.384859 6.909135 8.651800 6.950499 4.881176 46 H 4.590372 5.244196 6.256803 4.653999 3.728595 47 H 8.329751 8.756523 10.470760 8.698838 6.895259 48 H 7.068120 7.532761 8.616792 7.017726 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349848 6.855401 4.591488 5.043048 22 C 6.701226 7.351366 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850353 1.474339 9.307501 9.221423 25 C 4.972000 4.410592 7.279362 5.656802 5.155037 26 C 9.167889 9.211533 2.517488 10.536941 10.579183 27 C 8.153786 7.632918 2.490905 9.461276 9.008470 28 C 10.364841 10.207634 3.789930 11.727263 11.589188 29 C 9.476046 8.802718 3.773090 10.767139 10.168918 30 C 10.511093 10.032143 4.287210 11.839925 11.410740 31 C 11.858176 11.251398 5.718908 13.173082 12.621016 32 H 2.750478 3.871105 4.322418 3.982833 4.839313 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823937 4.176735 5.126414 35 H 4.571718 3.870865 4.128505 5.593718 5.021162 36 H 3.373487 3.036141 5.372132 4.159166 3.877713 37 H 4.551153 4.660705 4.313692 5.515867 5.606082 38 H 4.047306 2.925770 4.969525 5.108155 4.250590 39 H 3.356723 1.083086 6.671855 3.874033 2.149663 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748999 4.831330 7.131286 4.441383 5.401915 43 H 7.622847 8.392989 2.219315 8.962912 9.643481 44 H 5.862600 4.970525 7.982509 6.447431 5.625534 45 H 9.291751 9.602745 2.749722 10.662276 10.943902 46 H 7.394431 6.676403 2.679860 8.657718 8.040736 47 H 11.294664 11.236333 4.664060 12.665492 12.616456 48 H 9.813433 8.882859 4.639856 11.050963 10.217127 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126491 8.897541 0.000000 24 C 7.829243 2.544865 9.850679 0.000000 25 C 2.098493 7.726477 5.711968 7.948397 0.000000 26 C 8.877205 3.035533 11.155168 1.407115 9.067926 27 C 7.977352 3.786964 9.813495 1.406565 7.738799 28 C 9.904025 4.421827 12.262284 2.431996 9.878273 29 C 9.103223 4.971238 11.050370 2.432367 8.668870 30 C 10.013353 5.234326 12.222437 2.813037 9.702588 31 C 11.233155 6.642328 13.495427 4.244750 10.769659 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206483 3.878614 6.150667 4.666773 3.883868 34 H 2.655749 4.670646 5.116852 6.078345 4.152483 35 H 6.452473 4.889329 5.753961 4.937972 6.579965 36 H 6.207438 5.794685 4.346025 6.429292 6.650975 37 H 7.053861 4.629773 5.959652 5.384816 7.646226 38 H 3.704293 5.724642 5.156100 5.649571 3.172739 39 H 4.723206 7.343028 3.376873 7.483341 4.339570 40 H 5.104224 8.546823 2.165152 10.016716 6.404860 41 H 5.822751 9.490291 2.146821 9.898799 5.619300 42 H 1.080736 7.009625 5.209695 8.222032 3.157344 43 H 7.687289 1.079842 9.870387 2.952234 8.541918 44 H 3.143247 8.543545 6.314241 8.509148 1.081153 45 H 9.040831 2.737799 11.398049 2.167582 9.458938 46 H 7.373347 4.053388 8.911932 2.150086 7.029079 47 H 10.757142 5.080139 13.251013 3.414197 10.791283 48 H 9.418653 5.912398 11.202704 3.414756 8.755760 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101350 7.541877 8.419835 33 H 5.751448 4.969844 6.850355 6.206447 7.053712 34 H 7.111149 6.530311 8.327094 7.835519 8.654856 35 H 6.278476 4.732854 7.223823 5.923412 7.078353 36 H 7.726444 6.404368 8.791227 7.649921 8.764957 37 H 6.548059 5.585571 7.652552 6.843485 7.788469 38 H 6.978006 5.294893 7.828806 6.367320 7.569200 39 H 8.874045 7.086666 9.762548 8.163980 9.453065 40 H 11.187054 10.279569 12.426382 11.612950 12.629385 41 H 11.281851 9.556423 12.219915 10.639979 11.934478 42 H 9.202229 8.531764 10.309927 9.714338 10.550352 43 H 2.925389 4.330672 4.264608 5.333171 5.312875 44 H 9.625782 8.149250 10.322742 8.955497 10.020547 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370999 3.258471 0.000000 34 H 10.015317 2.626676 1.778357 0.000000 35 H 8.323590 3.063800 4.285345 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551943 1.775492 37 H 9.102876 2.479090 4.868258 4.902487 1.773788 38 H 8.734742 4.050846 2.617916 3.475170 3.509057 39 H 10.603451 4.332201 4.555523 4.593098 3.573698 40 H 13.989385 4.506357 6.160430 4.656749 6.460750 41 H 13.082477 5.818783 6.625669 6.125802 5.584101 42 H 11.816760 4.953044 3.588875 2.556543 6.884705 43 H 6.650395 5.160836 4.728045 5.461428 5.941635 44 H 10.988786 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864847 5.947506 7.128815 6.743562 46 H 4.604688 5.593549 4.493801 6.030755 3.873502 47 H 2.681454 8.978770 7.732671 9.162535 8.243663 48 H 2.681888 8.068777 6.699141 8.357994 6.136583 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958317 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381973 4.737899 43 H 6.825423 5.583467 6.725470 8.406026 9.388536 44 H 7.341775 8.396520 3.699606 4.735681 7.230590 45 H 8.036338 6.761521 7.502162 9.376744 11.223372 46 H 5.574400 4.970678 4.392914 6.073576 9.528901 47 H 9.776811 8.567562 8.855653 10.818038 13.326401 48 H 7.894950 7.254256 6.452407 8.137902 11.955067 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685632 0.000000 44 H 5.904996 4.173174 9.360455 0.000000 45 H 11.717495 9.243579 2.261377 10.099032 0.000000 46 H 8.541899 7.991296 4.803785 7.415946 4.302299 47 H 13.269028 11.115784 4.711870 11.241894 2.453859 48 H 10.584796 10.119107 6.354713 8.923431 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691313 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375626270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3080 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1351 327. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000583 -0.000002601 -0.000001906 2 9 0.000000372 -0.000002386 -0.000000516 3 9 -0.000000047 0.000000575 -0.000000092 4 8 -0.000000216 0.000001244 0.000000498 5 7 0.000000019 -0.000001174 0.000002611 6 7 0.000000111 -0.000000009 -0.000001178 7 7 -0.000000572 0.000000112 0.000003296 8 7 -0.000000377 -0.000001118 0.000004521 9 7 -0.000000418 0.000002903 -0.000000025 10 6 0.000000027 -0.000000047 0.000000202 11 6 0.000000217 -0.000000368 -0.000001455 12 6 0.000000057 -0.000001216 0.000001163 13 6 0.000000017 0.000000114 -0.000000076 14 6 0.000000203 0.000000862 -0.000002556 15 6 0.000000383 -0.000000976 -0.000001564 16 6 0.000000104 -0.000001069 -0.000000311 17 6 -0.000000309 0.000001423 0.000000272 18 6 0.000000227 -0.000000820 -0.000001299 19 6 0.000000110 -0.000000922 -0.000000393 20 6 -0.000000271 0.000001582 0.000000346 21 6 -0.000000174 -0.000001915 0.000003347 22 6 0.000000529 -0.000002297 -0.000001723 23 6 0.000000037 0.000000446 -0.000000108 24 6 0.000000111 -0.000000023 -0.000001119 25 6 -0.000000601 0.000000091 0.000004756 26 6 0.000000331 -0.000000684 -0.000001265 27 6 -0.000000141 0.000001439 -0.000000662 28 6 0.000000105 0.000000032 -0.000000960 29 6 -0.000000291 0.000002171 -0.000000335 30 6 -0.000000144 0.000001491 -0.000000515 31 6 -0.000000176 0.000002311 -0.000000337 32 1 0.000000425 -0.000001325 -0.000001854 33 1 0.000000001 -0.000001312 0.000001263 34 1 0.000000210 -0.000002350 0.000000815 35 1 0.000000030 0.000001816 -0.000002183 36 1 0.000000141 0.000001212 -0.000002569 37 1 0.000000361 0.000000580 -0.000003611 38 1 -0.000000359 0.000001307 0.000001584 39 1 -0.000000367 0.000002333 0.000000598 40 1 0.000000329 -0.000001848 -0.000000613 41 1 -0.000000413 0.000002636 0.000000524 42 1 -0.000000049 -0.000002973 0.000003210 43 1 0.000000643 -0.000003025 -0.000001923 44 1 -0.000000773 0.000000816 0.000005410 45 1 0.000000435 -0.000001816 -0.000001634 46 1 -0.000000186 0.000001940 -0.000000452 47 1 0.000000206 -0.000000468 -0.000001176 48 1 -0.000000439 0.000003307 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005410 RMS 0.000001477 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 0.000000036 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= 2.50D-11 DEPred=-2.66D-12 R=-9.40D+00 Trust test=-9.40D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.80010487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? 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=-8.935755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785100 2.573017 2 9 0 -3.575948 -1.125949 1.748583 3 9 0 -7.051385 -1.125028 -1.411090 4 8 0 -0.882147 0.266434 -1.285299 5 7 0 -2.115589 2.064144 0.705493 6 7 0 1.549895 -1.023392 0.242610 7 7 0 -1.794342 2.768364 -0.416006 8 7 0 -3.442146 3.817353 0.726047 9 7 0 8.661451 1.011318 -1.651985 10 6 0 -1.571929 -0.220249 -0.149366 11 6 0 -0.893979 -1.578998 0.258536 12 6 0 -1.436425 0.809748 1.008313 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817069 -2.549941 -0.934176 15 6 0 0.478253 -1.405638 0.870548 16 6 0 -3.986882 -0.904010 0.469163 17 6 0 -3.548263 -0.266490 -1.777162 18 6 0 2.663828 -0.995033 1.065036 19 6 0 -5.327199 -1.132320 0.191431 20 6 0 -4.886033 -0.481846 -2.108334 21 6 0 -3.098636 2.706286 1.366346 22 6 0 2.423532 -1.376952 2.363749 23 6 0 -5.753535 -0.911339 -1.112617 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620976 3.804829 -0.356650 26 6 0 5.141468 -0.594463 1.261478 27 6 0 4.024917 -0.131214 -0.833873 28 6 0 6.350353 -0.188781 0.714239 29 6 0 5.229242 0.276405 -1.392259 30 6 0 6.403531 0.251207 -0.620689 31 6 0 7.648659 0.670284 -1.189755 32 1 0 -1.535274 -2.019414 1.026517 33 1 0 -0.376973 1.023144 1.163580 34 1 0 -1.864329 0.423988 1.932567 35 1 0 -0.165981 -2.147815 -1.711260 36 1 0 -1.809391 -2.719938 -1.358766 37 1 0 -0.415366 -3.512147 -0.605489 38 1 0 -1.066905 1.224720 -1.353730 39 1 0 -2.850956 0.060742 -2.538580 40 1 0 -6.007421 -1.468679 0.964110 41 1 0 -5.253117 -0.322714 -3.115601 42 1 0 -3.519732 2.338880 2.291378 43 1 0 3.112716 -1.438321 3.192794 44 1 0 -2.623611 4.572572 -1.117870 45 1 0 5.124525 -0.935521 2.290759 46 1 0 3.116992 -0.112113 -1.424290 47 1 0 7.255037 -0.211823 1.311674 48 1 0 5.267166 0.615167 -2.421817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155652 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343476 8.759399 3.148490 4.814864 7 N 6.016606 4.798463 6.617038 2.801325 1.362676 8 N 7.243455 5.049725 6.482367 4.817482 2.198617 9 N 9.385264 12.879663 15.859232 9.579644 11.082001 10 C 3.912037 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743191 2.978671 6.412849 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103213 6.412841 2.838924 5.066009 15 C 1.767061 4.157609 7.872742 3.048637 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308919 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278469 10.026638 4.437265 5.686006 19 C 6.570216 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155527 4.698409 21 C 6.043808 3.880716 6.165821 4.230475 1.347388 22 C 1.724365 6.036157 10.202300 5.190740 5.932502 23 C 7.535932 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657026 11.188019 5.226914 6.624418 25 C 7.160305 5.445783 6.711472 4.050451 2.100844 26 C 4.724800 8.747176 12.493590 6.596299 7.748690 27 C 4.999352 8.088988 11.135767 4.943803 6.700378 28 C 6.102536 10.023952 13.601477 7.517609 8.760590 29 C 6.319481 9.453193 12.360347 6.112333 7.844942 30 C 6.795676 10.348913 13.548193 7.315945 8.810273 31 C 8.223335 11.741042 14.810922 8.540894 10.043672 32 H 2.778626 2.341796 6.096666 3.316048 4.137061 33 H 3.341913 3.897982 7.469360 2.612436 2.077573 34 H 3.490575 2.316418 6.362785 3.368110 2.063723 35 H 4.398456 4.964131 6.967423 2.554004 5.232807 36 H 4.789700 3.913712 5.479505 3.127874 5.219422 37 H 3.803959 4.607046 7.098174 3.867519 5.975321 38 H 5.274528 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342910 3.883090 40 H 6.964490 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950938 3.507539 6.178956 4.903519 2.135913 43 H 2.456338 6.849931 11.162565 6.238465 6.766765 44 H 8.093219 6.449546 7.221759 4.647962 3.142443 45 H 4.454132 8.719429 12.727623 7.093166 7.995643 46 H 4.932210 7.475991 10.218712 4.019420 6.054088 47 H 6.799630 10.878270 14.591816 8.554927 9.662097 48 H 7.142310 9.930981 12.481849 6.263173 8.147679 6 7 8 9 10 6 N 0.000000 7 N 5.098540 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674197 12.650136 0.000000 10 C 3.247224 3.008716 4.535007 10.416175 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444373 1.555466 13 C 4.697321 3.474568 4.468208 11.870329 1.542535 14 C 3.052489 5.432120 7.084476 10.150870 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542696 4.367733 4.759621 12.967193 2.584977 17 C 5.535665 3.760229 4.791147 12.277035 2.560811 18 C 1.384932 6.019296 7.781831 6.883250 4.474003 19 C 6.878146 5.297678 5.323392 14.271500 3.879442 20 C 6.873236 4.794412 5.348050 13.637159 3.858662 21 C 6.064826 2.209483 1.327574 12.258992 3.632193 22 C 2.321093 6.534612 8.004315 7.793689 4.859775 23 C 7.428948 5.449834 5.575279 14.552641 4.346410 24 C 2.463842 6.714882 8.607154 5.409099 5.579325 25 C 6.408354 1.327067 1.358938 11.695074 4.164700 26 C 3.757855 7.888474 9.665880 4.843251 6.870242 27 C 2.842628 6.515055 8.589619 4.844805 5.639252 28 C 4.895244 8.738319 10.580279 3.518583 7.969276 29 C 4.230824 7.516227 9.603047 3.519604 6.931621 30 C 5.091923 8.578059 10.557862 2.596063 8.003273 31 C 6.489617 9.704168 11.686757 1.164350 9.321732 32 H 3.335391 5.007076 6.147706 10.969636 2.149660 33 H 2.957924 2.747694 4.170650 9.466819 2.167435 34 H 4.075265 3.319156 3.931936 11.134901 2.198860 35 H 2.833049 5.338358 7.228897 9.375884 2.851616 36 H 4.089923 5.568705 7.053262 11.119657 2.787020 37 H 3.282594 6.432907 8.040893 10.195367 3.518846 38 H 3.801309 1.947133 4.085216 9.735267 1.947684 39 H 5.317692 3.599023 5.011927 11.585559 2.724556 40 H 7.604726 6.132478 5.880429 15.105302 4.740464 41 H 7.619022 5.367094 5.931107 14.054787 4.728656 42 H 6.418990 3.239036 2.154567 12.872208 4.037364 43 H 3.364248 7.402626 8.756322 7.762801 5.882146 44 H 7.112234 2.106055 2.154156 11.845693 5.001517 45 H 4.120754 8.301570 9.920987 5.643160 7.162983 46 H 2.462678 5.782300 7.942729 5.661711 4.860361 47 H 5.860904 9.682854 11.445827 3.501049 8.947069 48 H 4.858205 7.650126 9.798733 3.502963 7.255010 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511116 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859826 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205054 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638764 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591965 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730868 8.383479 6.644468 4.749358 27 C 5.242611 5.839976 7.099692 5.413421 4.136186 28 C 7.390583 7.856046 9.488039 7.724266 5.998894 29 C 6.607683 7.104810 8.370358 6.689989 5.524623 30 C 7.574717 8.026863 9.489833 7.751243 6.330706 31 C 8.951730 9.348246 10.790280 9.061110 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775408 39 H 3.787132 3.891318 2.134659 3.677836 4.985584 40 H 5.163070 5.107561 3.433475 5.631374 6.486655 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971679 6.450516 5.658980 43 H 4.968226 5.524533 7.246712 5.806100 3.512021 44 H 6.536661 4.482066 5.098841 7.350342 7.022418 45 H 6.384855 6.909175 8.651813 6.950474 4.881173 46 H 4.590375 5.244139 6.256777 4.654036 3.728596 47 H 8.329749 8.756549 10.470767 8.698823 6.895258 48 H 7.068123 7.532715 8.616767 7.017756 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349851 6.855402 4.591494 5.043052 22 C 6.701234 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850345 1.474339 9.307501 9.221416 25 C 4.972005 4.410596 7.279356 5.656808 5.155043 26 C 9.167898 9.211532 2.517488 10.536948 10.579182 27 C 8.153775 7.632899 2.490905 9.461265 9.008452 28 C 10.364847 10.207631 3.789930 11.727268 11.589184 29 C 9.476034 8.802697 3.773090 10.767127 10.168898 30 C 10.511089 10.032130 4.287209 11.839920 11.410727 31 C 11.858171 11.251384 5.718907 13.173076 12.621001 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650920 5.485967 5.770791 34 H 2.900062 4.132127 4.823944 4.176735 5.126413 35 H 4.571715 3.870860 4.128504 5.593714 5.021156 36 H 3.373483 3.036138 5.372132 4.159160 3.877710 37 H 4.551152 4.660703 4.313694 5.515864 5.606080 38 H 4.047307 2.925771 4.969517 5.108156 4.250591 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749004 4.831333 7.131290 4.441390 5.401920 43 H 7.622857 8.392991 2.219315 8.962923 9.643485 44 H 5.862605 4.970530 7.982501 6.447437 5.625541 45 H 9.291768 9.602751 2.749721 10.662290 10.943907 46 H 7.394410 6.676375 2.679861 8.657699 8.040711 47 H 11.294676 11.236333 4.664060 12.665501 12.616455 48 H 9.813413 8.882831 4.639856 11.050943 10.217101 21 22 23 24 25 21 C 0.000000 22 C 6.939883 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829237 2.544865 9.850675 0.000000 25 C 2.098493 7.726480 5.711975 7.948383 0.000000 26 C 8.877232 3.035534 11.155170 1.407115 9.067946 27 C 7.977303 3.786962 9.813481 1.406565 7.738738 28 C 9.904042 4.421827 12.262283 2.431996 9.878283 29 C 9.103174 4.971236 11.050354 2.432367 8.668805 30 C 10.013336 5.234325 12.222428 2.813037 9.702560 31 C 11.233133 6.642327 13.495416 4.244750 10.769625 32 H 4.989171 4.227658 4.857720 5.705385 6.083890 33 H 3.206482 3.878620 6.150667 4.666771 3.883867 34 H 2.655749 4.670659 5.116851 6.078348 4.152483 35 H 6.452474 4.889325 5.753955 4.937972 6.579966 36 H 6.207438 5.794684 4.346020 6.429293 6.650977 37 H 7.053863 4.629770 5.959650 5.384821 7.646226 38 H 3.704292 5.724639 5.156101 5.649559 3.172738 39 H 4.723208 7.343025 3.376873 7.483329 4.339573 40 H 5.104230 8.546834 2.165152 10.016718 6.404866 41 H 5.822755 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009639 5.209701 8.222030 3.157343 43 H 7.687299 1.079842 9.870394 2.952233 8.541920 44 H 3.143247 8.543545 6.314248 8.509131 1.081153 45 H 9.040889 2.737801 11.398058 2.167582 9.458989 46 H 7.373266 4.053386 8.911911 2.150086 7.028981 47 H 10.757179 5.080141 13.251017 3.414197 10.791313 48 H 9.418577 5.912396 11.202681 3.414756 8.755664 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751472 4.969809 6.850372 6.206415 7.053704 34 H 7.111174 6.530288 8.327113 7.835496 8.654853 35 H 6.278462 4.732876 7.223813 5.923431 7.078357 36 H 7.726433 6.404385 8.791219 7.649938 8.764961 37 H 6.548042 5.585605 7.652542 6.843518 7.788480 38 H 6.978011 5.294852 7.828806 6.367280 7.569181 39 H 8.874040 7.086642 9.762540 8.163955 9.453048 40 H 11.187064 10.279560 12.426390 11.612941 12.629383 41 H 11.281847 9.556404 12.219907 10.639958 11.934463 42 H 9.202259 8.531722 10.309947 9.714295 10.550339 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625799 8.149183 10.322749 8.955426 10.020513 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370989 3.258467 0.000000 34 H 10.015313 2.626674 1.778357 0.000000 35 H 8.323595 3.063800 4.285348 4.772424 0.000000 36 H 10.048725 2.501089 4.735473 4.551940 1.775492 37 H 9.102889 2.479090 4.868259 4.902487 1.773788 38 H 8.734721 4.050845 2.617917 3.475169 3.509058 39 H 10.603432 4.332203 4.555524 4.593096 3.573692 40 H 13.989382 4.506362 6.160431 4.656749 6.460747 41 H 13.082459 5.818787 6.625670 6.125801 5.584095 42 H 11.816744 4.953047 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728050 5.461442 5.941631 44 H 10.988746 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864842 5.947553 7.128860 6.743535 46 H 4.604688 5.593553 4.493737 6.030709 3.873545 47 H 2.681454 8.978768 7.732701 9.162565 8.243646 48 H 2.681888 8.068781 6.699092 8.357956 6.136615 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195153 4.736505 2.437529 0.000000 40 H 4.958312 6.157148 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381975 4.737905 43 H 6.825422 5.583464 6.725467 8.406023 9.388549 44 H 7.341777 8.396521 3.699605 4.735685 7.230596 45 H 8.036315 6.761482 7.502183 9.376745 11.223390 46 H 5.574432 4.970737 4.392847 6.073543 9.528885 47 H 9.776796 8.567540 8.855663 10.818033 13.326413 48 H 7.894977 7.254305 6.452351 8.137870 11.955050 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360455 0.000000 45 H 11.717496 9.243640 2.261382 10.099082 0.000000 46 H 8.541874 7.991224 4.803781 7.415841 4.302299 47 H 13.269023 11.115824 4.711871 11.241922 2.453860 48 H 10.584768 10.119040 6.354709 8.923324 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376421029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1457 732. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000601 -0.000002837 -0.000001923 2 9 0.000000433 -0.000002345 -0.000000701 3 9 -0.000000064 0.000000564 -0.000000111 4 8 -0.000000253 0.000001257 0.000000523 5 7 -0.000000439 -0.000001040 0.000002690 6 7 0.000000258 -0.000000194 -0.000001235 7 7 -0.000000191 0.000000387 0.000003365 8 7 -0.000000374 -0.000001447 0.000004845 9 7 -0.000000420 0.000002894 -0.000000048 10 6 -0.000000013 -0.000000086 -0.000000064 11 6 0.000000254 -0.000000471 -0.000001467 12 6 -0.000000022 -0.000001437 0.000001175 13 6 -0.000000036 0.000000085 0.000000231 14 6 0.000000177 0.000000917 -0.000002466 15 6 0.000000204 -0.000000690 -0.000001421 16 6 0.000000253 -0.000001017 -0.000000295 17 6 -0.000000149 0.000001436 0.000000344 18 6 0.000000330 -0.000000779 -0.000001476 19 6 0.000000230 -0.000000929 -0.000000337 20 6 -0.000000215 0.000001639 0.000000200 21 6 -0.000000213 -0.000001729 0.000003576 22 6 0.000000497 -0.000002110 -0.000001772 23 6 -0.000000174 0.000000383 0.000000027 24 6 0.000000152 -0.000000035 -0.000001039 25 6 -0.000000669 -0.000000038 0.000004380 26 6 0.000000041 -0.000000708 -0.000001310 27 6 -0.000000118 0.000001346 -0.000000448 28 6 0.000000125 0.000000024 -0.000000859 29 6 -0.000000412 0.000002178 -0.000000491 30 6 -0.000000235 0.000001472 -0.000000520 31 6 0.000000033 0.000002378 -0.000000372 32 1 0.000000368 -0.000001321 -0.000001856 33 1 0.000000047 -0.000001314 0.000001238 34 1 0.000000204 -0.000002318 0.000000842 35 1 0.000000036 0.000001790 -0.000002203 36 1 0.000000174 0.000001198 -0.000002567 37 1 0.000000382 0.000000583 -0.000003632 38 1 -0.000000380 0.000001303 0.000001542 39 1 -0.000000399 0.000002350 0.000000535 40 1 0.000000318 -0.000001844 -0.000000633 41 1 -0.000000407 0.000002649 0.000000478 42 1 0.000000087 -0.000002929 0.000003014 43 1 0.000000623 -0.000003050 -0.000001839 44 1 -0.000000767 0.000000842 0.000005389 45 1 0.000000467 -0.000001759 -0.000001654 46 1 -0.000000186 0.000001916 -0.000000488 47 1 0.000000245 -0.000000438 -0.000001154 48 1 -0.000000402 0.000003275 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001478 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 0.000000059 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= 2.27D-12 DEPred=-8.94D-12 R=-2.54D-01 Trust test=-2.54D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.45600815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 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-3.13828 D102 0.00816 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14140 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00001 0.00001 -0.00391 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.943696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761281 -1.785099 2.572999 2 9 0 -3.575934 -1.125968 1.748576 3 9 0 -7.051389 -1.125024 -1.411078 4 8 0 -0.882155 0.266457 -1.285304 5 7 0 -2.115596 2.064141 0.705515 6 7 0 1.549899 -1.023391 0.242596 7 7 0 -1.794356 2.768377 -0.415977 8 7 0 -3.442170 3.817337 0.726090 9 7 0 8.661475 1.011272 -1.651981 10 6 0 -1.571931 -0.220240 -0.149373 11 6 0 -0.893975 -1.578993 0.258512 12 6 0 -1.436425 0.809744 1.008317 13 6 0 -3.058005 -0.467612 -0.480735 14 6 0 -0.817060 -2.549919 -0.934212 15 6 0 0.478254 -1.405634 0.870529 16 6 0 -3.986877 -0.904016 0.469160 17 6 0 -3.548272 -0.266469 -1.777159 18 6 0 2.663828 -0.995029 1.065028 19 6 0 -5.327194 -1.132327 0.191433 20 6 0 -4.886043 -0.481826 -2.108327 21 6 0 -3.098646 2.706267 1.366377 22 6 0 2.423525 -1.376947 2.363740 23 6 0 -5.753538 -0.911333 -1.112610 24 6 0 3.958288 -0.571922 0.500201 25 6 0 -2.621001 3.804832 -0.356610 26 6 0 5.141450 -0.594366 1.261513 27 6 0 4.024948 -0.131320 -0.833910 28 6 0 6.350340 -0.188696 0.714275 29 6 0 5.229278 0.276287 -1.392294 30 6 0 6.403545 0.251184 -0.620688 31 6 0 7.648678 0.670249 -1.189752 32 1 0 -1.535271 -2.019421 1.026486 33 1 0 -0.376973 1.023143 1.163579 34 1 0 -1.864321 0.423973 1.932569 35 1 0 -0.165974 -2.147782 -1.711291 36 1 0 -1.809381 -2.719916 -1.358804 37 1 0 -0.415352 -3.512128 -0.605536 38 1 0 -1.066919 1.224743 -1.353725 39 1 0 -2.850972 0.060775 -2.538578 40 1 0 -6.007411 -1.468698 0.964112 41 1 0 -5.253133 -0.322684 -3.115590 42 1 0 -3.519736 2.338848 2.291406 43 1 0 3.112705 -1.438323 3.192788 44 1 0 -2.623646 4.572583 -1.117821 45 1 0 5.124487 -0.935331 2.290823 46 1 0 3.117040 -0.112292 -1.424354 47 1 0 7.255007 -0.211661 1.311739 48 1 0 5.267222 0.614965 -2.421879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463806 0.000000 3 F 8.794680 4.697042 0.000000 4 O 4.668648 4.289489 6.325464 0.000000 5 N 5.155635 3.660240 6.246023 2.952355 0.000000 6 N 2.575441 5.343469 8.759403 3.148504 4.814874 7 N 6.016594 4.798461 6.617038 2.801328 1.362676 8 N 7.243436 5.049716 6.482352 4.817481 2.198617 9 N 9.385266 12.879664 15.859253 9.579670 11.082038 10 C 3.912029 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101358 6.395887 2.406074 3.868410 12 C 3.743175 2.978668 6.412849 2.421378 1.458244 13 C 5.064387 2.381493 4.152692 2.433210 2.950441 14 C 3.921306 4.103215 6.412846 2.838923 5.066010 15 C 1.767061 4.157598 7.872738 3.048642 4.335277 16 C 5.267585 1.361999 3.602135 3.753325 3.516748 17 C 6.308912 3.629092 3.625322 2.762990 3.694317 18 C 2.553013 6.278456 10.026637 4.437275 5.686006 19 C 6.570198 2.343426 2.353921 4.888326 4.560269 20 C 7.450209 4.123954 2.364019 4.155528 4.698407 21 C 6.043786 3.880709 6.165811 4.230475 1.347388 22 C 1.724365 6.036135 10.202290 5.190743 5.932488 23 C 7.535918 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657016 11.188025 5.226930 6.624428 25 C 7.160292 5.445777 6.711462 4.050451 2.100844 26 C 4.724799 8.747149 12.493585 6.596295 7.748646 27 C 4.999353 8.089002 11.135790 4.943849 6.700459 28 C 6.102536 10.023930 13.601478 7.517611 8.760561 29 C 6.319482 9.453207 12.360373 6.112377 7.845023 30 C 6.795677 10.348911 13.548208 7.315967 8.810300 31 C 8.223337 11.741042 14.810941 8.540919 10.043705 32 H 2.778626 2.341789 6.096657 3.316047 4.137062 33 H 3.341903 3.897980 7.469359 2.612434 2.077573 34 H 3.490550 2.316418 6.362787 3.368110 2.063723 35 H 4.398464 4.964132 6.967432 2.554003 5.232807 36 H 4.789704 3.913718 5.479514 3.127871 5.219424 37 H 3.803969 4.607047 7.098180 3.867518 5.975321 38 H 5.274526 4.630903 6.429509 0.978330 2.458614 39 H 6.525630 4.507063 4.507869 2.342913 3.883091 40 H 6.964468 2.577776 2.617161 5.859939 5.262514 41 H 8.406657 5.207530 2.604388 4.775195 5.490165 42 H 5.950912 3.507530 6.178945 4.903518 2.135913 43 H 2.456336 6.849906 11.162552 6.238469 6.766751 44 H 8.093208 6.449540 7.221747 4.647963 3.142443 45 H 4.454132 8.719386 12.727608 7.093146 7.995551 46 H 4.932212 7.476023 10.218746 4.019496 6.054229 47 H 6.799629 10.878238 14.591811 8.554919 9.662038 48 H 7.142312 9.931009 12.481886 6.263234 8.147804 6 7 8 9 10 6 N 0.000000 7 N 5.098555 0.000000 8 N 6.970450 2.262725 0.000000 9 N 7.635692 10.674246 12.650195 0.000000 10 C 3.247232 3.008718 4.535004 10.416191 0.000000 11 C 2.506286 4.490573 5.986009 10.082960 1.572324 12 C 3.586760 2.448054 3.626055 10.444394 1.555467 13 C 4.697327 3.474569 4.468199 11.870346 1.542534 14 C 3.052484 5.432122 7.084473 10.150857 2.571615 15 C 1.299551 4.923639 6.532229 8.897730 2.578491 16 C 5.542695 4.367732 4.759610 12.967204 2.584976 17 C 5.535675 3.760230 4.791136 12.277061 2.560811 18 C 1.384932 6.019303 7.781835 6.883251 4.474005 19 C 6.878147 5.297678 5.323378 14.271512 3.879441 20 C 6.873244 4.794413 5.348036 13.637186 3.858661 21 C 6.064834 2.209483 1.327574 12.259035 3.632191 22 C 2.321093 6.534604 8.004302 7.793691 4.859771 23 C 7.428953 5.449834 5.575264 14.552661 4.346410 24 C 2.463842 6.714900 8.607171 5.409100 5.579332 25 C 6.408370 1.327067 1.358938 11.695137 4.164697 26 C 3.757857 7.888436 9.665833 4.843252 6.870229 27 C 2.842626 6.515152 8.589723 4.844806 5.639286 28 C 4.895246 8.738297 10.580250 3.518584 7.969270 29 C 4.230822 7.516325 9.603155 3.519605 6.931654 30 C 5.091923 8.578097 10.557905 2.596064 8.003286 31 C 6.489618 9.704213 11.686809 1.164350 9.321748 32 H 3.335391 5.007078 6.147702 10.969636 2.149660 33 H 2.957930 2.747692 4.170653 9.466840 2.167434 34 H 4.075263 3.319155 3.931936 11.134913 2.198861 35 H 2.833046 5.338360 7.228895 9.375873 2.851616 36 H 4.089920 5.568708 7.053259 11.119647 2.787021 37 H 3.282583 6.432910 8.040890 10.195341 3.518847 38 H 3.801327 1.947137 4.085216 9.735305 1.947685 39 H 5.317707 3.599025 5.011919 11.585591 2.724558 40 H 7.604724 6.132478 5.880415 15.105310 4.740462 41 H 7.619032 5.367095 5.931093 14.054818 4.728656 42 H 6.418994 3.239035 2.154567 12.872244 4.037361 43 H 3.364248 7.402618 8.756309 7.762805 5.882141 44 H 7.112253 2.106055 2.154156 11.845767 5.001515 45 H 4.120760 8.301482 9.920879 5.643160 7.162955 46 H 2.462672 5.782464 7.942898 5.661711 4.860419 47 H 5.860907 9.682799 11.445759 3.501050 8.947052 48 H 4.858202 7.650275 9.798898 3.502963 7.255057 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172697 3.119691 1.398411 3.837472 4.511110 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480234 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859831 5.851419 20 C 4.768890 4.825089 2.447648 4.712980 6.205054 21 C 4.944835 2.547153 3.672464 6.174613 5.472460 22 C 3.934287 4.638750 6.242203 4.770088 2.452464 23 C 5.093241 5.108611 2.803936 5.204384 6.558385 24 C 4.961558 5.591968 7.085300 5.364136 3.597618 25 C 5.687404 3.498113 4.296529 6.631040 6.185484 26 C 6.196923 6.730830 8.383469 6.644489 4.749360 27 C 5.242608 5.840033 7.099721 5.413383 4.136185 28 C 7.390585 7.856020 9.488035 7.724281 5.998896 29 C 6.607681 7.104864 8.370387 6.689954 5.524622 30 C 7.574717 8.026878 9.489846 7.751233 6.330707 31 C 8.951730 9.348265 10.790296 9.061098 7.743967 32 H 1.093170 2.830949 2.645476 2.154435 2.110767 33 H 2.803132 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836168 4.261364 3.156430 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787134 3.891319 2.134660 3.677841 4.985590 40 H 5.163067 5.107560 3.433475 5.631378 6.486647 41 H 5.653772 5.732038 3.432499 5.421968 7.064752 42 H 5.135830 2.885249 3.971672 6.450513 5.658972 43 H 4.968224 5.524519 7.246704 5.806103 3.512021 44 H 6.536661 4.482065 5.098835 7.350340 7.022421 45 H 6.384863 6.909101 8.651790 6.950519 4.881178 46 H 4.590369 5.244243 6.256824 4.653967 3.728594 47 H 8.329753 8.756502 10.470754 8.698851 6.895260 48 H 7.068118 7.532799 8.616810 7.017702 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677965 6.870155 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205737 2.430363 0.000000 21 C 3.824670 4.349845 6.855401 4.591484 5.043044 22 C 6.701220 7.351365 1.374866 8.053099 8.615707 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850358 1.474339 9.307501 9.221427 25 C 4.971998 4.410588 7.279364 5.656799 5.155033 26 C 9.167882 9.211532 2.517488 10.536935 10.579183 27 C 8.153796 7.632932 2.490904 9.461285 9.008482 28 C 10.364836 10.207636 3.789931 11.727260 11.589190 29 C 9.476056 8.802732 3.773090 10.767149 10.168931 30 C 10.511095 10.032151 4.287210 11.839928 11.410748 31 C 11.858180 11.251408 5.718908 13.173087 12.621026 32 H 2.750475 3.871103 4.322418 3.982830 4.839310 33 H 4.150611 4.513112 3.650918 5.485965 5.770790 34 H 2.900063 4.132129 4.823933 4.176736 5.126414 35 H 4.571720 3.870868 4.128507 5.593720 5.021166 36 H 3.373490 3.036144 5.372132 4.159169 3.877716 37 H 4.551155 4.660707 4.313691 5.515868 5.606085 38 H 4.047305 2.925769 4.969530 5.108155 4.250590 39 H 3.356723 1.083086 6.671860 3.874033 2.149662 40 H 2.155551 3.873924 8.684753 1.082992 3.416323 41 H 3.846009 2.168203 8.978190 3.405497 1.083817 42 H 3.748995 4.831326 7.131284 4.441379 5.401911 43 H 7.622841 8.392988 2.219316 8.962905 9.643479 44 H 5.862597 4.970522 7.982513 6.447428 5.625530 45 H 9.291737 9.602740 2.749723 10.662265 10.943898 46 H 7.394448 6.676424 2.679860 8.657733 8.040753 47 H 11.294656 11.236331 4.664060 12.665485 12.616455 48 H 9.813448 8.882879 4.639856 11.050977 10.217146 21 22 23 24 25 21 C 0.000000 22 C 6.939867 0.000000 23 C 5.126487 8.897538 0.000000 24 C 7.829247 2.544865 9.850681 0.000000 25 C 2.098493 7.726473 5.711965 7.948405 0.000000 26 C 8.877183 3.035532 11.155165 1.407115 9.067906 27 C 7.977390 3.786964 9.813505 1.406565 7.738847 28 C 9.904009 4.421827 12.262283 2.431996 9.878261 29 C 9.103263 4.971239 11.050381 2.432367 8.668919 30 C 10.013366 5.234327 12.222443 2.813037 9.702607 31 C 11.233172 6.642329 13.495435 4.244751 10.769682 32 H 4.989168 4.227657 4.857712 5.705385 6.083887 33 H 3.206484 3.878609 6.150666 4.666775 3.883868 34 H 2.655749 4.670636 5.116852 6.078343 4.152483 35 H 6.452473 4.889332 5.753964 4.937972 6.579965 36 H 6.207438 5.794687 4.346028 6.429291 6.650975 37 H 7.053861 4.629776 5.959655 5.384811 7.646225 38 H 3.704293 5.724642 5.156099 5.649579 3.172739 39 H 4.723203 7.343029 3.376873 7.483348 4.339567 40 H 5.104220 8.546816 2.165152 10.016715 6.404857 41 H 5.822747 9.490290 2.146821 9.898805 5.619295 42 H 1.080736 7.009616 5.209690 8.222034 3.157344 43 H 7.687282 1.079842 9.870383 2.952234 8.541914 44 H 3.143247 8.543542 6.314237 8.509158 1.081153 45 H 9.040783 2.737797 11.398042 2.167583 9.458892 46 H 7.373413 4.053390 8.911948 2.150086 7.029158 47 H 10.757111 5.080139 13.251010 3.414197 10.791253 48 H 9.418715 5.912399 11.202720 3.414756 8.755836 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831151 6.159710 8.101351 7.541875 8.419835 33 H 5.751427 4.969874 6.850341 6.206474 7.053719 34 H 7.111129 6.530332 8.327080 7.835538 8.654859 35 H 6.278488 4.732836 7.223831 5.923395 7.078349 36 H 7.726453 6.404353 8.791233 7.649906 8.764953 37 H 6.548073 5.585542 7.652562 6.843458 7.788460 38 H 6.977999 5.294924 7.828803 6.367350 7.569213 39 H 8.874047 7.086682 9.762552 8.163997 9.453076 40 H 11.187046 10.279576 12.426377 11.612958 12.629387 41 H 11.281853 9.556436 12.219919 10.639993 11.934488 42 H 9.202205 8.531798 10.309909 9.714373 10.550362 43 H 2.925388 4.330674 4.264608 5.333174 5.312877 44 H 9.625762 8.149301 10.322731 8.955551 10.020569 45 H 1.084447 3.408720 2.132061 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371008 3.258473 0.000000 34 H 10.015322 2.626678 1.778357 0.000000 35 H 8.323586 3.063800 4.285343 4.772423 0.000000 36 H 10.048715 2.501088 4.735473 4.551945 1.775492 37 H 9.102866 2.479091 4.868257 4.902487 1.773788 38 H 8.734757 4.050846 2.617916 3.475171 3.509056 39 H 10.603463 4.332201 4.555523 4.593099 3.573701 40 H 13.989388 4.506354 6.160430 4.656749 6.460752 41 H 13.082488 5.818780 6.625668 6.125803 5.584105 42 H 11.816774 4.953043 3.588877 2.556543 6.884704 43 H 6.650397 5.160836 4.728040 5.461418 5.941638 44 H 10.988813 7.016917 4.780256 5.205038 7.180227 45 H 4.589535 6.864850 5.947466 7.128778 6.743584 46 H 4.604688 5.593546 4.493855 6.030793 3.873465 47 H 2.681454 8.978772 7.732645 9.162510 8.243678 48 H 2.681888 8.068774 6.699183 8.358026 6.136556 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195156 4.736510 2.437528 0.000000 40 H 4.958321 6.157152 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468419 7.229343 4.532607 5.381971 4.737894 43 H 6.825424 5.583469 6.725471 8.406027 9.388527 44 H 7.341774 8.396520 3.699606 4.735677 7.230587 45 H 8.036358 6.761553 7.502143 9.376741 11.223359 46 H 5.574372 4.970628 4.392967 6.073599 9.528915 47 H 9.776823 8.567581 8.855642 10.818039 13.326392 48 H 7.894927 7.254216 6.452451 8.137925 11.955080 41 42 43 44 45 41 H 0.000000 42 H 6.270886 0.000000 43 H 10.536961 7.685622 0.000000 44 H 5.904991 4.173174 9.360452 0.000000 45 H 11.717493 9.243530 2.261373 10.098987 0.000000 46 H 8.541917 7.991355 4.803788 7.416029 4.302299 47 H 13.269029 11.115752 4.711869 11.241865 2.453858 48 H 10.584814 10.119163 6.354716 8.923514 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691317 0.0621619 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374628607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2459. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2576 2054. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2459. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1351 327. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000002398 -0.000001895 2 9 0.000000315 -0.000002407 -0.000000446 3 9 -0.000000076 0.000000574 -0.000000090 4 8 -0.000000186 0.000001249 0.000000467 5 7 0.000000219 -0.000001046 0.000002552 6 7 0.000000027 0.000000153 -0.000001160 7 7 -0.000000818 -0.000000161 0.000003179 8 7 -0.000000438 -0.000000946 0.000004424 9 7 -0.000000433 0.000002902 0.000000002 10 6 0.000000022 -0.000000022 0.000000373 11 6 0.000000179 -0.000000300 -0.000001460 12 6 0.000000114 -0.000001043 0.000001175 13 6 0.000000006 0.000000127 -0.000000307 14 6 0.000000217 0.000000809 -0.000002635 15 6 0.000000494 -0.000001233 -0.000001623 16 6 0.000000047 -0.000001101 -0.000000288 17 6 -0.000000365 0.000001411 0.000000276 18 6 0.000000164 -0.000000838 -0.000001163 19 6 0.000000064 -0.000000920 -0.000000385 20 6 -0.000000305 0.000001553 0.000000415 21 6 -0.000000138 -0.000002185 0.000003266 22 6 0.000000545 -0.000002460 -0.000001679 23 6 0.000000177 0.000000489 -0.000000198 24 6 0.000000126 -0.000000005 -0.000001146 25 6 -0.000000431 0.000000150 0.000004971 26 6 0.000000511 -0.000000663 -0.000001245 27 6 -0.000000131 0.000001500 -0.000000814 28 6 0.000000071 0.000000047 -0.000001044 29 6 -0.000000154 0.000002171 -0.000000225 30 6 -0.000000126 0.000001497 -0.000000515 31 6 -0.000000329 0.000002263 -0.000000319 32 1 0.000000472 -0.000001320 -0.000001854 33 1 -0.000000026 -0.000001310 0.000001286 34 1 0.000000217 -0.000002382 0.000000786 35 1 0.000000022 0.000001834 -0.000002162 36 1 0.000000124 0.000001227 -0.000002564 37 1 0.000000341 0.000000586 -0.000003593 38 1 -0.000000338 0.000001302 0.000001628 39 1 -0.000000347 0.000002318 0.000000640 40 1 0.000000331 -0.000001853 -0.000000599 41 1 -0.000000426 0.000002630 0.000000543 42 1 -0.000000124 -0.000002967 0.000003279 43 1 0.000000654 -0.000003011 -0.000001988 44 1 -0.000000780 0.000000836 0.000005389 45 1 0.000000413 -0.000001845 -0.000001626 46 1 -0.000000197 0.000001950 -0.000000443 47 1 0.000000189 -0.000000481 -0.000001186 48 1 -0.000000459 0.000003316 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000084 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= -3.18D-11 DEPred=-2.94D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.11242964D-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: 0.44297 0.55703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 -0.00000 0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 -0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 -0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 -0.00000 0.00000 2.27564 A6 1.96313 0.00000 -0.00000 0.00000 -0.00000 1.96313 A7 1.79258 0.00000 -0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 -0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 -0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 -0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 -0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 -0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 -0.00000 -0.00000 1.91817 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 -0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 -0.00000 0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 -0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 -0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 -0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 -0.00000 0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 0.00000 2.04650 A49 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 -0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 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3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.386267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785100 2.573010 2 9 0 -3.575943 -1.125958 1.748579 3 9 0 -7.051386 -1.125026 -1.411087 4 8 0 -0.882150 0.266444 -1.285300 5 7 0 -2.115592 2.064143 0.705503 6 7 0 1.549896 -1.023392 0.242605 7 7 0 -1.794348 2.768369 -0.415993 8 7 0 -3.442156 3.817347 0.726067 9 7 0 8.661461 1.011299 -1.651984 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578996 0.258526 12 6 0 -1.436426 0.809746 1.008316 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549932 -0.934191 15 6 0 0.478254 -1.405636 0.870540 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548266 -0.266481 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886036 -0.481837 -2.108332 21 6 0 -3.098640 2.706278 1.366360 22 6 0 2.423530 -1.376950 2.363745 23 6 0 -5.753536 -0.911336 -1.112616 24 6 0 3.958285 -0.571921 0.500202 25 6 0 -2.620986 3.804831 -0.356632 26 6 0 5.141460 -0.594420 1.261493 27 6 0 4.024930 -0.131261 -0.833890 28 6 0 6.350347 -0.188743 0.714254 29 6 0 5.229257 0.276353 -1.392275 30 6 0 6.403537 0.251197 -0.620689 31 6 0 7.648667 0.670270 -1.189755 32 1 0 -1.535273 -2.019417 1.026504 33 1 0 -0.376974 1.023143 1.163581 34 1 0 -1.864327 0.423981 1.932568 35 1 0 -0.165978 -2.147801 -1.711272 36 1 0 -1.809387 -2.719928 -1.358781 37 1 0 -0.415361 -3.512139 -0.605508 38 1 0 -1.066911 1.224730 -1.353726 39 1 0 -2.850962 0.060757 -2.538579 40 1 0 -6.007417 -1.468688 0.964109 41 1 0 -5.253123 -0.322701 -3.115597 42 1 0 -3.519734 2.338867 2.291390 43 1 0 3.112712 -1.438322 3.192792 44 1 0 -2.623625 4.572577 -1.117848 45 1 0 5.124508 -0.935436 2.290787 46 1 0 3.117013 -0.112193 -1.424318 47 1 0 7.255024 -0.211750 1.311702 48 1 0 5.267190 0.615077 -2.421845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668648 4.289490 6.325463 0.000000 5 N 5.155645 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016601 4.798462 6.617038 2.801326 1.362676 8 N 7.243447 5.049722 6.482362 4.817482 2.198617 9 N 9.385265 12.879664 15.859240 9.579654 11.082017 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743184 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043799 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190741 5.932496 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188021 5.226920 6.624422 25 C 7.160299 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747165 12.493588 6.596296 7.748670 27 C 4.999353 8.088995 11.135776 4.943822 6.700414 28 C 6.102536 10.023943 13.601477 7.517608 8.760577 29 C 6.319481 9.453200 12.360357 6.112351 7.844978 30 C 6.795677 10.348913 13.548198 7.315953 8.810285 31 C 8.223336 11.741043 14.810929 8.540904 10.043686 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341908 3.897982 7.469359 2.612435 2.077573 34 H 3.490565 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803964 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630904 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950927 3.507537 6.178953 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238466 6.766760 44 H 8.093214 6.449544 7.221755 4.647962 3.142443 45 H 4.454132 8.719412 12.727617 7.093156 7.995602 46 H 4.932211 7.476006 10.218726 4.019452 6.054150 47 H 6.799630 10.878257 14.591814 8.554922 9.662071 48 H 7.142311 9.930994 12.481864 6.263199 8.147734 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674217 12.650161 0.000000 10 C 3.247227 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586757 2.448054 3.626056 10.444383 1.555467 13 C 4.697324 3.474568 4.468205 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367733 4.759618 12.967198 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323387 14.271505 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064830 2.209483 1.327574 12.259011 3.632192 22 C 2.321093 6.534608 8.004310 7.793690 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714890 8.607161 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695100 4.164699 26 C 3.757856 7.888456 9.665859 4.843252 6.870236 27 C 2.842627 6.515097 8.589664 4.844806 5.639266 28 C 4.895245 8.738308 10.580265 3.518584 7.969273 29 C 4.230823 7.516269 9.603094 3.519605 6.931635 30 C 5.091923 8.578075 10.557880 2.596063 8.003278 31 C 6.489618 9.704187 11.686779 1.164350 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170651 9.466829 2.167435 34 H 4.075265 3.319155 3.931936 11.134908 2.198860 35 H 2.833047 5.338358 7.228897 9.375879 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282590 6.432908 8.040892 10.195356 3.518846 38 H 3.801316 1.947134 4.085216 9.735282 1.947685 39 H 5.317698 3.599023 5.011924 11.585571 2.724557 40 H 7.604725 6.132478 5.880424 15.105306 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418992 3.239036 2.154567 12.872224 4.037363 43 H 3.364248 7.402622 8.756317 7.762803 5.882144 44 H 7.112242 2.106055 2.154156 11.845723 5.001516 45 H 4.120757 8.301530 9.920939 5.643160 7.162970 46 H 2.462676 5.782372 7.942804 5.661711 4.860386 47 H 5.860905 9.682829 11.445796 3.501050 8.947061 48 H 4.858204 7.650191 9.798805 3.502963 7.255031 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196922 6.730852 8.383474 6.644477 4.749359 27 C 5.242610 5.840002 7.099705 5.413404 4.136185 28 C 7.390584 7.856035 9.488037 7.724273 5.998895 29 C 6.607682 7.104834 8.370370 6.689973 5.524623 30 C 7.574717 8.026870 9.489838 7.751239 6.330706 31 C 8.951730 9.348255 10.790287 9.061105 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384859 6.909142 8.651802 6.950495 4.881175 46 H 4.590373 5.244186 6.256797 4.654006 3.728595 47 H 8.329751 8.756529 10.470761 8.698836 6.895259 48 H 7.068121 7.532753 8.616786 7.017732 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591491 5.043049 22 C 6.701229 7.351366 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410593 7.279359 5.656805 5.155039 26 C 9.167892 9.211531 2.517488 10.536943 10.579182 27 C 8.153784 7.632912 2.490905 9.461273 9.008464 28 C 10.364842 10.207632 3.789930 11.727265 11.589185 29 C 9.476043 8.802711 3.773090 10.767136 10.168911 30 C 10.511092 10.032138 4.287210 11.839923 11.410735 31 C 11.858175 11.251393 5.718908 13.173081 12.621011 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925770 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441386 5.401917 43 H 7.622851 8.392990 2.219315 8.962917 9.643482 44 H 5.862602 4.970527 7.982505 6.447434 5.625537 45 H 9.291755 9.602745 2.749722 10.662280 10.943903 46 H 7.394427 6.676395 2.679860 8.657713 8.040728 47 H 11.294667 11.236331 4.664060 12.665494 12.616454 48 H 9.813428 8.882851 4.639856 11.050958 10.217119 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711971 7.948392 0.000000 26 C 8.877210 3.035533 11.155168 1.407115 9.067927 27 C 7.977342 3.786963 9.813491 1.406565 7.738785 28 C 9.904027 4.421827 12.262283 2.431996 9.878272 29 C 9.103213 4.971237 11.050365 2.432367 8.668854 30 C 10.013349 5.234326 12.222434 2.813037 9.702579 31 C 11.233150 6.642328 13.495423 4.244750 10.769648 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666773 3.883867 34 H 2.655749 4.670651 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959651 5.384817 7.646226 38 H 3.704292 5.724640 5.156100 5.649566 3.172738 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104227 8.546828 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009630 5.209697 8.222032 3.157343 43 H 7.687292 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543543 6.314244 8.509142 1.081153 45 H 9.040842 2.737799 11.398051 2.167582 9.458945 46 H 7.373331 4.053388 8.911926 2.150086 7.029058 47 H 10.757148 5.080140 13.251013 3.414197 10.791285 48 H 9.418638 5.912398 11.202697 3.414756 8.755738 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751453 4.969839 6.850359 6.206442 7.053711 34 H 7.111155 6.530309 8.327100 7.835516 8.654857 35 H 6.278474 4.732858 7.223821 5.923415 7.078354 36 H 7.726442 6.404371 8.791225 7.649924 8.764958 37 H 6.548056 5.585578 7.652551 6.843492 7.788472 38 H 6.978004 5.294883 7.828804 6.367310 7.569194 39 H 8.874041 7.086658 9.762544 8.163971 9.453058 40 H 11.187057 10.279567 12.426385 11.612948 12.629385 41 H 11.281848 9.556417 12.219911 10.639971 11.934472 42 H 9.202236 8.531756 10.309931 9.714330 10.550350 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625781 8.149233 10.322739 8.955479 10.020536 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258469 0.000000 34 H 10.015318 2.626675 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102880 2.479090 4.868258 4.902487 1.773788 38 H 8.734735 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332202 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160431 4.656749 6.460748 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816757 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728046 5.461433 5.941634 44 H 10.988773 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947515 7.128825 6.743557 46 H 4.604688 5.593550 4.493791 6.030748 3.873509 47 H 2.681454 8.978770 7.732677 9.162542 8.243660 48 H 2.681888 8.068778 6.699133 8.357988 6.136589 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381974 4.737902 43 H 6.825423 5.583466 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699605 4.735682 7.230593 45 H 8.036334 6.761514 7.502164 9.376742 11.223377 46 H 5.574406 4.970689 4.392899 6.073566 9.528898 47 H 9.776808 8.567559 8.855652 10.818034 13.326404 48 H 7.894955 7.254266 6.452394 8.137892 11.955063 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904998 4.173174 9.360453 0.000000 45 H 11.717494 9.243592 2.261378 10.099038 0.000000 46 H 8.541891 7.991282 4.803784 7.415923 4.302299 47 H 13.269025 11.115792 4.711870 11.241895 2.453859 48 H 10.584786 10.119094 6.354712 8.923406 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375271080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3460 3165. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3395 2508. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000569 -0.000002681 -0.000001933 2 9 0.000000370 -0.000002353 -0.000000683 3 9 -0.000000093 0.000000565 -0.000000113 4 8 -0.000000223 0.000001258 0.000000506 5 7 -0.000000341 -0.000000953 0.000002722 6 7 0.000000170 -0.000000077 -0.000001217 7 7 -0.000000369 0.000000223 0.000003234 8 7 -0.000000446 -0.000001369 0.000004858 9 7 -0.000000356 0.000002914 -0.000000062 10 6 -0.000000023 -0.000000069 0.000000049 11 6 0.000000243 -0.000000427 -0.000001480 12 6 0.000000049 -0.000001329 0.000001185 13 6 -0.000000068 0.000000089 0.000000061 14 6 0.000000199 0.000000886 -0.000002536 15 6 0.000000297 -0.000000886 -0.000001459 16 6 0.000000229 -0.000001049 -0.000000233 17 6 -0.000000177 0.000001433 0.000000352 18 6 0.000000306 -0.000000778 -0.000001408 19 6 0.000000208 -0.000000925 -0.000000326 20 6 -0.000000243 0.000001619 0.000000234 21 6 -0.000000184 -0.000001894 0.000003474 22 6 0.000000499 -0.000002243 -0.000001713 23 6 -0.000000077 0.000000408 -0.000000034 24 6 0.000000173 -0.000000024 -0.000001059 25 6 -0.000000493 0.000000007 0.000004479 26 6 0.000000193 -0.000000688 -0.000001289 27 6 -0.000000104 0.000001401 -0.000000588 28 6 0.000000102 0.000000061 -0.000000994 29 6 -0.000000225 0.000002175 -0.000000358 30 6 -0.000000128 0.000001517 -0.000000587 31 6 -0.000000328 0.000002262 -0.000000242 32 1 0.000000401 -0.000001319 -0.000001848 33 1 0.000000032 -0.000001310 0.000001256 34 1 0.000000206 -0.000002342 0.000000820 35 1 0.000000021 0.000001800 -0.000002175 36 1 0.000000163 0.000001210 -0.000002561 37 1 0.000000366 0.000000589 -0.000003617 38 1 -0.000000365 0.000001295 0.000001577 39 1 -0.000000381 0.000002341 0.000000566 40 1 0.000000318 -0.000001848 -0.000000625 41 1 -0.000000421 0.000002643 0.000000492 42 1 0.000000039 -0.000002916 0.000003046 43 1 0.000000646 -0.000003035 -0.000001883 44 1 -0.000000779 0.000000860 0.000005377 45 1 0.000000446 -0.000001790 -0.000001649 46 1 -0.000000200 0.000001928 -0.000000473 47 1 0.000000217 -0.000000458 -0.000001160 48 1 -0.000000436 0.000003281 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005377 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000023 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= 6.64D-11 DEPred=-3.39D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.01620304D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 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D102 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.329153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785098 2.573005 2 9 0 -3.575939 -1.125963 1.748577 3 9 0 -7.051388 -1.125025 -1.411084 4 8 0 -0.882152 0.266451 -1.285301 5 7 0 -2.115595 2.064142 0.705509 6 7 0 1.549898 -1.023391 0.242601 7 7 0 -1.794354 2.768373 -0.415985 8 7 0 -3.442163 3.817342 0.726080 9 7 0 8.661469 1.011284 -1.651983 10 6 0 -1.571930 -0.220243 -0.149371 11 6 0 -0.893976 -1.578994 0.258519 12 6 0 -1.436426 0.809745 1.008316 13 6 0 -3.058004 -0.467615 -0.480735 14 6 0 -0.817063 -2.549925 -0.934201 15 6 0 0.478254 -1.405635 0.870535 16 6 0 -3.986879 -0.904014 0.469160 17 6 0 -3.548269 -0.266475 -1.777160 18 6 0 2.663828 -0.995030 1.065031 19 6 0 -5.327196 -1.132326 0.191431 20 6 0 -4.886039 -0.481832 -2.108330 21 6 0 -3.098644 2.706273 1.366370 22 6 0 2.423528 -1.376948 2.363742 23 6 0 -5.753537 -0.911335 -1.112614 24 6 0 3.958287 -0.571921 0.500202 25 6 0 -2.620995 3.804832 -0.356620 26 6 0 5.141456 -0.594392 1.261503 27 6 0 4.024939 -0.131291 -0.833900 28 6 0 6.350344 -0.188720 0.714264 29 6 0 5.229268 0.276319 -1.392285 30 6 0 6.403541 0.251190 -0.620689 31 6 0 7.648673 0.670258 -1.189754 32 1 0 -1.535271 -2.019418 1.026496 33 1 0 -0.376974 1.023144 1.163581 34 1 0 -1.864324 0.423977 1.932569 35 1 0 -0.165976 -2.147791 -1.711281 36 1 0 -1.809384 -2.719922 -1.358792 37 1 0 -0.415357 -3.512133 -0.605522 38 1 0 -1.066915 1.224737 -1.353725 39 1 0 -2.850966 0.060765 -2.538578 40 1 0 -6.007414 -1.468693 0.964109 41 1 0 -5.253127 -0.322693 -3.115594 42 1 0 -3.519735 2.338857 2.291399 43 1 0 3.112709 -1.438322 3.192790 44 1 0 -2.623636 4.572581 -1.117834 45 1 0 5.124498 -0.935383 2.290805 46 1 0 3.117027 -0.112243 -1.424337 47 1 0 7.255016 -0.211706 1.311720 48 1 0 5.267207 0.615021 -2.421862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463814 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668647 4.289490 6.325464 0.000000 5 N 5.155640 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343472 8.759402 3.148499 4.814871 7 N 6.016597 4.798461 6.617037 2.801327 1.362676 8 N 7.243441 5.049719 6.482358 4.817482 2.198617 9 N 9.385265 12.879665 15.859246 9.579662 11.082030 10 C 3.912031 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743179 2.978669 6.412849 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950441 14 C 3.921304 4.103214 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872740 3.048640 4.335278 16 C 5.267591 1.361998 3.602135 3.753326 3.516748 17 C 6.308914 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278461 10.026638 4.437271 5.686007 19 C 6.570204 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698408 21 C 6.043792 3.880711 6.165815 4.230476 1.347388 22 C 1.724365 6.036143 10.202294 5.190742 5.932493 23 C 7.535923 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657020 11.188023 5.226925 6.624426 25 C 7.160295 5.445779 6.711465 4.050452 2.100844 26 C 4.724799 8.747158 12.493587 6.596296 7.748659 27 C 4.999353 8.088999 11.135783 4.943836 6.700438 28 C 6.102536 10.023938 13.601477 7.517609 8.760570 29 C 6.319482 9.453205 12.360365 6.112365 7.845002 30 C 6.795677 10.348913 13.548203 7.315960 8.810294 31 C 8.223336 11.741044 14.810935 8.540911 10.043698 32 H 2.778626 2.341792 6.096661 3.316047 4.137061 33 H 3.341905 3.897981 7.469359 2.612434 2.077573 34 H 3.490557 2.316418 6.362786 3.368110 2.063723 35 H 4.398461 4.964132 6.967429 2.554004 5.232808 36 H 4.789703 3.913715 5.479510 3.127872 5.219423 37 H 3.803967 4.607046 7.098177 3.867519 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964476 2.577775 2.617161 5.859939 5.262514 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950919 3.507534 6.178950 4.903519 2.135913 43 H 2.456337 6.849915 11.162557 6.238467 6.766756 44 H 8.093210 6.449541 7.221751 4.647963 3.142443 45 H 4.454132 8.719400 12.727613 7.093151 7.995577 46 H 4.932212 7.476015 10.218736 4.019474 6.054191 47 H 6.799630 10.878248 14.591812 8.554920 9.662056 48 H 7.142312 9.931003 12.481875 6.263217 8.147771 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674234 12.650180 0.000000 10 C 3.247230 3.008717 4.535005 10.416187 0.000000 11 C 2.506286 4.490572 5.986010 10.082960 1.572324 12 C 3.586759 2.448054 3.626055 10.444390 1.555467 13 C 4.697325 3.474568 4.468203 11.870341 1.542534 14 C 3.052486 5.432121 7.084474 10.150861 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759614 12.967201 2.584976 17 C 5.535672 3.760229 4.791141 12.277053 2.560811 18 C 1.384932 6.019302 7.781834 6.883251 4.474005 19 C 6.878147 5.297677 5.323383 14.271509 3.879441 20 C 6.873242 4.794412 5.348042 13.637178 3.858662 21 C 6.064832 2.209483 1.327574 12.259025 3.632192 22 C 2.321093 6.534607 8.004306 7.793690 4.859772 23 C 7.428952 5.449833 5.575270 14.552655 4.346410 24 C 2.463842 6.714896 8.607166 5.409099 5.579330 25 C 6.408365 1.327067 1.358938 11.695121 4.164698 26 C 3.757857 7.888447 9.665847 4.843252 6.870233 27 C 2.842627 6.515126 8.589695 4.844805 5.639277 28 C 4.895245 8.738304 10.580259 3.518584 7.969272 29 C 4.230823 7.516299 9.603126 3.519605 6.931645 30 C 5.091923 8.578088 10.557894 2.596063 8.003283 31 C 6.489618 9.704203 11.686796 1.164350 9.321744 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957929 2.747693 4.170652 9.466836 2.167435 34 H 4.075265 3.319155 3.931936 11.134912 2.198860 35 H 2.833047 5.338359 7.228897 9.375876 2.851616 36 H 4.089921 5.568706 7.053260 11.119650 2.787020 37 H 3.282587 6.432909 8.040891 10.195349 3.518846 38 H 3.801321 1.947136 4.085217 9.735294 1.947684 39 H 5.317702 3.599024 5.011923 11.585581 2.724557 40 H 7.604725 6.132477 5.880420 15.105309 4.740463 41 H 7.619029 5.367094 5.931099 14.054808 4.728656 42 H 6.418993 3.239036 2.154567 12.872235 4.037362 43 H 3.364248 7.402621 8.756313 7.762804 5.882143 44 H 7.112248 2.106055 2.154156 11.845748 5.001516 45 H 4.120758 8.301507 9.920909 5.643160 7.162962 46 H 2.462674 5.782420 7.942852 5.661711 4.860403 47 H 5.860906 9.682816 11.445778 3.501050 8.947057 48 H 4.858203 7.650236 9.798853 3.502963 7.255045 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511113 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638755 6.242205 4.770087 2.452464 23 C 5.093241 5.108611 2.803936 5.204381 6.558386 24 C 4.961558 5.591968 7.085299 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196923 6.730842 8.383472 6.644483 4.749360 27 C 5.242609 5.840019 7.099713 5.413394 4.136185 28 C 7.390585 7.856029 9.488036 7.724277 5.998895 29 C 6.607682 7.104851 8.370379 6.689963 5.524622 30 C 7.574717 8.026875 9.489843 7.751236 6.330707 31 C 8.951730 9.348261 10.790292 9.061102 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175691 4.213939 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787133 3.891318 2.134660 3.677839 4.985588 40 H 5.163068 5.107560 3.433475 5.631376 6.486650 41 H 5.653772 5.732038 3.432499 5.421966 7.064752 42 H 5.135832 2.885249 3.971676 6.450514 5.658975 43 H 4.968225 5.524524 7.246707 5.806102 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022421 45 H 6.384861 6.909122 8.651796 6.950507 4.881176 46 H 4.590371 5.244215 6.256811 4.653986 3.728595 47 H 8.329752 8.756516 10.470758 8.698843 6.895260 48 H 7.068120 7.532777 8.616798 7.017717 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349848 6.855402 4.591488 5.043048 22 C 6.701225 7.351366 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850354 1.474339 9.307501 9.221424 25 C 4.972000 4.410591 7.279362 5.656802 5.155036 26 C 9.167887 9.211532 2.517488 10.536939 10.579182 27 C 8.153790 7.632922 2.490905 9.461279 9.008473 28 C 10.364840 10.207634 3.789930 11.727263 11.589188 29 C 9.476050 8.802722 3.773090 10.767143 10.168921 30 C 10.511094 10.032145 4.287210 11.839926 11.410742 31 C 11.858178 11.251401 5.718908 13.173084 12.621018 32 H 2.750478 3.871105 4.322418 3.982833 4.839313 33 H 4.150611 4.513113 3.650920 5.485966 5.770790 34 H 2.900063 4.132129 4.823937 4.176735 5.126414 35 H 4.571718 3.870865 4.128506 5.593718 5.021162 36 H 3.373487 3.036141 5.372132 4.159165 3.877713 37 H 4.551153 4.660705 4.313692 5.515866 5.606083 38 H 4.047306 2.925770 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149663 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748999 4.831330 7.131286 4.441383 5.401915 43 H 7.622847 8.392989 2.219315 8.962912 9.643481 44 H 5.862599 4.970525 7.982510 6.447431 5.625534 45 H 9.291747 9.602742 2.749723 10.662273 10.943900 46 H 7.394438 6.676409 2.679860 8.657723 8.040741 47 H 11.294662 11.236331 4.664060 12.665490 12.616455 48 H 9.813439 8.882865 4.639856 11.050968 10.217132 21 22 23 24 25 21 C 0.000000 22 C 6.939872 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829245 2.544865 9.850680 0.000000 25 C 2.098493 7.726475 5.711968 7.948399 0.000000 26 C 8.877197 3.035532 11.155166 1.407115 9.067917 27 C 7.977367 3.786964 9.813498 1.406565 7.738817 28 C 9.904019 4.421827 12.262283 2.431996 9.878267 29 C 9.103239 4.971238 11.050373 2.432367 8.668888 30 C 10.013359 5.234326 12.222438 2.813037 9.702595 31 C 11.233162 6.642328 13.495429 4.244750 10.769667 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206483 3.878613 6.150667 4.666775 3.883867 34 H 2.655749 4.670644 5.116852 6.078346 4.152483 35 H 6.452474 4.889330 5.753961 4.937972 6.579966 36 H 6.207438 5.794686 4.346025 6.429292 6.650975 37 H 7.053861 4.629775 5.959652 5.384815 7.646226 38 H 3.704293 5.724641 5.156100 5.649573 3.172739 39 H 4.723206 7.343027 3.376873 7.483341 4.339569 40 H 5.104224 8.546822 2.165152 10.016717 6.404860 41 H 5.822751 9.490290 2.146821 9.898800 5.619299 42 H 1.080736 7.009623 5.209695 8.222034 3.157344 43 H 7.687287 1.079842 9.870387 2.952234 8.541916 44 H 3.143247 8.543543 6.314241 8.509151 1.081153 45 H 9.040813 2.737798 11.398047 2.167582 9.458919 46 H 7.373373 4.053389 8.911937 2.150086 7.029110 47 H 10.757130 5.080139 13.251012 3.414197 10.791270 48 H 9.418678 5.912399 11.202709 3.414756 8.755789 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541877 8.419835 33 H 5.751441 4.969858 6.850351 6.206460 7.053717 34 H 7.111143 6.530321 8.327091 7.835528 8.654859 35 H 6.278481 4.732847 7.223826 5.923405 7.078351 36 H 7.726447 6.404362 8.791229 7.649915 8.764955 37 H 6.548065 5.585560 7.652557 6.843476 7.788466 38 H 6.978001 5.294903 7.828804 6.367330 7.569204 39 H 8.874043 7.086670 9.762548 8.163984 9.453066 40 H 11.187053 10.279572 12.426381 11.612954 12.629387 41 H 11.281850 9.556426 12.219915 10.639982 11.934480 42 H 9.202221 8.531778 10.309921 9.714353 10.550357 43 H 2.925389 4.330673 4.264607 5.333172 5.312876 44 H 9.625773 8.149269 10.322737 8.955517 10.020554 45 H 1.084447 3.408720 2.132062 3.878705 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371004 3.258471 0.000000 34 H 10.015322 2.626676 1.778357 0.000000 35 H 8.323589 3.063800 4.285345 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551942 1.775492 37 H 9.102873 2.479090 4.868258 4.902487 1.773788 38 H 8.734746 4.050846 2.617916 3.475170 3.509057 39 H 10.603453 4.332201 4.555523 4.593098 3.573698 40 H 13.989387 4.506357 6.160430 4.656749 6.460750 41 H 13.082479 5.818783 6.625669 6.125802 5.584101 42 H 11.816767 4.953044 3.588875 2.556543 6.884705 43 H 6.650396 5.160836 4.728043 5.461426 5.941636 44 H 10.988796 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864848 5.947491 7.128803 6.743570 46 H 4.604688 5.593548 4.493825 6.030772 3.873487 47 H 2.681454 8.978771 7.732662 9.162527 8.243669 48 H 2.681888 8.068776 6.699160 8.358008 6.136573 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736508 2.437529 0.000000 40 H 4.958317 6.157150 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532607 5.381973 4.737899 43 H 6.825423 5.583468 6.725469 8.406026 9.388535 44 H 7.341775 8.396521 3.699606 4.735680 7.230590 45 H 8.036346 6.761534 7.502153 9.376741 11.223369 46 H 5.574389 4.970659 4.392934 6.073582 9.528907 47 H 9.776816 8.567570 8.855647 10.818036 13.326399 48 H 7.894941 7.254241 6.452423 8.137908 11.955072 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536961 7.685630 0.000000 44 H 5.904995 4.173174 9.360453 0.000000 45 H 11.717493 9.243561 2.261375 10.099013 0.000000 46 H 8.541904 7.991320 4.803786 7.415978 4.302299 47 H 13.269027 11.115773 4.711869 11.241881 2.453859 48 H 10.584800 10.119130 6.354714 8.923462 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374553723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3166 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1456 731. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000596 -0.000002603 -0.000001910 2 9 0.000000378 -0.000002389 -0.000000498 3 9 -0.000000042 0.000000575 -0.000000090 4 8 -0.000000221 0.000001249 0.000000500 5 7 0.000000032 -0.000001170 0.000002575 6 7 0.000000103 -0.000000013 -0.000001198 7 7 -0.000000583 0.000000106 0.000003334 8 7 -0.000000392 -0.000001092 0.000004516 9 7 -0.000000382 0.000002915 -0.000000042 10 6 0.000000026 -0.000000043 0.000000202 11 6 0.000000219 -0.000000369 -0.000001461 12 6 0.000000046 -0.000001204 0.000001160 13 6 0.000000024 0.000000115 -0.000000079 14 6 0.000000202 0.000000863 -0.000002556 15 6 0.000000374 -0.000000971 -0.000001554 16 6 0.000000099 -0.000001064 -0.000000333 17 6 -0.000000315 0.000001421 0.000000273 18 6 0.000000215 -0.000000830 -0.000001275 19 6 0.000000101 -0.000000923 -0.000000398 20 6 -0.000000271 0.000001580 0.000000354 21 6 -0.000000158 -0.000001935 0.000003355 22 6 0.000000522 -0.000002297 -0.000001711 23 6 0.000000044 0.000000449 -0.000000113 24 6 0.000000104 -0.000000023 -0.000001121 25 6 -0.000000589 0.000000073 0.000004743 26 6 0.000000383 -0.000000679 -0.000001253 27 6 -0.000000123 0.000001455 -0.000000703 28 6 0.000000123 0.000000071 -0.000001072 29 6 -0.000000186 0.000002176 -0.000000283 30 6 -0.000000100 0.000001505 -0.000000530 31 6 -0.000000359 0.000002250 -0.000000253 32 1 0.000000423 -0.000001328 -0.000001851 33 1 -0.000000000 -0.000001315 0.000001263 34 1 0.000000211 -0.000002351 0.000000818 35 1 0.000000030 0.000001815 -0.000002183 36 1 0.000000142 0.000001211 -0.000002569 37 1 0.000000362 0.000000579 -0.000003611 38 1 -0.000000356 0.000001304 0.000001581 39 1 -0.000000369 0.000002332 0.000000599 40 1 0.000000329 -0.000001848 -0.000000612 41 1 -0.000000411 0.000002635 0.000000527 42 1 -0.000000055 -0.000002975 0.000003219 43 1 0.000000641 -0.000003025 -0.000001924 44 1 -0.000000776 0.000000820 0.000005409 45 1 0.000000427 -0.000001823 -0.000001625 46 1 -0.000000200 0.000001940 -0.000000451 47 1 0.000000182 -0.000000476 -0.000001177 48 1 -0.000000453 0.000003302 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005409 RMS 0.000001478 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 0.000000039 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= -6.73D-11 DEPred=-2.33D-12 R= 2.89D+01 Trust test= 2.89D+01 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.18908887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 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2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07130 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00001 -0.00001 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 0.00000 0.00000 0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D13 2.12956 0.00000 0.00000 0.00000 0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 0.00001 0.00001 -2.06334 D15 -0.00691 0.00000 0.00000 0.00001 0.00001 -0.00690 D16 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D19 0.02357 -0.00000 0.00000 -0.00000 -0.00000 0.02356 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00501 -0.00000 0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D24 0.00611 -0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 -0.00000 0.00000 -0.00000 -0.00000 -0.92237 D31 1.25291 -0.00000 0.00000 -0.00000 -0.00000 1.25290 D32 -2.98310 0.00000 0.00000 -0.00000 -0.00000 -2.98311 D33 -2.99005 0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 0.00000 -0.00000 -0.00000 1.23239 D36 1.17194 -0.00000 0.00000 -0.00000 -0.00000 1.17194 D37 -2.93597 -0.00000 0.00000 -0.00001 -0.00001 -2.93598 D38 -0.88880 -0.00000 0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 0.00000 -0.00000 -0.00000 -0.93643 D41 -3.03653 -0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D43 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11043 D44 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 -0.00000 0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 0.00000 0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 0.00000 0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 0.00000 0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 0.00000 0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 D54 1.12803 -0.00000 0.00000 0.00000 0.00000 1.12803 D55 -0.97687 0.00000 0.00000 0.00000 0.00000 -0.97687 D56 -3.06376 0.00000 0.00000 0.00000 0.00000 -3.06376 D57 -1.08110 -0.00000 0.00000 0.00000 0.00000 -1.08109 D58 3.09719 -0.00000 0.00000 0.00000 0.00000 3.09719 D59 1.01030 -0.00000 0.00000 0.00000 0.00000 1.01030 D60 -3.12105 0.00000 0.00000 0.00000 0.00000 -3.12104 D61 1.05724 0.00000 0.00000 0.00000 0.00000 1.05724 D62 -1.02965 0.00000 0.00000 0.00000 0.00000 -1.02965 D63 1.96327 0.00000 0.00000 0.00001 0.00001 1.96327 D64 -1.21809 0.00000 0.00000 0.00001 0.00001 -1.21808 D65 -2.13021 0.00000 0.00000 0.00001 0.00001 -2.13020 D66 0.97162 0.00000 0.00000 0.00001 0.00001 0.97163 D67 -0.07372 0.00000 0.00000 0.00001 0.00001 -0.07371 D68 3.02811 0.00000 0.00000 0.00001 0.00001 3.02812 D69 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D71 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D72 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 0.00000 0.00000 -3.12971 D77 -3.13884 -0.00000 0.00000 -0.00000 -0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D84 -0.00754 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0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00001 -0.00001 3.13532 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.197963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785099 2.573017 2 9 0 -3.575948 -1.125952 1.748582 3 9 0 -7.051384 -1.125027 -1.411093 4 8 0 -0.882147 0.266437 -1.285298 5 7 0 -2.115591 2.064144 0.705496 6 7 0 1.549895 -1.023392 0.242610 7 7 0 -1.794344 2.768365 -0.416003 8 7 0 -3.442148 3.817352 0.726052 9 7 0 8.661453 1.011313 -1.651987 10 6 0 -1.571929 -0.220248 -0.149366 11 6 0 -0.893978 -1.578998 0.258535 12 6 0 -1.436426 0.809747 1.008315 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817068 -2.549939 -0.934177 15 6 0 0.478253 -1.405637 0.870547 16 6 0 -3.986882 -0.904011 0.469162 17 6 0 -3.548262 -0.266489 -1.777162 18 6 0 2.663828 -0.995032 1.065036 19 6 0 -5.327199 -1.132321 0.191429 20 6 0 -4.886032 -0.481844 -2.108335 21 6 0 -3.098637 2.706285 1.366350 22 6 0 2.423532 -1.376951 2.363748 23 6 0 -5.753534 -0.911339 -1.112619 24 6 0 3.958284 -0.571921 0.500203 25 6 0 -2.620977 3.804830 -0.356645 26 6 0 5.141467 -0.594455 1.261480 27 6 0 4.024919 -0.131223 -0.833877 28 6 0 6.350352 -0.188774 0.714241 29 6 0 5.229245 0.276395 -1.392263 30 6 0 6.403532 0.251205 -0.620690 31 6 0 7.648660 0.670281 -1.189757 32 1 0 -1.535274 -2.019415 1.026516 33 1 0 -0.376975 1.023144 1.163583 34 1 0 -1.864331 0.423986 1.932568 35 1 0 -0.165981 -2.147813 -1.711261 36 1 0 -1.809390 -2.719936 -1.358767 37 1 0 -0.415365 -3.512146 -0.605491 38 1 0 -1.066906 1.224722 -1.353727 39 1 0 -2.850955 0.060745 -2.538579 40 1 0 -6.007421 -1.468682 0.964107 41 1 0 -5.253116 -0.322712 -3.115602 42 1 0 -3.519734 2.338878 2.291380 43 1 0 3.112717 -1.438320 3.192794 44 1 0 -2.623613 4.572574 -1.117864 45 1 0 5.124522 -0.935504 2.290764 46 1 0 3.116996 -0.112128 -1.424296 47 1 0 7.255035 -0.211809 1.311678 48 1 0 5.267170 0.615149 -2.421824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668647 4.289491 6.325463 0.000000 5 N 5.155651 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343476 8.759399 3.148490 4.814865 7 N 6.016604 4.798463 6.617038 2.801325 1.362676 8 N 7.243453 5.049725 6.482368 4.817482 2.198617 9 N 9.385264 12.879665 15.859232 9.579645 11.082005 10 C 3.912036 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743189 2.978671 6.412849 2.421378 1.458244 13 C 5.064397 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103213 6.412840 2.838925 5.066009 15 C 1.767061 4.157610 7.872742 3.048637 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308919 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278470 10.026638 4.437264 5.686007 19 C 6.570217 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155528 4.698409 21 C 6.043806 3.880717 6.165821 4.230475 1.347388 22 C 1.724365 6.036158 10.202300 5.190739 5.932501 23 C 7.535932 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657027 11.188019 5.226914 6.624420 25 C 7.160303 5.445784 6.711472 4.050451 2.100844 26 C 4.724800 8.747176 12.493589 6.596297 7.748687 27 C 4.999352 8.088990 11.135768 4.943805 6.700385 28 C 6.102536 10.023952 13.601476 7.517607 8.760588 29 C 6.319481 9.453195 12.360347 6.112336 7.844950 30 C 6.795676 10.348915 13.548193 7.315945 8.810276 31 C 8.223336 11.741044 14.810922 8.540895 10.043676 32 H 2.778626 2.341796 6.096666 3.316048 4.137061 33 H 3.341911 3.897982 7.469360 2.612436 2.077573 34 H 3.490573 2.316418 6.362785 3.368110 2.063723 35 H 4.398457 4.964131 6.967423 2.554005 5.232807 36 H 4.789701 3.913711 5.479505 3.127874 5.219421 37 H 3.803960 4.607045 7.098174 3.867519 5.975321 38 H 5.274527 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342910 3.883090 40 H 6.964491 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950937 3.507540 6.178956 4.903519 2.135913 43 H 2.456338 6.849931 11.162566 6.238464 6.766764 44 H 8.093217 6.449546 7.221759 4.647962 3.142443 45 H 4.454132 8.719428 12.727622 7.093163 7.995636 46 H 4.932210 7.475994 10.218713 4.019425 6.054101 47 H 6.799630 10.878269 14.591816 8.554925 9.662093 48 H 7.142310 9.930985 12.481850 6.263178 8.147691 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674201 12.650142 0.000000 10 C 3.247225 3.008716 4.535008 10.416176 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586756 2.448054 3.626056 10.444377 1.555466 13 C 4.697322 3.474568 4.468208 11.870330 1.542535 14 C 3.052489 5.432120 7.084476 10.150869 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542696 4.367733 4.759622 12.967194 2.584977 17 C 5.535665 3.760229 4.791147 12.277035 2.560811 18 C 1.384932 6.019296 7.781831 6.883251 4.474003 19 C 6.878147 5.297678 5.323392 14.271501 3.879442 20 C 6.873236 4.794412 5.348050 13.637160 3.858662 21 C 6.064827 2.209483 1.327574 12.258997 3.632193 22 C 2.321093 6.534611 8.004314 7.793689 4.859775 23 C 7.428949 5.449833 5.575279 14.552641 4.346410 24 C 2.463842 6.714884 8.607155 5.409099 5.579325 25 C 6.408355 1.327067 1.358938 11.695079 4.164700 26 C 3.757855 7.888471 9.665877 4.843251 6.870240 27 C 2.842628 6.515063 8.589628 4.844805 5.639255 28 C 4.895244 8.738318 10.580277 3.518583 7.969276 29 C 4.230824 7.516235 9.603056 3.519605 6.931624 30 C 5.091923 8.578062 10.557866 2.596063 8.003274 31 C 6.489617 9.704172 11.686762 1.164350 9.321734 32 H 3.335391 5.007076 6.147707 10.969636 2.149660 33 H 2.957926 2.747694 4.170650 9.466823 2.167435 34 H 4.075267 3.319156 3.931936 11.134905 2.198860 35 H 2.833048 5.338358 7.228898 9.375883 2.851616 36 H 4.089923 5.568705 7.053262 11.119656 2.787019 37 H 3.282593 6.432907 8.040893 10.195365 3.518846 38 H 3.801310 1.947133 4.085216 9.735269 1.947684 39 H 5.317692 3.599022 5.011928 11.585559 2.724556 40 H 7.604727 6.132478 5.880429 15.105303 4.740464 41 H 7.619022 5.367094 5.931107 14.054786 4.728656 42 H 6.418992 3.239036 2.154567 12.872213 4.037364 43 H 3.364248 7.402625 8.756321 7.762801 5.882145 44 H 7.112235 2.106055 2.154156 11.845698 5.001517 45 H 4.120755 8.301562 9.920978 5.643160 7.162980 46 H 2.462678 5.782314 7.942744 5.661711 4.860366 47 H 5.860904 9.682849 11.445821 3.501049 8.947068 48 H 4.858205 7.650139 9.798747 3.502963 7.255014 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511117 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480238 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859826 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205054 21 C 4.944838 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638764 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591966 7.085295 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730866 8.383478 6.644470 4.749359 27 C 5.242611 5.839982 7.099694 5.413418 4.136185 28 C 7.390583 7.856045 9.488038 7.724267 5.998894 29 C 6.607683 7.104816 8.370360 6.689985 5.524623 30 C 7.574717 8.026866 9.489834 7.751242 6.330706 31 C 8.951730 9.348249 10.790281 9.061109 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266244 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806115 3.775407 39 H 3.787132 3.891317 2.134659 3.677836 4.985584 40 H 5.163071 5.107561 3.433475 5.631373 6.486656 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658980 43 H 4.968226 5.524532 7.246712 5.806100 3.512021 44 H 6.536661 4.482066 5.098842 7.350342 7.022418 45 H 6.384856 6.909170 8.651811 6.950478 4.881174 46 H 4.590375 5.244149 6.256780 4.654030 3.728596 47 H 8.329750 8.756547 10.470766 8.698826 6.895259 48 H 7.068122 7.532724 8.616770 7.017751 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349851 6.855403 4.591494 5.043052 22 C 6.701234 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850345 1.474339 9.307501 9.221416 25 C 4.972006 4.410596 7.279356 5.656808 5.155043 26 C 9.167898 9.211531 2.517488 10.536948 10.579181 27 C 8.153777 7.632900 2.490905 9.461266 9.008453 28 C 10.364847 10.207630 3.789930 11.727268 11.589183 29 C 9.476036 8.802698 3.773090 10.767129 10.168899 30 C 10.511090 10.032131 4.287209 11.839921 11.410727 31 C 11.858172 11.251384 5.718908 13.173077 12.621001 32 H 2.750482 3.871109 4.322418 3.982838 4.839318 33 H 4.150612 4.513114 3.650921 5.485967 5.770791 34 H 2.900062 4.132127 4.823945 4.176735 5.126412 35 H 4.571715 3.870860 4.128504 5.593713 5.021156 36 H 3.373482 3.036138 5.372132 4.159159 3.877709 37 H 4.551151 4.660702 4.313694 5.515864 5.606080 38 H 4.047307 2.925771 4.969517 5.108156 4.250591 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831333 7.131291 4.441390 5.401920 43 H 7.622858 8.392991 2.219315 8.962923 9.643484 44 H 5.862605 4.970530 7.982501 6.447437 5.625541 45 H 9.291766 9.602749 2.749721 10.662290 10.943906 46 H 7.394413 6.676377 2.679861 8.657701 8.040712 47 H 11.294675 11.236332 4.664060 12.665501 12.616454 48 H 9.813416 8.882833 4.639856 11.050945 10.217102 21 22 23 24 25 21 C 0.000000 22 C 6.939883 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829239 2.544865 9.850676 0.000000 25 C 2.098493 7.726479 5.711975 7.948384 0.000000 26 C 8.877229 3.035534 11.155170 1.407115 9.067942 27 C 7.977312 3.786963 9.813482 1.406565 7.738747 28 C 9.904041 4.421827 12.262283 2.431996 9.878281 29 C 9.103182 4.971237 11.050355 2.432367 8.668814 30 C 10.013339 5.234325 12.222428 2.813037 9.702563 31 C 11.233138 6.642327 13.495417 4.244750 10.769629 32 H 4.989171 4.227658 4.857721 5.705385 6.083890 33 H 3.206482 3.878620 6.150667 4.666773 3.883867 34 H 2.655749 4.670659 5.116851 6.078350 4.152483 35 H 6.452474 4.889325 5.753955 4.937972 6.579966 36 H 6.207438 5.794684 4.346019 6.429293 6.650977 37 H 7.053863 4.629771 5.959649 5.384820 7.646227 38 H 3.704292 5.724638 5.156101 5.649559 3.172738 39 H 4.723208 7.343024 3.376873 7.483328 4.339573 40 H 5.104230 8.546835 2.165152 10.016719 6.404866 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009638 5.209701 8.222032 3.157343 43 H 7.687299 1.079842 9.870395 2.952233 8.541919 44 H 3.143247 8.543544 6.314248 8.509132 1.081153 45 H 9.040881 2.737800 11.398057 2.167582 9.458980 46 H 7.373279 4.053387 8.911912 2.150086 7.028995 47 H 10.757174 5.080140 13.251016 3.414197 10.791307 48 H 9.418590 5.912397 11.202683 3.414756 8.755678 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751470 4.969817 6.850371 6.206422 7.053708 34 H 7.111173 6.530294 8.327113 7.835502 8.654856 35 H 6.278464 4.732872 7.223814 5.923428 7.078356 36 H 7.726434 6.404382 8.791220 7.649935 8.764960 37 H 6.548045 5.585600 7.652544 6.843513 7.788479 38 H 6.978009 5.294857 7.828805 6.367285 7.569182 39 H 8.874038 7.086643 9.762539 8.163956 9.453047 40 H 11.187064 10.279562 12.426390 11.612942 12.629384 41 H 11.281846 9.556405 12.219906 10.639958 11.934463 42 H 9.202257 8.531730 10.309946 9.714303 10.550343 43 H 2.925390 4.330669 4.264608 5.333168 5.312873 44 H 9.625795 8.149192 10.322746 8.955435 10.020517 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370993 3.258467 0.000000 34 H 10.015316 2.626674 1.778357 0.000000 35 H 8.323594 3.063800 4.285348 4.772424 0.000000 36 H 10.048724 2.501089 4.735473 4.551939 1.775492 37 H 9.102888 2.479090 4.868259 4.902487 1.773788 38 H 8.734722 4.050845 2.617917 3.475169 3.509058 39 H 10.603432 4.332203 4.555523 4.593096 3.573692 40 H 13.989383 4.506362 6.160431 4.656749 6.460746 41 H 13.082459 5.818788 6.625670 6.125801 5.584095 42 H 11.816748 4.953047 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728049 5.461442 5.941632 44 H 10.988751 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864843 5.947546 7.128856 6.743539 46 H 4.604688 5.593553 4.493750 6.030718 3.873538 47 H 2.681454 8.978769 7.732698 9.162564 8.243649 48 H 2.681888 8.068780 6.699102 8.357964 6.136610 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195153 4.736505 2.437529 0.000000 40 H 4.958310 6.157148 6.085678 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468419 7.229346 4.532606 5.381975 4.737906 43 H 6.825422 5.583465 6.725466 8.406023 9.388550 44 H 7.341777 8.396521 3.699605 4.735685 7.230597 45 H 8.036319 6.761489 7.502178 9.376743 11.223389 46 H 5.574427 4.970728 4.392856 6.073546 9.528887 47 H 9.776798 8.567543 8.855659 10.818032 13.326413 48 H 7.894972 7.254298 6.452358 8.137872 11.955053 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360454 0.000000 45 H 11.717495 9.243633 2.261381 10.099073 0.000000 46 H 8.541875 7.991236 4.803782 7.415856 4.302299 47 H 13.269022 11.115820 4.711871 11.241916 2.453860 48 H 10.584769 10.119052 6.354710 8.923339 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375686563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2557 2115. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000596 -0.000002860 -0.000001949 2 9 0.000000435 -0.000002341 -0.000000721 3 9 -0.000000063 0.000000564 -0.000000113 4 8 -0.000000257 0.000001248 0.000000529 5 7 -0.000000476 -0.000001063 0.000002724 6 7 0.000000224 -0.000000218 -0.000001250 7 7 -0.000000148 0.000000433 0.000003358 8 7 -0.000000346 -0.000001497 0.000004859 9 7 -0.000000243 0.000002953 -0.000000131 10 6 -0.000000011 -0.000000098 -0.000000090 11 6 0.000000273 -0.000000480 -0.000001456 12 6 -0.000000021 -0.000001475 0.000001176 13 6 -0.000000040 0.000000084 0.000000263 14 6 0.000000176 0.000000927 -0.000002452 15 6 0.000000180 -0.000000664 -0.000001405 16 6 0.000000263 -0.000001015 -0.000000291 17 6 -0.000000133 0.000001438 0.000000347 18 6 0.000000344 -0.000000780 -0.000001494 19 6 0.000000245 -0.000000929 -0.000000330 20 6 -0.000000211 0.000001645 0.000000184 21 6 -0.000000235 -0.000001670 0.000003585 22 6 0.000000483 -0.000002097 -0.000001744 23 6 -0.000000200 0.000000375 0.000000041 24 6 0.000000151 -0.000000035 -0.000001048 25 6 -0.000000710 -0.000000026 0.000004357 26 6 0.000000134 -0.000000693 -0.000001299 27 6 -0.000000053 0.000001381 -0.000000523 28 6 0.000000164 0.000000129 -0.000001159 29 6 -0.000000146 0.000002180 -0.000000340 30 6 -0.000000037 0.000001540 -0.000000617 31 6 -0.000000629 0.000002155 -0.000000063 32 1 0.000000365 -0.000001318 -0.000001862 33 1 0.000000052 -0.000001311 0.000001236 34 1 0.000000204 -0.000002311 0.000000842 35 1 0.000000036 0.000001786 -0.000002205 36 1 0.000000177 0.000001196 -0.000002568 37 1 0.000000384 0.000000584 -0.000003636 38 1 -0.000000386 0.000001305 0.000001538 39 1 -0.000000401 0.000002353 0.000000528 40 1 0.000000317 -0.000001843 -0.000000636 41 1 -0.000000407 0.000002650 0.000000474 42 1 0.000000105 -0.000002928 0.000002994 43 1 0.000000635 -0.000003052 -0.000001819 44 1 -0.000000764 0.000000836 0.000005392 45 1 0.000000450 -0.000001766 -0.000001634 46 1 -0.000000210 0.000001909 -0.000000485 47 1 0.000000178 -0.000000450 -0.000001148 48 1 -0.000000444 0.000003249 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005392 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000065 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= 2.82D-11 DEPred=-1.20D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.52573236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.37081 0.62919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 -0.00000 0.00000 2.45579 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 -0.00000 0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 -0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 -0.00000 0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 -0.00000 0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 -0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87050 0.00000 0.00000 -0.00000 0.00000 1.87051 A10 1.90413 0.00000 -0.00000 0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 -0.00000 0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 0.00000 1.91811 A19 1.89591 -0.00000 -0.00000 0.00000 -0.00000 1.89591 A20 1.86936 0.00000 -0.00000 0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 -0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 -0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 -0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 -0.00000 0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 -0.00000 0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 -0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 -0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 0.00000 1.97862 A37 2.10662 -0.00000 -0.00000 0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 -0.00000 0.00000 2.19734 A39 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 -0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 -0.00000 0.00000 2.05869 A44 2.09116 -0.00000 -0.00000 0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 -0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 -0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 -0.00000 0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A50 2.12493 -0.00000 -0.00000 0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 -0.00000 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2.07465 -0.00000 -0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 -0.00000 0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 -0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 -0.00000 0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 -0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 -0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 -0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 -0.00000 0.00000 3.13551 D5 -2.79575 0.00000 -0.00000 0.00000 -0.00000 -2.79575 D6 -0.71819 -0.00000 -0.00000 0.00000 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0.00000 0.00291 D79 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D80 -3.13957 -0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D81 -0.00105 -0.00000 -0.00000 0.00000 -0.00000 -0.00105 D82 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D83 3.13282 0.00000 -0.00000 0.00000 -0.00000 3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 -0.00000 -0.00000 0.00000 -0.00000 -3.13865 D87 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D88 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D89 -3.07698 -0.00000 -0.00003 -0.00000 -0.00003 -3.07701 D90 0.06527 -0.00000 -0.00003 0.00000 -0.00003 0.06523 D91 0.06716 -0.00000 -0.00004 0.00000 -0.00004 0.06712 D92 -3.07378 -0.00000 -0.00004 0.00000 -0.00004 -3.07382 D93 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D95 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.100979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785099 2.573010 2 9 0 -3.575943 -1.125959 1.748579 3 9 0 -7.051386 -1.125026 -1.411087 4 8 0 -0.882150 0.266446 -1.285300 5 7 0 -2.115593 2.064143 0.705504 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794349 2.768370 -0.415991 8 7 0 -3.442157 3.817346 0.726069 9 7 0 8.661462 1.011296 -1.651985 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578996 0.258526 12 6 0 -1.436426 0.809746 1.008316 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549931 -0.934192 15 6 0 0.478254 -1.405636 0.870539 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548266 -0.266480 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132324 0.191430 20 6 0 -4.886036 -0.481836 -2.108332 21 6 0 -3.098641 2.706277 1.366362 22 6 0 2.423529 -1.376949 2.363745 23 6 0 -5.753536 -0.911336 -1.112616 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620987 3.804831 -0.356629 26 6 0 5.141460 -0.594415 1.261494 27 6 0 4.024931 -0.131266 -0.833892 28 6 0 6.350347 -0.188739 0.714255 29 6 0 5.229259 0.276347 -1.392277 30 6 0 6.403537 0.251196 -0.620690 31 6 0 7.648667 0.670267 -1.189755 32 1 0 -1.535272 -2.019417 1.026503 33 1 0 -0.376974 1.023143 1.163582 34 1 0 -1.864327 0.423980 1.932569 35 1 0 -0.165978 -2.147800 -1.711273 36 1 0 -1.809386 -2.719927 -1.358783 37 1 0 -0.415360 -3.512138 -0.605510 38 1 0 -1.066911 1.224731 -1.353725 39 1 0 -2.850962 0.060758 -2.538579 40 1 0 -6.007417 -1.468689 0.964108 41 1 0 -5.253123 -0.322699 -3.115597 42 1 0 -3.519735 2.338865 2.291391 43 1 0 3.112712 -1.438321 3.192792 44 1 0 -2.623626 4.572578 -1.117845 45 1 0 5.124507 -0.935428 2.290790 46 1 0 3.117015 -0.112200 -1.424321 47 1 0 7.255023 -0.211744 1.311704 48 1 0 5.267193 0.615068 -2.421848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668647 4.289490 6.325463 0.000000 5 N 5.155644 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343474 8.759400 3.148495 4.814869 7 N 6.016599 4.798462 6.617038 2.801326 1.362676 8 N 7.243446 5.049721 6.482361 4.817482 2.198617 9 N 9.385265 12.879665 15.859240 9.579655 11.082019 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743183 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278465 10.026638 4.437268 5.686007 19 C 6.570209 2.343426 2.353921 4.888326 4.560271 20 C 7.450214 4.123955 2.364018 4.155528 4.698408 21 C 6.043798 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932496 23 C 7.535926 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188022 5.226920 6.624423 25 C 7.160298 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747165 12.493588 6.596296 7.748669 27 C 4.999353 8.088996 11.135777 4.943824 6.700418 28 C 6.102536 10.023943 13.601477 7.517608 8.760576 29 C 6.319482 9.453201 12.360358 6.112353 7.844982 30 C 6.795677 10.348914 13.548199 7.315954 8.810287 31 C 8.223336 11.741043 14.810930 8.540904 10.043688 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341907 3.897982 7.469359 2.612435 2.077573 34 H 3.490563 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803965 4.607046 7.098176 3.867519 5.975321 38 H 5.274526 4.630904 6.429510 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950926 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238466 6.766759 44 H 8.093212 6.449544 7.221754 4.647963 3.142443 45 H 4.454132 8.719410 12.727616 7.093155 7.995599 46 H 4.932211 7.476007 10.218727 4.019456 6.054157 47 H 6.799630 10.878256 14.591813 8.554921 9.662069 48 H 7.142311 9.930996 12.481865 6.263202 8.147740 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674220 12.650164 0.000000 10 C 3.247228 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586758 2.448054 3.626056 10.444384 1.555467 13 C 4.697324 3.474569 4.468205 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150863 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967198 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323386 14.271505 3.879441 20 C 6.873239 4.794412 5.348044 13.637170 3.858662 21 C 6.064830 2.209483 1.327574 12.259013 3.632192 22 C 2.321093 6.534608 8.004309 7.793689 4.859773 23 C 7.428950 5.449834 5.575273 14.552649 4.346410 24 C 2.463842 6.714891 8.607162 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695103 4.164699 26 C 3.757856 7.888455 9.665857 4.843251 6.870235 27 C 2.842627 6.515102 8.589669 4.844805 5.639268 28 C 4.895245 8.738308 10.580264 3.518583 7.969273 29 C 4.230823 7.516274 9.603099 3.519604 6.931637 30 C 5.091923 8.578077 10.557883 2.596063 8.003279 31 C 6.489617 9.704190 11.686782 1.164350 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957928 2.747693 4.170651 9.466831 2.167435 34 H 4.075265 3.319156 3.931936 11.134909 2.198860 35 H 2.833047 5.338359 7.228897 9.375878 2.851616 36 H 4.089921 5.568706 7.053261 11.119652 2.787020 37 H 3.282589 6.432908 8.040892 10.195355 3.518846 38 H 3.801316 1.947135 4.085216 9.735284 1.947684 39 H 5.317698 3.599023 5.011924 11.585572 2.724557 40 H 7.604725 6.132478 5.880424 15.105306 4.740463 41 H 7.619026 5.367094 5.931102 14.054799 4.728656 42 H 6.418993 3.239036 2.154567 12.872227 4.037363 43 H 3.364248 7.402622 8.756316 7.762803 5.882144 44 H 7.112243 2.106055 2.154156 11.845727 5.001516 45 H 4.120757 8.301527 9.920934 5.643160 7.162969 46 H 2.462675 5.782379 7.942811 5.661710 4.860389 47 H 5.860905 9.682827 11.445793 3.501049 8.947061 48 H 4.858204 7.650199 9.798813 3.502963 7.255033 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934287 4.638758 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597618 25 C 5.687405 3.498113 4.296533 6.631042 6.185483 26 C 6.196922 6.730850 8.383474 6.644478 4.749359 27 C 5.242610 5.840005 7.099706 5.413403 4.136185 28 C 7.390584 7.856035 9.488037 7.724273 5.998895 29 C 6.607682 7.104837 8.370371 6.689972 5.524623 30 C 7.574717 8.026871 9.489839 7.751238 6.330706 31 C 8.951730 9.348256 10.790287 9.061104 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022419 45 H 6.384859 6.909140 8.651802 6.950496 4.881176 46 H 4.590372 5.244191 6.256799 4.654003 3.728595 47 H 8.329751 8.756527 10.470760 8.698837 6.895259 48 H 7.068121 7.532757 8.616787 7.017730 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591490 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221421 25 C 4.972003 4.410593 7.279359 5.656805 5.155039 26 C 9.167891 9.211531 2.517488 10.536942 10.579181 27 C 8.153785 7.632913 2.490905 9.461274 9.008465 28 C 10.364842 10.207632 3.789930 11.727265 11.589185 29 C 9.476045 8.802713 3.773090 10.767137 10.168912 30 C 10.511092 10.032139 4.287210 11.839924 11.410736 31 C 11.858175 11.251394 5.718908 13.173081 12.621011 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606082 38 H 4.047306 2.925770 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401916 43 H 7.622851 8.392989 2.219315 8.962916 9.643482 44 H 5.862602 4.970527 7.982506 6.447434 5.625537 45 H 9.291754 9.602745 2.749722 10.662279 10.943902 46 H 7.394428 6.676397 2.679860 8.657715 8.040730 47 H 11.294667 11.236331 4.664060 12.665494 12.616454 48 H 9.813430 8.882852 4.639856 11.050959 10.217120 21 22 23 24 25 21 C 0.000000 22 C 6.939876 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711971 7.948393 0.000000 26 C 8.877209 3.035533 11.155168 1.407115 9.067926 27 C 7.977346 3.786963 9.813492 1.406565 7.738790 28 C 9.904027 4.421827 12.262283 2.431996 9.878271 29 C 9.103217 4.971238 11.050366 2.432367 8.668860 30 C 10.013351 5.234326 12.222434 2.813037 9.702582 31 C 11.233152 6.642328 13.495424 4.244750 10.769651 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878615 6.150667 4.666774 3.883867 34 H 2.655749 4.670650 5.116851 6.078348 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704293 5.724639 5.156100 5.649567 3.172739 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016718 6.404863 41 H 5.822752 9.490291 2.146821 9.898796 5.619301 42 H 1.080736 7.009629 5.209697 8.222033 3.157343 43 H 7.687292 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543543 6.314244 8.509143 1.081153 45 H 9.040838 2.737799 11.398051 2.167582 9.458941 46 H 7.373338 4.053388 8.911927 2.150086 7.029066 47 H 10.757146 5.080140 13.251013 3.414197 10.791283 48 H 9.418645 5.912398 11.202698 3.414756 8.755746 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751451 4.969842 6.850358 6.206445 7.053713 34 H 7.111154 6.530311 8.327099 7.835518 8.654858 35 H 6.278475 4.732856 7.223821 5.923413 7.078353 36 H 7.726443 6.404369 8.791226 7.649922 8.764957 37 H 6.548058 5.585575 7.652552 6.843489 7.788471 38 H 6.978003 5.294886 7.828803 6.367313 7.569195 39 H 8.874041 7.086659 9.762544 8.163973 9.453059 40 H 11.187057 10.279568 12.426384 11.612949 12.629386 41 H 11.281848 9.556418 12.219911 10.639972 11.934473 42 H 9.202234 8.531760 10.309930 9.714334 10.550351 43 H 2.925389 4.330671 4.264608 5.333171 5.312875 44 H 9.625780 8.149239 10.322739 8.955485 10.020539 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371000 3.258469 0.000000 34 H 10.015319 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551941 1.775492 37 H 9.102878 2.479090 4.868258 4.902487 1.773788 38 H 8.734736 4.050846 2.617917 3.475170 3.509057 39 H 10.603445 4.332202 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160431 4.656749 6.460748 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816760 4.953045 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728045 5.461432 5.941634 44 H 10.988777 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864846 5.947511 7.128822 6.743559 46 H 4.604688 5.593550 4.493797 6.030752 3.873506 47 H 2.681454 8.978770 7.732675 9.162541 8.243661 48 H 2.681888 8.068778 6.699138 8.357992 6.136587 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381973 4.737901 43 H 6.825423 5.583467 6.725467 8.406024 9.388541 44 H 7.341776 8.396521 3.699606 4.735682 7.230593 45 H 8.036336 6.761517 7.502162 9.376742 11.223377 46 H 5.574403 4.970684 4.392904 6.073568 9.528899 47 H 9.776809 8.567560 8.855651 10.818034 13.326404 48 H 7.894953 7.254262 6.452398 8.137894 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685637 0.000000 44 H 5.904998 4.173174 9.360453 0.000000 45 H 11.717493 9.243588 2.261378 10.099034 0.000000 46 H 8.541893 7.991289 4.803785 7.415931 4.302299 47 H 13.269024 11.115790 4.711870 11.241893 2.453859 48 H 10.584788 10.119101 6.354713 8.923415 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375239883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2855 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2364 2257. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000644 -0.000002667 -0.000001934 2 9 0.000000410 -0.000002380 -0.000000529 3 9 -0.000000051 0.000000570 -0.000000095 4 8 -0.000000248 0.000001266 0.000000516 5 7 -0.000000066 -0.000001032 0.000002447 6 7 0.000000162 -0.000000055 -0.000001279 7 7 -0.000000525 0.000000132 0.000003491 8 7 -0.000000476 -0.000001096 0.000004637 9 7 -0.000000390 0.000002909 -0.000000046 10 6 0.000000001 -0.000000039 0.000000122 11 6 0.000000229 -0.000000399 -0.000001495 12 6 -0.000000016 -0.000001211 0.000001170 13 6 0.000000024 0.000000103 0.000000006 14 6 0.000000191 0.000000879 -0.000002527 15 6 0.000000281 -0.000000900 -0.000001451 16 6 0.000000149 -0.000001038 -0.000000369 17 6 -0.000000269 0.000001420 0.000000308 18 6 0.000000248 -0.000000841 -0.000001249 19 6 0.000000127 -0.000000929 -0.000000376 20 6 -0.000000251 0.000001596 0.000000320 21 6 -0.000000108 -0.000002010 0.000003476 22 6 0.000000496 -0.000002240 -0.000001723 23 6 -0.000000010 0.000000437 -0.000000086 24 6 0.000000109 -0.000000028 -0.000001092 25 6 -0.000000506 -0.000000050 0.000004560 26 6 0.000000330 -0.000000691 -0.000001242 27 6 -0.000000112 0.000001442 -0.000000678 28 6 0.000000131 0.000000071 -0.000001064 29 6 -0.000000208 0.000002188 -0.000000333 30 6 -0.000000121 0.000001500 -0.000000525 31 6 -0.000000290 0.000002272 -0.000000267 32 1 0.000000401 -0.000001328 -0.000001847 33 1 0.000000003 -0.000001327 0.000001256 34 1 0.000000214 -0.000002346 0.000000828 35 1 0.000000033 0.000001806 -0.000002189 36 1 0.000000152 0.000001208 -0.000002567 37 1 0.000000371 0.000000577 -0.000003616 38 1 -0.000000356 0.000001294 0.000001564 39 1 -0.000000385 0.000002333 0.000000581 40 1 0.000000325 -0.000001846 -0.000000615 41 1 -0.000000406 0.000002638 0.000000515 42 1 -0.000000028 -0.000002956 0.000003177 43 1 0.000000621 -0.000003033 -0.000001915 44 1 -0.000000785 0.000000858 0.000005387 45 1 0.000000433 -0.000001819 -0.000001637 46 1 -0.000000213 0.000001942 -0.000000460 47 1 0.000000187 -0.000000482 -0.000001170 48 1 -0.000000451 0.000003301 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005387 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000028 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= 1.36D-11 DEPred=-2.10D-11 R=-6.49D-01 Trust test=-6.49D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.24420486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.64898 0.35102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 -0.00000 0.00000 0.00000 2.45579 R11 2.61714 0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 -0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 -0.00000 0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 0.00000 2.85820 R21 2.06579 0.00000 -0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 -0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.869202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785098 2.573012 2 9 0 -3.575943 -1.125956 1.748580 3 9 0 -7.051386 -1.125028 -1.411086 4 8 0 -0.882150 0.266444 -1.285300 5 7 0 -2.115593 2.064143 0.705501 6 7 0 1.549897 -1.023392 0.242606 7 7 0 -1.794348 2.768369 -0.415995 8 7 0 -3.442157 3.817347 0.726063 9 7 0 8.661461 1.011299 -1.651984 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578995 0.258528 12 6 0 -1.436426 0.809747 1.008315 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817065 -2.549932 -0.934188 15 6 0 0.478254 -1.405635 0.870541 16 6 0 -3.986880 -0.904013 0.469162 17 6 0 -3.548266 -0.266483 -1.777161 18 6 0 2.663828 -0.995031 1.065034 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886036 -0.481839 -2.108332 21 6 0 -3.098641 2.706279 1.366358 22 6 0 2.423530 -1.376948 2.363746 23 6 0 -5.753535 -0.911338 -1.112615 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620987 3.804830 -0.356635 26 6 0 5.141462 -0.594430 1.261490 27 6 0 4.024928 -0.131251 -0.833886 28 6 0 6.350350 -0.188753 0.714251 29 6 0 5.229255 0.276363 -1.392271 30 6 0 6.403537 0.251197 -0.620689 31 6 0 7.648666 0.670270 -1.189754 32 1 0 -1.535273 -2.019416 1.026506 33 1 0 -0.376974 1.023145 1.163581 34 1 0 -1.864327 0.423983 1.932568 35 1 0 -0.165978 -2.147802 -1.711271 36 1 0 -1.809387 -2.719929 -1.358779 37 1 0 -0.415360 -3.512139 -0.605505 38 1 0 -1.066910 1.224729 -1.353727 39 1 0 -2.850961 0.060754 -2.538579 40 1 0 -6.007417 -1.468687 0.964110 41 1 0 -5.253122 -0.322704 -3.115597 42 1 0 -3.519735 2.338868 2.291388 43 1 0 3.112712 -1.438319 3.192793 44 1 0 -2.623626 4.572576 -1.117852 45 1 0 5.124512 -0.935455 2.290781 46 1 0 3.117010 -0.112175 -1.424312 47 1 0 7.255027 -0.211769 1.311696 48 1 0 5.267187 0.615095 -2.421839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155645 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016601 4.798462 6.617038 2.801326 1.362676 8 N 7.243447 5.049721 6.482361 4.817482 2.198617 9 N 9.385264 12.879663 15.859239 9.579654 11.082017 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743184 2.978669 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103213 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686007 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043799 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188021 5.226920 6.624423 25 C 7.160299 5.445781 6.711468 4.050451 2.100844 26 C 4.724800 8.747167 12.493589 6.596298 7.748677 27 C 4.999353 8.088993 11.135775 4.943820 6.700408 28 C 6.102536 10.023944 13.601477 7.517610 8.760582 29 C 6.319481 9.453198 12.360356 6.112349 7.844973 30 C 6.795677 10.348913 13.548198 7.315953 8.810285 31 C 8.223336 11.741042 14.810929 8.540903 10.043686 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341909 3.897981 7.469359 2.612435 2.077573 34 H 3.490565 2.316417 6.362785 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913713 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238466 6.766760 44 H 8.093214 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719414 12.727618 7.093159 7.995613 46 H 4.932211 7.476002 10.218724 4.019447 6.054139 47 H 6.799630 10.878259 14.591815 8.554925 9.662079 48 H 7.142311 9.930991 12.481862 6.263196 8.147725 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674217 12.650161 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586758 2.448054 3.626056 10.444383 1.555467 13 C 4.697324 3.474568 4.468205 11.870335 1.542534 14 C 3.052487 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967197 2.584976 17 C 5.535669 3.760229 4.791143 12.277044 2.560811 18 C 1.384932 6.019299 7.781834 6.883250 4.474004 19 C 6.878147 5.297678 5.323386 14.271504 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064830 2.209483 1.327574 12.259011 3.632192 22 C 2.321093 6.534609 8.004311 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714891 8.607162 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695100 4.164699 26 C 3.757856 7.888463 9.665866 4.843251 6.870238 27 C 2.842627 6.515091 8.589658 4.844805 5.639264 28 C 4.895245 8.738314 10.580272 3.518583 7.969275 29 C 4.230823 7.516264 9.603088 3.519604 6.931634 30 C 5.091923 8.578075 10.557881 2.596063 8.003278 31 C 6.489617 9.704187 11.686779 1.164350 9.321738 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957928 2.747693 4.170651 9.466829 2.167435 34 H 4.075265 3.319155 3.931936 11.134907 2.198860 35 H 2.833047 5.338358 7.228897 9.375879 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282589 6.432908 8.040892 10.195356 3.518846 38 H 3.801316 1.947134 4.085216 9.735282 1.947685 39 H 5.317698 3.599024 5.011924 11.585571 2.724557 40 H 7.604725 6.132478 5.880424 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418993 3.239036 2.154567 12.872224 4.037363 43 H 3.364248 7.402623 8.756317 7.762802 5.882144 44 H 7.112242 2.106055 2.154156 11.845723 5.001516 45 H 4.120756 8.301541 9.920952 5.643160 7.162973 46 H 2.462676 5.782359 7.942790 5.661710 4.860382 47 H 5.860905 9.682837 11.445806 3.501049 8.947064 48 H 4.858204 7.650181 9.798794 3.502963 7.255028 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242208 4.770086 2.452464 23 C 5.093241 5.108611 2.803935 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730856 8.383476 6.644475 4.749359 27 C 5.242610 5.839998 7.099703 5.413407 4.136185 28 C 7.390584 7.856039 9.488038 7.724270 5.998895 29 C 6.607682 7.104831 8.370368 6.689976 5.524623 30 C 7.574717 8.026870 9.489838 7.751239 6.330706 31 C 8.951730 9.348254 10.790286 9.061105 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107560 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384858 6.909151 8.651805 6.950490 4.881175 46 H 4.590373 5.244177 6.256794 4.654012 3.728596 47 H 8.329751 8.756535 10.470763 8.698832 6.895259 48 H 7.068121 7.532746 8.616783 7.017736 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855403 4.591490 5.043049 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972002 4.410593 7.279360 5.656805 5.155039 26 C 9.167893 9.211533 2.517488 10.536944 10.579183 27 C 8.153782 7.632911 2.490905 9.461272 9.008463 28 C 10.364844 10.207633 3.789930 11.727266 11.589186 29 C 9.476042 8.802710 3.773090 10.767135 10.168910 30 C 10.511092 10.032138 4.287210 11.839923 11.410735 31 C 11.858174 11.251393 5.718907 13.173080 12.621010 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513113 3.650921 5.485966 5.770791 34 H 2.900062 4.132128 4.823941 4.176735 5.126413 35 H 4.571716 3.870863 4.128505 5.593716 5.021159 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551152 4.660704 4.313692 5.515865 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131289 4.441386 5.401916 43 H 7.622851 8.392990 2.219315 8.962917 9.643482 44 H 5.862602 4.970527 7.982506 6.447434 5.625537 45 H 9.291757 9.602748 2.749722 10.662282 10.943904 46 H 7.394424 6.676392 2.679860 8.657711 8.040726 47 H 11.294669 11.236333 4.664060 12.665496 12.616456 48 H 9.813426 8.882848 4.639856 11.050955 10.217117 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711971 7.948393 0.000000 26 C 8.877217 3.035533 11.155169 1.407115 9.067934 27 C 7.977336 3.786963 9.813490 1.406565 7.738778 28 C 9.904034 4.421827 12.262284 2.431996 9.878278 29 C 9.103208 4.971237 11.050364 2.432367 8.668848 30 C 10.013349 5.234326 12.222434 2.813037 9.702580 31 C 11.233150 6.642327 13.495423 4.244750 10.769648 32 H 4.989170 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878616 6.150667 4.666774 3.883867 34 H 2.655749 4.670651 5.116851 6.078348 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346022 6.429292 6.650976 37 H 7.053862 4.629772 5.959651 5.384817 7.646226 38 H 3.704292 5.724640 5.156101 5.649567 3.172738 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009631 5.209697 8.222033 3.157343 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543544 6.314244 8.509143 1.081153 45 H 9.040854 2.737800 11.398053 2.167582 9.458957 46 H 7.373319 4.053388 8.911924 2.150086 7.029045 47 H 10.757158 5.080140 13.251015 3.414197 10.791295 48 H 9.418628 5.912397 11.202695 3.414756 8.755727 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751459 4.969834 6.850363 6.206438 7.053712 34 H 7.111160 6.530305 8.327104 7.835513 8.654857 35 H 6.278471 4.732861 7.223819 5.923418 7.078354 36 H 7.726439 6.404374 8.791223 7.649926 8.764958 37 H 6.548052 5.585582 7.652548 6.843496 7.788472 38 H 6.978008 5.294878 7.828806 6.367306 7.569193 39 H 8.874043 7.086657 9.762545 8.163970 9.453058 40 H 11.187058 10.279566 12.426385 11.612947 12.629385 41 H 11.281849 9.556416 12.219912 10.639971 11.934472 42 H 9.202243 8.531751 10.309937 9.714325 10.550350 43 H 2.925390 4.330671 4.264608 5.333170 5.312874 44 H 9.625789 8.149227 10.322746 8.955473 10.020536 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258469 0.000000 34 H 10.015318 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551941 1.775492 37 H 9.102879 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050846 2.617917 3.475170 3.509058 39 H 10.603444 4.332202 4.555524 4.593097 3.573695 40 H 13.989384 4.506359 6.160430 4.656748 6.460748 41 H 13.082470 5.818785 6.625669 6.125802 5.584098 42 H 11.816757 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728046 5.461434 5.941634 44 H 10.988773 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864845 5.947524 7.128833 6.743552 46 H 4.604688 5.593551 4.493780 6.030740 3.873517 47 H 2.681454 8.978769 7.732684 9.162548 8.243657 48 H 2.681888 8.068778 6.699126 8.357982 6.136594 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548891 6.314824 4.798240 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737901 43 H 6.825423 5.583466 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699605 4.735682 7.230593 45 H 8.036330 6.761506 7.502170 9.376744 11.223379 46 H 5.574411 4.970698 4.392890 6.073564 9.528895 47 H 9.776805 8.567553 8.855657 10.818036 13.326406 48 H 7.894959 7.254273 6.452387 8.137890 11.955061 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904999 4.173174 9.360454 0.000000 45 H 11.717495 9.243604 2.261379 10.099051 0.000000 46 H 8.541889 7.991272 4.803784 7.415909 4.302299 47 H 13.269026 11.115802 4.711871 11.241906 2.453859 48 H 10.584785 10.119085 6.354712 8.923394 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375758536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1352 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2510 994. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000603 -0.000002680 -0.000001929 2 9 0.000000382 -0.000002377 -0.000000567 3 9 -0.000000058 0.000000572 -0.000000099 4 8 -0.000000232 0.000001235 0.000000524 5 7 -0.000000118 -0.000001081 0.000002581 6 7 0.000000164 -0.000000056 -0.000001222 7 7 -0.000000484 0.000000183 0.000003402 8 7 -0.000000411 -0.000001204 0.000004647 9 7 -0.000000439 0.000002891 -0.000000023 10 6 -0.000000004 -0.000000060 0.000000098 11 6 0.000000234 -0.000000403 -0.000001476 12 6 0.000000020 -0.000001261 0.000001178 13 6 -0.000000004 0.000000098 0.000000012 14 6 0.000000196 0.000000884 -0.000002524 15 6 0.000000300 -0.000000899 -0.000001484 16 6 0.000000158 -0.000001046 -0.000000333 17 6 -0.000000241 0.000001426 0.000000321 18 6 0.000000271 -0.000000819 -0.000001336 19 6 0.000000158 -0.000000927 -0.000000356 20 6 -0.000000250 0.000001602 0.000000295 21 6 -0.000000158 -0.000001916 0.000003447 22 6 0.000000517 -0.000002226 -0.000001742 23 6 -0.000000039 0.000000423 -0.000000070 24 6 0.000000127 -0.000000033 -0.000001080 25 6 -0.000000575 0.000000042 0.000004570 26 6 0.000000228 -0.000000693 -0.000001268 27 6 -0.000000139 0.000001408 -0.000000606 28 6 0.000000104 0.000000029 -0.000000920 29 6 -0.000000340 0.000002172 -0.000000397 30 6 -0.000000181 0.000001481 -0.000000509 31 6 -0.000000045 0.000002356 -0.000000377 32 1 0.000000407 -0.000001321 -0.000001853 33 1 0.000000020 -0.000001318 0.000001256 34 1 0.000000215 -0.000002340 0.000000821 35 1 0.000000032 0.000001806 -0.000002189 36 1 0.000000154 0.000001208 -0.000002567 37 1 0.000000370 0.000000580 -0.000003618 38 1 -0.000000371 0.000001301 0.000001569 39 1 -0.000000380 0.000002340 0.000000575 40 1 0.000000321 -0.000001847 -0.000000619 41 1 -0.000000411 0.000002641 0.000000508 42 1 -0.000000002 -0.000002952 0.000003141 43 1 0.000000632 -0.000003034 -0.000001896 44 1 -0.000000778 0.000000841 0.000005397 45 1 0.000000442 -0.000001792 -0.000001640 46 1 -0.000000191 0.000001928 -0.000000465 47 1 0.000000222 -0.000000456 -0.000001162 48 1 -0.000000428 0.000003294 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005397 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000019 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= -4.55D-12 DEPred=-3.87D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.71771109D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 -0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 -0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 -0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79575 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 0.00000 0.00000 -0.00000 -0.00000 3.12174 D9 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 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3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92236 0.00000 0.00000 0.00000 0.00000 -0.92236 D31 1.25291 -0.00000 0.00000 0.00000 0.00000 1.25291 D32 -2.98310 -0.00000 0.00000 0.00000 0.00000 -2.98310 D33 -2.99005 0.00000 0.00000 0.00000 0.00000 -2.99005 D34 -0.81478 0.00000 0.00000 0.00000 0.00000 -0.81478 D35 1.23240 0.00000 0.00000 0.00000 0.00000 1.23240 D36 1.17194 -0.00000 0.00000 0.00000 0.00000 1.17194 D37 -2.93598 -0.00000 0.00000 0.00000 0.00000 -2.93598 D38 -0.88880 -0.00000 0.00000 0.00000 0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 -0.00000 0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03654 0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D43 1.11043 -0.00000 0.00000 -0.00000 -0.00000 1.11043 D44 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 0.00000 0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 0.00000 0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 0.00000 0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08110 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12105 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96327 -0.00000 0.00000 -0.00000 -0.00000 1.96327 D64 -1.21808 -0.00000 0.00000 -0.00000 -0.00000 -1.21808 D65 -2.13021 -0.00000 0.00000 -0.00000 -0.00000 -2.13021 D66 0.97162 0.00000 0.00000 -0.00000 -0.00000 0.97162 D67 -0.07371 -0.00000 0.00000 -0.00000 -0.00000 -0.07372 D68 3.02812 0.00000 0.00000 -0.00000 -0.00000 3.02812 D69 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D71 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D72 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D73 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12971 -0.00000 0.00000 -0.00000 -0.00000 -3.12971 D77 -3.13884 -0.00000 0.00000 -0.00000 -0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D80 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13865 0.00000 0.00000 -0.00000 -0.00000 -3.13865 D87 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D88 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D89 -3.07700 -0.00000 0.00000 -0.00001 -0.00001 -3.07701 D90 0.06525 -0.00000 0.00000 -0.00001 -0.00001 0.06524 D91 0.06713 -0.00000 0.00000 -0.00001 -0.00001 0.06712 D92 -3.07381 -0.00000 0.00000 -0.00001 -0.00001 -3.07382 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D102 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.630458D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785100 2.573010 2 9 0 -3.575943 -1.125959 1.748579 3 9 0 -7.051387 -1.125025 -1.411087 4 8 0 -0.882150 0.266445 -1.285300 5 7 0 -2.115592 2.064143 0.705504 6 7 0 1.549896 -1.023392 0.242604 7 7 0 -1.794347 2.768370 -0.415991 8 7 0 -3.442155 3.817346 0.726068 9 7 0 8.661461 1.011298 -1.651985 10 6 0 -1.571930 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258526 12 6 0 -1.436426 0.809745 1.008316 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549931 -0.934192 15 6 0 0.478253 -1.405637 0.870540 16 6 0 -3.986880 -0.904014 0.469161 17 6 0 -3.548266 -0.266480 -1.777161 18 6 0 2.663828 -0.995032 1.065033 19 6 0 -5.327197 -1.132324 0.191430 20 6 0 -4.886036 -0.481836 -2.108332 21 6 0 -3.098640 2.706278 1.366361 22 6 0 2.423529 -1.376950 2.363745 23 6 0 -5.753536 -0.911336 -1.112616 24 6 0 3.958285 -0.571921 0.500202 25 6 0 -2.620985 3.804831 -0.356630 26 6 0 5.141459 -0.594415 1.261494 27 6 0 4.024931 -0.131265 -0.833891 28 6 0 6.350347 -0.188739 0.714255 29 6 0 5.229258 0.276349 -1.392276 30 6 0 6.403537 0.251197 -0.620690 31 6 0 7.648666 0.670269 -1.189755 32 1 0 -1.535273 -2.019418 1.026504 33 1 0 -0.376974 1.023142 1.163582 34 1 0 -1.864327 0.423980 1.932569 35 1 0 -0.165978 -2.147800 -1.711273 36 1 0 -1.809387 -2.719928 -1.358782 37 1 0 -0.415360 -3.512139 -0.605510 38 1 0 -1.066910 1.224730 -1.353726 39 1 0 -2.850962 0.060758 -2.538578 40 1 0 -6.007417 -1.468689 0.964108 41 1 0 -5.253123 -0.322699 -3.115597 42 1 0 -3.519734 2.338866 2.291391 43 1 0 3.112712 -1.438322 3.192792 44 1 0 -2.623623 4.572578 -1.117846 45 1 0 5.124507 -0.935428 2.290789 46 1 0 3.117014 -0.112200 -1.424321 47 1 0 7.255022 -0.211743 1.311704 48 1 0 5.267191 0.615070 -2.421848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668647 4.289491 6.325463 0.000000 5 N 5.155644 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759400 3.148495 4.814868 7 N 6.016599 4.798463 6.617039 2.801326 1.362676 8 N 7.243446 5.049723 6.482362 4.817481 2.198617 9 N 9.385265 12.879664 15.859240 9.579654 11.082017 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406073 3.868410 12 C 3.743183 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381494 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157605 7.872741 3.048639 4.335278 16 C 5.267596 1.361999 3.602135 3.753326 3.516750 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560272 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043798 3.880715 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932495 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188021 5.226920 6.624422 25 C 7.160298 5.445782 6.711469 4.050451 2.100844 26 C 4.724800 8.747165 12.493588 6.596295 7.748667 27 C 4.999353 8.088996 11.135776 4.943823 6.700415 28 C 6.102536 10.023943 13.601477 7.517608 8.760574 29 C 6.319481 9.453201 12.360357 6.112352 7.844980 30 C 6.795677 10.348913 13.548198 7.315953 8.810284 31 C 8.223336 11.741043 14.810929 8.540904 10.043686 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341907 3.897982 7.469360 2.612435 2.077573 34 H 3.490564 2.316419 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479509 3.127873 5.219423 37 H 3.803964 4.607046 7.098177 3.867519 5.975321 38 H 5.274526 4.630905 6.429509 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950927 3.507537 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238466 6.766758 44 H 8.093213 6.449545 7.221756 4.647962 3.142443 45 H 4.454132 8.719411 12.727616 7.093155 7.995598 46 H 4.932211 7.476007 10.218726 4.019455 6.054154 47 H 6.799630 10.878256 14.591813 8.554921 9.662067 48 H 7.142311 9.930995 12.481864 6.263201 8.147737 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674216 12.650160 0.000000 10 C 3.247228 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626056 10.444383 1.555467 13 C 4.697324 3.474569 4.468205 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542696 4.367734 4.759618 12.967198 2.584977 17 C 5.535669 3.760230 4.791143 12.277045 2.560811 18 C 1.384932 6.019297 7.781832 6.883251 4.474003 19 C 6.878147 5.297679 5.323388 14.271505 3.879441 20 C 6.873239 4.794413 5.348044 13.637169 3.858662 21 C 6.064830 2.209483 1.327574 12.259011 3.632192 22 C 2.321093 6.534606 8.004308 7.793690 4.859773 23 C 7.428950 5.449835 5.575274 14.552648 4.346410 24 C 2.463842 6.714888 8.607160 5.409099 5.579327 25 C 6.408360 1.327067 1.358938 11.695099 4.164699 26 C 3.757856 7.888453 9.665855 4.843251 6.870235 27 C 2.842627 6.515099 8.589667 4.844805 5.639267 28 C 4.895245 8.738305 10.580262 3.518583 7.969272 29 C 4.230823 7.516270 9.603096 3.519605 6.931636 30 C 5.091923 8.578074 10.557880 2.596063 8.003278 31 C 6.489618 9.704186 11.686778 1.164350 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170652 9.466829 2.167435 34 H 4.075265 3.319155 3.931936 11.134908 2.198860 35 H 2.833047 5.338358 7.228896 9.375878 2.851616 36 H 4.089921 5.568707 7.053261 11.119652 2.787020 37 H 3.282589 6.432908 8.040892 10.195355 3.518846 38 H 3.801316 1.947134 4.085216 9.735282 1.947685 39 H 5.317698 3.599024 5.011923 11.585571 2.724557 40 H 7.604725 6.132479 5.880425 15.105306 4.740463 41 H 7.619026 5.367095 5.931101 14.054798 4.728656 42 H 6.418992 3.239036 2.154567 12.872224 4.037363 43 H 3.364248 7.402620 8.756315 7.762803 5.882143 44 H 7.112241 2.106055 2.154156 11.845722 5.001516 45 H 4.120757 8.301525 9.920933 5.643160 7.162969 46 H 2.462675 5.782376 7.942808 5.661711 4.860388 47 H 5.860905 9.682824 11.445791 3.501050 8.947060 48 H 4.858204 7.650195 9.798809 3.502963 7.255032 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638758 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364138 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196922 6.730850 8.383474 6.644478 4.749359 27 C 5.242610 5.840004 7.099705 5.413403 4.136185 28 C 7.390584 7.856034 9.488036 7.724273 5.998895 29 C 6.607682 7.104836 8.370370 6.689972 5.524622 30 C 7.574717 8.026870 9.489838 7.751238 6.330706 31 C 8.951730 9.348255 10.790286 9.061104 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775409 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421965 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524526 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098840 7.350341 7.022419 45 H 6.384859 6.909139 8.651802 6.950496 4.881176 46 H 4.590372 5.244189 6.256798 4.654003 3.728595 47 H 8.329751 8.756526 10.470760 8.698837 6.895259 48 H 7.068120 7.532755 8.616786 7.017730 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349848 6.855401 4.591491 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221420 25 C 4.972004 4.410593 7.279358 5.656806 5.155039 26 C 9.167891 9.211531 2.517488 10.536942 10.579181 27 C 8.153785 7.632913 2.490905 9.461274 9.008465 28 C 10.364842 10.207631 3.789930 11.727264 11.589185 29 C 9.476044 8.802712 3.773090 10.767137 10.168911 30 C 10.511092 10.032138 4.287210 11.839923 11.410735 31 C 11.858175 11.251393 5.718908 13.173081 12.621010 32 H 2.750480 3.871107 4.322418 3.982835 4.839315 33 H 4.150612 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036141 5.372132 4.159163 3.877713 37 H 4.551153 4.660705 4.313692 5.515866 5.606082 38 H 4.047306 2.925770 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831330 7.131288 4.441386 5.401916 43 H 7.622851 8.392989 2.219315 8.962916 9.643482 44 H 5.862603 4.970527 7.982504 6.447435 5.625538 45 H 9.291754 9.602745 2.749722 10.662279 10.943902 46 H 7.394428 6.676396 2.679860 8.657714 8.040729 47 H 11.294667 11.236331 4.664060 12.665494 12.616454 48 H 9.813429 8.882851 4.639856 11.050958 10.217119 21 22 23 24 25 21 C 0.000000 22 C 6.939876 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726475 5.711972 7.948391 0.000000 26 C 8.877207 3.035533 11.155167 1.407115 9.067923 27 C 7.977344 3.786963 9.813491 1.406565 7.738787 28 C 9.904025 4.421827 12.262283 2.431996 9.878268 29 C 9.103215 4.971238 11.050365 2.432367 8.668856 30 C 10.013349 5.234326 12.222434 2.813037 9.702578 31 C 11.233150 6.642328 13.495423 4.244750 10.769647 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878614 6.150667 4.666773 3.883867 34 H 2.655749 4.670650 5.116851 6.078347 4.152483 35 H 6.452473 4.889328 5.753958 4.937972 6.579965 36 H 6.207439 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704292 5.724639 5.156100 5.649566 3.172738 39 H 4.723205 7.343026 3.376873 7.483336 4.339570 40 H 5.104227 8.546827 2.165152 10.016717 6.404864 41 H 5.822752 9.490290 2.146821 9.898795 5.619302 42 H 1.080737 7.009629 5.209697 8.222032 3.157344 43 H 7.687291 1.079842 9.870390 2.952233 8.541916 44 H 3.143247 8.543541 6.314245 8.509140 1.081153 45 H 9.040837 2.737799 11.398051 2.167582 9.458939 46 H 7.373336 4.053388 8.911927 2.150086 7.029063 47 H 10.757144 5.080140 13.251013 3.414197 10.791280 48 H 9.418642 5.912398 11.202697 3.414756 8.755742 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101350 7.541877 8.419836 33 H 5.751450 4.969841 6.850357 6.206444 7.053711 34 H 7.111154 6.530310 8.327099 7.835517 8.654857 35 H 6.278475 4.732857 7.223822 5.923414 7.078353 36 H 7.726443 6.404369 8.791226 7.649923 8.764957 37 H 6.548058 5.585575 7.652552 6.843490 7.788471 38 H 6.978003 5.294884 7.828802 6.367311 7.569193 39 H 8.874041 7.086658 9.762543 8.163972 9.453058 40 H 11.187057 10.279568 12.426384 11.612949 12.629385 41 H 11.281848 9.556417 12.219910 10.639971 11.934472 42 H 9.202233 8.531758 10.309929 9.714332 10.550350 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625777 8.149235 10.322735 8.955481 10.020534 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258469 0.000000 34 H 10.015318 2.626676 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551942 1.775492 37 H 9.102879 2.479090 4.868258 4.902487 1.773788 38 H 8.734735 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332203 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160431 4.656749 6.460748 41 H 13.082470 5.818785 6.625669 6.125801 5.584099 42 H 11.816758 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728044 5.461432 5.941634 44 H 10.988772 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864847 5.947510 7.128822 6.743559 46 H 4.604688 5.593549 4.493795 6.030751 3.873506 47 H 2.681454 8.978770 7.732674 9.162540 8.243662 48 H 2.681888 8.068777 6.699136 8.357991 6.136587 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195155 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381973 4.737902 43 H 6.825423 5.583467 6.725467 8.406024 9.388541 44 H 7.341776 8.396521 3.699605 4.735682 7.230595 45 H 8.036336 6.761517 7.502161 9.376741 11.223377 46 H 5.574403 4.970684 4.392902 6.073567 9.528898 47 H 9.776809 8.567560 8.855650 10.818033 13.326404 48 H 7.894953 7.254262 6.452396 8.137893 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685637 0.000000 44 H 5.904999 4.173174 9.360451 0.000000 45 H 11.717493 9.243587 2.261378 10.099032 0.000000 46 H 8.541892 7.991287 4.803785 7.415928 4.302299 47 H 13.269024 11.115789 4.711870 11.241889 2.453859 48 H 10.584786 10.119098 6.354713 8.923410 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375336677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2536 2102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1650 1449. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000574 -0.000002640 -0.000001931 2 9 0.000000396 -0.000002362 -0.000000611 3 9 -0.000000074 0.000000567 -0.000000104 4 8 -0.000000222 0.000001273 0.000000497 5 7 -0.000000198 -0.000000991 0.000002627 6 7 0.000000151 -0.000000055 -0.000001216 7 7 -0.000000431 0.000000145 0.000003243 8 7 -0.000000415 -0.000001269 0.000004717 9 7 -0.000000358 0.000002919 -0.000000057 10 6 -0.000000004 -0.000000060 0.000000100 11 6 0.000000237 -0.000000406 -0.000001469 12 6 0.000000038 -0.000001284 0.000001175 13 6 -0.000000027 0.000000102 0.000000024 14 6 0.000000193 0.000000875 -0.000002541 15 6 0.000000318 -0.000000925 -0.000001472 16 6 0.000000177 -0.000001049 -0.000000287 17 6 -0.000000225 0.000001427 0.000000325 18 6 0.000000265 -0.000000788 -0.000001351 19 6 0.000000174 -0.000000925 -0.000000346 20 6 -0.000000256 0.000001604 0.000000278 21 6 -0.000000202 -0.000001914 0.000003461 22 6 0.000000516 -0.000002273 -0.000001717 23 6 -0.000000038 0.000000426 -0.000000066 24 6 0.000000149 -0.000000019 -0.000001083 25 6 -0.000000538 0.000000015 0.000004625 26 6 0.000000273 -0.000000687 -0.000001280 27 6 -0.000000098 0.000001427 -0.000000636 28 6 0.000000115 0.000000068 -0.000001051 29 6 -0.000000198 0.000002182 -0.000000317 30 6 -0.000000113 0.000001513 -0.000000560 31 6 -0.000000381 0.000002241 -0.000000230 32 1 0.000000405 -0.000001321 -0.000001850 33 1 0.000000017 -0.000001312 0.000001257 34 1 0.000000202 -0.000002346 0.000000820 35 1 0.000000024 0.000001806 -0.000002176 36 1 0.000000153 0.000001210 -0.000002566 37 1 0.000000363 0.000000584 -0.000003613 38 1 -0.000000356 0.000001303 0.000001579 39 1 -0.000000380 0.000002333 0.000000577 40 1 0.000000323 -0.000001847 -0.000000620 41 1 -0.000000417 0.000002640 0.000000501 42 1 0.000000003 -0.000002936 0.000003108 43 1 0.000000644 -0.000003037 -0.000001897 44 1 -0.000000774 0.000000836 0.000005390 45 1 0.000000440 -0.000001815 -0.000001643 46 1 -0.000000203 0.000001943 -0.000000462 47 1 0.000000201 -0.000000477 -0.000001170 48 1 -0.000000445 0.000003298 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005390 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000021 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 Trust test= 0.00D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-9.27472325D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87050 -0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 -0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 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2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 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-0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.627209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785096 2.573017 2 9 0 -3.575945 -1.125949 1.748583 3 9 0 -7.051385 -1.125031 -1.411088 4 8 0 -0.882148 0.266437 -1.285300 5 7 0 -2.115592 2.064145 0.705493 6 7 0 1.549896 -1.023391 0.242610 7 7 0 -1.794346 2.768365 -0.416006 8 7 0 -3.442152 3.817351 0.726049 9 7 0 8.661455 1.011310 -1.651985 10 6 0 -1.571929 -0.220247 -0.149367 11 6 0 -0.893978 -1.578996 0.258535 12 6 0 -1.436426 0.809749 1.008313 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817067 -2.549938 -0.934177 15 6 0 0.478254 -1.405635 0.870547 16 6 0 -3.986881 -0.904010 0.469163 17 6 0 -3.548263 -0.266490 -1.777162 18 6 0 2.663828 -0.995031 1.065036 19 6 0 -5.327198 -1.132321 0.191432 20 6 0 -4.886033 -0.481847 -2.108334 21 6 0 -3.098639 2.706285 1.366347 22 6 0 2.423532 -1.376949 2.363749 23 6 0 -5.753534 -0.911341 -1.112617 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620982 3.804829 -0.356649 26 6 0 5.141469 -0.594465 1.261478 27 6 0 4.024919 -0.131214 -0.833873 28 6 0 6.350355 -0.188785 0.714239 29 6 0 5.229245 0.276403 -1.392259 30 6 0 6.403533 0.251203 -0.620689 31 6 0 7.648662 0.670279 -1.189755 32 1 0 -1.535274 -2.019413 1.026515 33 1 0 -0.376975 1.023147 1.163580 34 1 0 -1.864329 0.423988 1.932566 35 1 0 -0.165979 -2.147812 -1.711261 36 1 0 -1.809389 -2.719935 -1.358767 37 1 0 -0.415364 -3.512144 -0.605490 38 1 0 -1.066907 1.224723 -1.353730 39 1 0 -2.850957 0.060743 -2.538580 40 1 0 -6.007419 -1.468682 0.964111 41 1 0 -5.253118 -0.322716 -3.115600 42 1 0 -3.519735 2.338878 2.291378 43 1 0 3.112716 -1.438317 3.192795 44 1 0 -2.623619 4.572572 -1.117869 45 1 0 5.124526 -0.935523 2.290759 46 1 0 3.116994 -0.112112 -1.424290 47 1 0 7.255039 -0.211828 1.311674 48 1 0 5.267169 0.615165 -2.421817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463827 0.000000 3 F 8.794693 4.697042 0.000000 4 O 4.668649 4.289491 6.325464 0.000000 5 N 5.155651 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759399 3.148492 4.814866 7 N 6.016605 4.798461 6.617037 2.801325 1.362676 8 N 7.243453 5.049722 6.482365 4.817482 2.198617 9 N 9.385264 12.879663 15.859234 9.579648 11.082008 10 C 3.912036 2.904925 5.695174 1.415275 2.498960 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743189 2.978669 6.412849 2.421378 1.458244 13 C 5.064397 2.381494 4.152692 2.433210 2.950441 14 C 3.921301 4.103213 6.412840 2.838925 5.066009 15 C 1.767061 4.157608 7.872741 3.048638 4.335280 16 C 5.267601 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278468 10.026637 4.437266 5.686008 19 C 6.570214 2.343426 2.353921 4.888326 4.560270 20 C 7.450217 4.123955 2.364018 4.155528 4.698408 21 C 6.043806 3.880714 6.165819 4.230475 1.347388 22 C 1.724365 6.036154 10.202299 5.190741 5.932502 23 C 7.535930 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657024 11.188020 5.226916 6.624422 25 C 7.160304 5.445781 6.711470 4.050451 2.100844 26 C 4.724800 8.747175 12.493590 6.596301 7.748694 27 C 4.999352 8.088987 11.135769 4.943806 6.700382 28 C 6.102536 10.023951 13.601478 7.517611 8.760595 29 C 6.319481 9.453193 12.360349 6.112336 7.844948 30 C 6.795676 10.348913 13.548194 7.315948 8.810279 31 C 8.223335 11.741042 14.810924 8.540897 10.043679 32 H 2.778626 2.341794 6.096664 3.316048 4.137060 33 H 3.341913 3.897981 7.469360 2.612436 2.077573 34 H 3.490572 2.316417 6.362785 3.368110 2.063723 35 H 4.398457 4.964130 6.967423 2.554005 5.232808 36 H 4.789701 3.913712 5.479505 3.127874 5.219421 37 H 3.803960 4.607045 7.098173 3.867520 5.975320 38 H 5.274528 4.630904 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507870 2.342911 3.883091 40 H 6.964487 2.577775 2.617161 5.859939 5.262515 41 H 8.406664 5.207530 2.604387 4.775194 5.490167 42 H 5.950935 3.507537 6.178955 4.903519 2.135913 43 H 2.456338 6.849928 11.162564 6.238466 6.766765 44 H 8.093218 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719427 12.727623 7.093168 7.995647 46 H 4.932210 7.475990 10.218714 4.019422 6.054092 47 H 6.799630 10.878269 14.591817 8.554930 9.662103 48 H 7.142310 9.930981 12.481852 6.263177 8.147686 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674206 12.650147 0.000000 10 C 3.247226 3.008716 4.535007 10.416177 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586757 2.448054 3.626055 10.444377 1.555466 13 C 4.697322 3.474567 4.468206 11.870331 1.542534 14 C 3.052489 5.432120 7.084476 10.150868 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367731 4.759619 12.967194 2.584977 17 C 5.535666 3.760229 4.791146 12.277038 2.560811 18 C 1.384932 6.019299 7.781834 6.883250 4.474004 19 C 6.878146 5.297676 5.323389 14.271501 3.879441 20 C 6.873237 4.794411 5.348048 13.637163 3.858662 21 C 6.064828 2.209484 1.327574 12.259000 3.632193 22 C 2.321093 6.534613 8.004316 7.793689 4.859776 23 C 7.428949 5.449832 5.575276 14.552643 4.346410 24 C 2.463842 6.714888 8.607159 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695086 4.164699 26 C 3.757855 7.888480 9.665886 4.843251 6.870243 27 C 2.842628 6.515061 8.589626 4.844805 5.639254 28 C 4.895244 8.738327 10.580287 3.518583 7.969278 29 C 4.230824 7.516234 9.603055 3.519604 6.931623 30 C 5.091923 8.578067 10.557871 2.596063 8.003275 31 C 6.489617 9.704177 11.686767 1.164350 9.321734 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957927 2.747694 4.170651 9.466824 2.167435 34 H 4.075266 3.319155 3.931936 11.134904 2.198860 35 H 2.833048 5.338358 7.228898 9.375882 2.851616 36 H 4.089922 5.568705 7.053261 11.119656 2.787020 37 H 3.282592 6.432908 8.040892 10.195364 3.518846 38 H 3.801312 1.947133 4.085216 9.735272 1.947684 39 H 5.317694 3.599023 5.011927 11.585563 2.724557 40 H 7.604725 6.132477 5.880426 15.105303 4.740463 41 H 7.619023 5.367094 5.931106 14.054791 4.728656 42 H 6.418992 3.239036 2.154567 12.872215 4.037364 43 H 3.364248 7.402627 8.756323 7.762801 5.882146 44 H 7.112238 2.106055 2.154156 11.845707 5.001516 45 H 4.120754 8.301575 9.920993 5.643160 7.162984 46 H 2.462678 5.782305 7.942735 5.661711 4.860363 47 H 5.860904 9.682861 11.445835 3.501049 8.947071 48 H 4.858205 7.650134 9.798742 3.502963 7.255013 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837468 4.511115 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480239 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859826 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472464 22 C 3.934288 4.638764 6.242210 4.770084 2.452465 23 C 5.093241 5.108611 2.803935 5.204378 6.558387 24 C 4.961558 5.591967 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631042 6.185483 26 C 6.196920 6.730871 8.383480 6.644467 4.749358 27 C 5.242611 5.839979 7.099694 5.413420 4.136186 28 C 7.390583 7.856050 9.488040 7.724265 5.998894 29 C 6.607683 7.104813 8.370360 6.689987 5.524623 30 C 7.574717 8.026867 9.489835 7.751241 6.330706 31 C 8.951730 9.348250 10.790282 9.061108 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426518 2.755106 3.806115 3.775409 39 H 3.787132 3.891318 2.134659 3.677836 4.985585 40 H 5.163069 5.107560 3.433475 5.631373 6.486654 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135834 2.885250 3.971678 6.450515 5.658979 43 H 4.968226 5.524533 7.246712 5.806100 3.512021 44 H 6.536661 4.482065 5.098840 7.350342 7.022419 45 H 6.384855 6.909177 8.651813 6.950473 4.881173 46 H 4.590376 5.244142 6.256779 4.654036 3.728597 47 H 8.329749 8.756553 10.470768 8.698822 6.895258 48 H 7.068123 7.532719 8.616770 7.017755 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824676 4.349851 6.855404 4.591492 5.043051 22 C 6.701233 7.351367 1.374866 8.053112 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850347 1.474339 9.307501 9.221418 25 C 4.972003 4.410595 7.279359 5.656806 5.155041 26 C 9.167898 9.211534 2.517488 10.536948 10.579183 27 C 8.153775 7.632901 2.490905 9.461266 9.008455 28 C 10.364847 10.207633 3.789930 11.727268 11.589186 29 C 9.476035 8.802700 3.773090 10.767128 10.168901 30 C 10.511090 10.032133 4.287209 11.839921 11.410730 31 C 11.858172 11.251387 5.718907 13.173077 12.621005 32 H 2.750481 3.871107 4.322418 3.982836 4.839316 33 H 4.150611 4.513114 3.650923 5.485966 5.770791 34 H 2.900061 4.132128 4.823944 4.176734 5.126412 35 H 4.571715 3.870861 4.128504 5.593714 5.021157 36 H 3.373482 3.036138 5.372131 4.159160 3.877709 37 H 4.551151 4.660702 4.313693 5.515863 5.606079 38 H 4.047307 2.925772 4.969520 5.108156 4.250592 39 H 3.356723 1.083086 6.671849 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749003 4.831333 7.131292 4.441388 5.401919 43 H 7.622856 8.392991 2.219315 8.962921 9.643484 44 H 5.862602 4.970529 7.982505 6.447435 5.625539 45 H 9.291767 9.602752 2.749721 10.662290 10.943908 46 H 7.394411 6.676377 2.679861 8.657700 8.040713 47 H 11.294676 11.236336 4.664059 12.665501 12.616457 48 H 9.813415 8.882835 4.639856 11.050945 10.217105 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126494 8.897546 0.000000 24 C 7.829241 2.544865 9.850676 0.000000 25 C 2.098493 7.726481 5.711973 7.948389 0.000000 26 C 8.877237 3.035534 11.155171 1.407115 9.067953 27 C 7.977309 3.786962 9.813482 1.406565 7.738745 28 C 9.904048 4.421827 12.262285 2.431996 9.878291 29 C 9.103180 4.971236 11.050356 2.432367 8.668814 30 C 10.013342 5.234325 12.222430 2.813037 9.702569 31 C 11.233141 6.642327 13.495419 4.244750 10.769636 32 H 4.989170 4.227658 4.857719 5.705385 6.083888 33 H 3.206482 3.878621 6.150667 4.666774 3.883867 34 H 2.655749 4.670658 5.116850 6.078350 4.152483 35 H 6.452474 4.889325 5.753956 4.937972 6.579966 36 H 6.207438 5.794684 4.346019 6.429293 6.650976 37 H 7.053862 4.629770 5.959649 5.384819 7.646226 38 H 3.704292 5.724640 5.156101 5.649562 3.172738 39 H 4.723208 7.343026 3.376873 7.483331 4.339573 40 H 5.104227 8.546832 2.165152 10.016718 6.404864 41 H 5.822755 9.490291 2.146821 9.898792 5.619304 42 H 1.080736 7.009638 5.209699 8.222033 3.157343 43 H 7.687299 1.079842 9.870393 2.952233 8.541922 44 H 3.143247 8.543547 6.314246 8.509138 1.081153 45 H 9.040893 2.737800 11.398058 2.167582 9.458995 46 H 7.373271 4.053386 8.911913 2.150086 7.028987 47 H 10.757185 5.080140 13.251018 3.414197 10.791322 48 H 9.418584 5.912396 11.202684 3.414756 8.755673 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751476 4.969812 6.850376 6.206419 7.053708 34 H 7.111176 6.530290 8.327116 7.835498 8.654855 35 H 6.278461 4.732875 7.223812 5.923430 7.078356 36 H 7.726432 6.404385 8.791217 7.649937 8.764960 37 H 6.548040 5.585603 7.652539 6.843516 7.788477 38 H 6.978015 5.294856 7.828811 6.367285 7.569185 39 H 8.874042 7.086645 9.762543 8.163959 9.453051 40 H 11.187063 10.279561 12.426389 11.612941 12.629384 41 H 11.281849 9.556407 12.219910 10.639961 11.934466 42 H 9.202263 8.531726 10.309952 9.714300 10.550345 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625807 8.149191 10.322759 8.955435 10.020524 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370994 3.258467 0.000000 34 H 10.015316 2.626674 1.778357 0.000000 35 H 8.323594 3.063800 4.285348 4.772424 0.000000 36 H 10.048723 2.501089 4.735474 4.551939 1.775492 37 H 9.102886 2.479090 4.868259 4.902486 1.773788 38 H 8.734726 4.050845 2.617916 3.475169 3.509059 39 H 10.603436 4.332203 4.555524 4.593096 3.573693 40 H 13.989382 4.506360 6.160430 4.656747 6.460747 41 H 13.082463 5.818786 6.625670 6.125801 5.584096 42 H 11.816750 4.953046 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728050 5.461441 5.941632 44 H 10.988758 7.016918 4.780255 5.205038 7.180228 45 H 4.589535 6.864842 5.947556 7.128861 6.743534 46 H 4.604688 5.593554 4.493740 6.030711 3.873545 47 H 2.681454 8.978768 7.732705 9.162568 8.243645 48 H 2.681888 8.068781 6.699096 8.357959 6.136615 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958311 6.157147 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798241 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381976 4.737903 43 H 6.825422 5.583464 6.725468 8.406024 9.388547 44 H 7.341776 8.396521 3.699605 4.735684 7.230594 45 H 8.036314 6.761480 7.502186 9.376747 11.223388 46 H 5.574432 4.970736 4.392851 6.073547 9.528885 47 H 9.776795 8.567537 8.855667 10.818036 13.326412 48 H 7.894976 7.254303 6.452356 8.137874 11.955052 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685646 0.000000 44 H 5.905001 4.173174 9.360457 0.000000 45 H 11.717497 9.243643 2.261382 10.099089 0.000000 46 H 8.541877 7.991227 4.803781 7.415848 4.302299 47 H 13.269026 11.115830 4.711871 11.241933 2.453860 48 H 10.584772 10.119045 6.354709 8.923334 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376294539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000002822 -0.000001934 2 9 0.000000391 -0.000002367 -0.000000626 3 9 -0.000000051 0.000000572 -0.000000104 4 8 -0.000000251 0.000001217 0.000000554 5 7 -0.000000313 -0.000001119 0.000002666 6 7 0.000000218 -0.000000147 -0.000001240 7 7 -0.000000332 0.000000378 0.000003500 8 7 -0.000000404 -0.000001338 0.000004777 9 7 -0.000000453 0.000002884 -0.000000031 10 6 -0.000000019 -0.000000081 -0.000000022 11 6 0.000000241 -0.000000445 -0.000001477 12 6 -0.000000010 -0.000001379 0.000001185 13 6 -0.000000022 0.000000080 0.000000144 14 6 0.000000190 0.000000918 -0.000002472 15 6 0.000000220 -0.000000739 -0.000001454 16 6 0.000000220 -0.000001023 -0.000000347 17 6 -0.000000174 0.000001432 0.000000351 18 6 0.000000320 -0.000000825 -0.000001423 19 6 0.000000198 -0.000000929 -0.000000346 20 6 -0.000000217 0.000001628 0.000000232 21 6 -0.000000138 -0.000001798 0.000003507 22 6 0.000000497 -0.000002110 -0.000001758 23 6 -0.000000141 0.000000388 0.000000000 24 6 0.000000147 -0.000000046 -0.000001049 25 6 -0.000000630 0.000000014 0.000004333 26 6 0.000000080 -0.000000707 -0.000001296 27 6 -0.000000141 0.000001363 -0.000000484 28 6 0.000000118 0.000000012 -0.000000843 29 6 -0.000000429 0.000002176 -0.000000490 30 6 -0.000000234 0.000001466 -0.000000503 31 6 0.000000110 0.000002407 -0.000000412 32 1 0.000000387 -0.000001320 -0.000001856 33 1 0.000000044 -0.000001320 0.000001243 34 1 0.000000222 -0.000002315 0.000000832 35 1 0.000000039 0.000001794 -0.000002208 36 1 0.000000172 0.000001200 -0.000002567 37 1 0.000000384 0.000000579 -0.000003632 38 1 -0.000000391 0.000001293 0.000001539 39 1 -0.000000395 0.000002354 0.000000546 40 1 0.000000315 -0.000001844 -0.000000630 41 1 -0.000000407 0.000002646 0.000000492 42 1 0.000000061 -0.000002942 0.000003067 43 1 0.000000615 -0.000003039 -0.000001857 44 1 -0.000000779 0.000000853 0.000005398 45 1 0.000000463 -0.000001762 -0.000001649 46 1 -0.000000188 0.000001917 -0.000000482 47 1 0.000000243 -0.000000438 -0.000001157 48 1 -0.000000404 0.000003282 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005398 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000051 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= -2.59D-11 DEPred=-6.63D-12 R= 3.91D+00 Trust test= 3.91D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.86769874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 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1.12039 D48 -3.10015 -0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 -0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96327 -0.00000 0.00000 -0.00001 -0.00001 1.96327 D64 -1.21808 -0.00000 0.00000 -0.00001 -0.00001 -1.21809 D65 -2.13020 -0.00000 0.00000 -0.00001 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-0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.041556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785101 2.573002 2 9 0 -3.575937 -1.125965 1.748577 3 9 0 -7.051389 -1.125023 -1.411080 4 8 0 -0.882154 0.266451 -1.285303 5 7 0 -2.115593 2.064142 0.705511 6 7 0 1.549898 -1.023393 0.242599 7 7 0 -1.794350 2.768374 -0.415982 8 7 0 -3.442162 3.817341 0.726082 9 7 0 8.661469 1.011284 -1.651981 10 6 0 -1.571930 -0.220243 -0.149372 11 6 0 -0.893976 -1.578995 0.258516 12 6 0 -1.436424 0.809744 1.008316 13 6 0 -3.058005 -0.467615 -0.480734 14 6 0 -0.817062 -2.549924 -0.934206 15 6 0 0.478254 -1.405636 0.870532 16 6 0 -3.986879 -0.904015 0.469161 17 6 0 -3.548271 -0.266473 -1.777159 18 6 0 2.663828 -0.995030 1.065030 19 6 0 -5.327196 -1.132326 0.191433 20 6 0 -4.886042 -0.481829 -2.108328 21 6 0 -3.098642 2.706271 1.366371 22 6 0 2.423526 -1.376948 2.363741 23 6 0 -5.753538 -0.911333 -1.112611 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620993 3.804832 -0.356617 26 6 0 5.141452 -0.594381 1.261507 27 6 0 4.024941 -0.131302 -0.833903 28 6 0 6.350341 -0.188708 0.714269 29 6 0 5.229270 0.276308 -1.392288 30 6 0 6.403541 0.251190 -0.620688 31 6 0 7.648673 0.670258 -1.189752 32 1 0 -1.535272 -2.019421 1.026491 33 1 0 -0.376972 1.023141 1.163579 34 1 0 -1.864322 0.423975 1.932569 35 1 0 -0.165976 -2.147789 -1.711285 36 1 0 -1.809383 -2.719921 -1.358797 37 1 0 -0.415355 -3.512133 -0.605528 38 1 0 -1.066916 1.224737 -1.353726 39 1 0 -2.850969 0.060769 -2.538578 40 1 0 -6.007414 -1.468694 0.964111 41 1 0 -5.253130 -0.322688 -3.115591 42 1 0 -3.519734 2.338855 2.291400 43 1 0 3.112707 -1.438323 3.192790 44 1 0 -2.623634 4.572582 -1.117830 45 1 0 5.124493 -0.935362 2.290812 46 1 0 3.117031 -0.112262 -1.424343 47 1 0 7.255011 -0.211686 1.311728 48 1 0 5.267211 0.615001 -2.421868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463811 0.000000 3 F 8.794683 4.697042 0.000000 4 O 4.668648 4.289490 6.325463 0.000000 5 N 5.155638 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759402 3.148501 4.814870 7 N 6.016596 4.798463 6.617040 2.801328 1.362676 8 N 7.243439 5.049719 6.482356 4.817481 2.198617 9 N 9.385266 12.879664 15.859248 9.579664 11.082028 10 C 3.912031 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743177 2.978670 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950442 14 C 3.921305 4.103216 6.412846 2.838922 5.066010 15 C 1.767061 4.157601 7.872739 3.048641 4.335277 16 C 5.267589 1.361999 3.602135 3.753325 3.516749 17 C 6.308913 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278459 10.026637 4.437272 5.686004 19 C 6.570202 2.343426 2.353921 4.888325 4.560271 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043790 3.880712 6.165814 4.230475 1.347388 22 C 1.724365 6.036140 10.202292 5.190742 5.932489 23 C 7.535921 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657018 11.188024 5.226926 6.624423 25 C 7.160294 5.445780 6.711466 4.050451 2.100845 26 C 4.724799 8.747154 12.493586 6.596295 7.748650 27 C 4.999353 8.089000 11.135785 4.943840 6.700442 28 C 6.102536 10.023934 13.601477 7.517609 8.760562 29 C 6.319482 9.453205 12.360367 6.112368 7.845006 30 C 6.795677 10.348912 13.548204 7.315962 8.810292 31 C 8.223337 11.741043 14.810937 8.540913 10.043695 32 H 2.778626 2.341792 6.096659 3.316047 4.137062 33 H 3.341904 3.897982 7.469359 2.612434 2.077573 34 H 3.490554 2.316419 6.362787 3.368110 2.063723 35 H 4.398462 4.964133 6.967431 2.554002 5.232807 36 H 4.789703 3.913718 5.479513 3.127871 5.219424 37 H 3.803968 4.607048 7.098180 3.867517 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964473 2.577775 2.617161 5.859939 5.262516 41 H 8.406659 5.207530 2.604387 4.775194 5.490166 42 H 5.950917 3.507533 6.178948 4.903518 2.135913 43 H 2.456337 6.849911 11.162555 6.238468 6.766751 44 H 8.093209 6.449543 7.221752 4.647963 3.142443 45 H 4.454132 8.719394 12.727611 7.093149 7.995564 46 H 4.932212 7.476018 10.218739 4.019482 6.054202 47 H 6.799630 10.878244 14.591811 8.554919 9.662044 48 H 7.142312 9.931005 12.481878 6.263222 8.147779 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635692 10.674231 12.650179 0.000000 10 C 3.247230 3.008718 4.535005 10.416187 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586758 2.448054 3.626056 10.444388 1.555467 13 C 4.697326 3.474570 4.468201 11.870342 1.542534 14 C 3.052485 5.432122 7.084474 10.150860 2.571615 15 C 1.299551 4.923638 6.532229 8.897730 2.578491 16 C 5.542696 4.367734 4.759614 12.967201 2.584976 17 C 5.535673 3.760231 4.791139 12.277055 2.560810 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878147 5.297680 5.323382 14.271510 3.879441 20 C 6.873243 4.794414 5.348039 13.637180 3.858661 21 C 6.064832 2.209483 1.327574 12.259023 3.632191 22 C 2.321093 6.534603 8.004303 7.793691 4.859771 23 C 7.428952 5.449836 5.575268 14.552656 4.346410 24 C 2.463842 6.714893 8.607164 5.409100 5.579330 25 C 6.408365 1.327067 1.358938 11.695120 4.164698 26 C 3.757857 7.888438 9.665837 4.843252 6.870231 27 C 2.842626 6.515131 8.589701 4.844806 5.639279 28 C 4.895246 8.738295 10.580250 3.518584 7.969270 29 C 4.230822 7.516303 9.603131 3.519605 6.931647 30 C 5.091923 8.578085 10.557892 2.596064 8.003283 31 C 6.489618 9.704200 11.686795 1.164350 9.321744 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957927 2.747692 4.170653 9.466833 2.167434 34 H 4.075263 3.319155 3.931936 11.134909 2.198861 35 H 2.833046 5.338359 7.228895 9.375875 2.851616 36 H 4.089920 5.568709 7.053260 11.119649 2.787021 37 H 3.282585 6.432909 8.040891 10.195347 3.518847 38 H 3.801322 1.947137 4.085216 9.735296 1.947685 39 H 5.317704 3.599026 5.011920 11.585584 2.724557 40 H 7.604724 6.132480 5.880420 15.105309 4.740463 41 H 7.619030 5.367096 5.931096 14.054811 4.728656 42 H 6.418992 3.239035 2.154567 12.872234 4.037361 43 H 3.364248 7.402617 8.756309 7.762805 5.882141 44 H 7.112248 2.106055 2.154156 11.845747 5.001516 45 H 4.120759 8.301493 9.920894 5.643160 7.162959 46 H 2.462673 5.782432 7.942866 5.661711 4.860408 47 H 5.860906 9.682803 11.445765 3.501050 8.947054 48 H 4.858203 7.650245 9.798865 3.502963 7.255048 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172698 3.119692 1.398411 3.837472 4.511112 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480233 5.950372 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859831 5.851420 20 C 4.768890 4.825090 2.447648 4.712980 6.205054 21 C 4.944836 2.547153 3.672465 6.174614 5.472460 22 C 3.934287 4.638751 6.242204 4.770088 2.452464 23 C 5.093241 5.108612 2.803936 5.204383 6.558386 24 C 4.961558 5.591966 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185483 26 C 6.196923 6.730834 8.383470 6.644486 4.749360 27 C 5.242609 5.840022 7.099716 5.413390 4.136185 28 C 7.390585 7.856022 9.488035 7.724279 5.998896 29 C 6.607681 7.104853 8.370381 6.689960 5.524622 30 C 7.574717 8.026873 9.489843 7.751235 6.330707 31 C 8.951730 9.348259 10.790293 9.061101 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591572 34 H 2.784944 1.089108 2.836168 4.261365 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426520 2.755105 3.806112 3.775412 39 H 3.787134 3.891318 2.134660 3.677840 4.985589 40 H 5.163068 5.107561 3.433475 5.631378 6.486649 41 H 5.653772 5.732038 3.432499 5.421967 7.064752 42 H 5.135831 2.885249 3.971674 6.450514 5.658973 43 H 4.968225 5.524520 7.246705 5.806103 3.512021 44 H 6.536661 4.482066 5.098838 7.350341 7.022420 45 H 6.384862 6.909111 8.651793 6.950512 4.881177 46 H 4.590370 5.244223 6.256815 4.653979 3.728594 47 H 8.329753 8.756507 10.470755 8.698847 6.895260 48 H 7.068119 7.532783 8.616802 7.017711 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824672 4.349846 6.855399 4.591488 5.043046 22 C 6.701223 7.351365 1.374866 8.053102 8.615708 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850355 1.474339 9.307501 9.221425 25 C 4.972001 4.410591 7.279360 5.656803 5.155036 26 C 9.167885 9.211531 2.517488 10.536937 10.579182 27 C 8.153792 7.632925 2.490904 9.461281 9.008476 28 C 10.364838 10.207634 3.789930 11.727261 11.589188 29 C 9.476051 8.802725 3.773090 10.767144 10.168924 30 C 10.511094 10.032147 4.287210 11.839926 11.410744 31 C 11.858178 11.251403 5.718908 13.173085 12.621020 32 H 2.750477 3.871104 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650916 5.485966 5.770790 34 H 2.900064 4.132129 4.823934 4.176736 5.126414 35 H 4.571719 3.870867 4.128506 5.593720 5.021164 36 H 3.373490 3.036143 5.372132 4.159168 3.877716 37 H 4.551155 4.660707 4.313691 5.515869 5.606085 38 H 4.047306 2.925769 4.969526 5.108155 4.250589 39 H 3.356723 1.083086 6.671857 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168203 8.978188 3.405497 1.083817 42 H 3.748998 4.831327 7.131283 4.441382 5.401912 43 H 7.622844 8.392988 2.219316 8.962909 9.643480 44 H 5.862601 4.970525 7.982508 6.447432 5.625534 45 H 9.291743 9.602741 2.749723 10.662269 10.943899 46 H 7.394441 6.676414 2.679860 8.657726 8.040745 47 H 11.294659 11.236331 4.664060 12.665487 12.616454 48 H 9.813441 8.882869 4.639856 11.050971 10.217137 21 22 23 24 25 21 C 0.000000 22 C 6.939868 0.000000 23 C 5.126489 8.897539 0.000000 24 C 7.829242 2.544865 9.850680 0.000000 25 C 2.098493 7.726472 5.711969 7.948397 0.000000 26 C 8.877188 3.035532 11.155165 1.407115 9.067908 27 C 7.977372 3.786964 9.813500 1.406565 7.738824 28 C 9.904011 4.421827 12.262283 2.431996 9.878259 29 C 9.103243 4.971238 11.050375 2.432367 8.668894 30 C 10.013357 5.234326 12.222440 2.813037 9.702593 31 C 11.233161 6.642329 13.495431 4.244751 10.769666 32 H 4.989169 4.227658 4.857714 5.705385 6.083889 33 H 3.206484 3.878609 6.150667 4.666771 3.883868 34 H 2.655749 4.670639 5.116853 6.078342 4.152483 35 H 6.452473 4.889331 5.753963 4.937972 6.579964 36 H 6.207439 5.794686 4.346028 6.429292 6.650976 37 H 7.053862 4.629775 5.959655 5.384813 7.646225 38 H 3.704293 5.724641 5.156099 5.649574 3.172739 39 H 4.723204 7.343028 3.376873 7.483344 4.339568 40 H 5.104224 8.546820 2.165152 10.016715 6.404861 41 H 5.822749 9.490290 2.146821 9.898801 5.619298 42 H 1.080736 7.009619 5.209693 8.222031 3.157344 43 H 7.687283 1.079842 9.870385 2.952234 8.541912 44 H 3.143247 8.543540 6.314242 8.509149 1.081153 45 H 9.040798 2.737798 11.398045 2.167582 9.458904 46 H 7.373385 4.053389 8.911941 2.150086 7.029124 47 H 10.757118 5.080139 13.251011 3.414197 10.791257 48 H 9.418687 5.912399 11.202712 3.414756 8.755801 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459620 1.431714 32 H 6.831151 6.159711 8.101351 7.541876 8.419835 33 H 5.751432 4.969860 6.850343 6.206461 7.053714 34 H 7.111135 6.530323 8.327084 7.835529 8.654856 35 H 6.278484 4.732843 7.223829 5.923401 7.078351 36 H 7.726450 6.404358 8.791231 7.649912 8.764955 37 H 6.548069 5.585553 7.652559 6.843469 7.788464 38 H 6.977999 5.294909 7.828802 6.367335 7.569205 39 H 8.874044 7.086674 9.762549 8.163988 9.453069 40 H 11.187050 10.279573 12.426379 11.612955 12.629386 41 H 11.281851 9.556429 12.219916 10.639985 11.934482 42 H 9.202211 8.531783 10.309913 9.714356 10.550355 43 H 2.925389 4.330673 4.264608 5.333173 5.312876 44 H 9.625763 8.149275 10.322728 8.955523 10.020553 45 H 1.084447 3.408720 2.132061 3.878705 3.394217 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371002 3.258472 0.000000 34 H 10.015319 2.626678 1.778357 0.000000 35 H 8.323588 3.063800 4.285343 4.772423 0.000000 36 H 10.048717 2.501088 4.735473 4.551944 1.775492 37 H 9.102871 2.479091 4.868257 4.902488 1.773788 38 H 8.734748 4.050846 2.617917 3.475170 3.509055 39 H 10.603456 4.332201 4.555523 4.593098 3.573699 40 H 13.989387 4.506356 6.160431 4.656750 6.460752 41 H 13.082482 5.818782 6.625668 6.125803 5.584103 42 H 11.816765 4.953044 3.588876 2.556543 6.884704 43 H 6.650397 5.160836 4.728039 5.461421 5.941637 44 H 10.988794 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864849 5.947478 7.128791 6.743576 46 H 4.604688 5.593547 4.493833 6.030778 3.873479 47 H 2.681455 8.978772 7.732652 9.162518 8.243673 48 H 2.681888 8.068775 6.699165 8.358012 6.136567 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195156 4.736509 2.437528 0.000000 40 H 4.958320 6.157153 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381971 4.737898 43 H 6.825424 5.583469 6.725469 8.406026 9.388532 44 H 7.341776 8.396520 3.699606 4.735679 7.230591 45 H 8.036351 6.761542 7.502148 9.376741 11.223365 46 H 5.574382 4.970646 4.392945 6.073589 9.528909 47 H 9.776819 8.567575 8.855643 10.818036 13.326395 48 H 7.894936 7.254231 6.452431 8.137914 11.955074 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536961 7.685625 0.000000 44 H 5.904995 4.173174 9.360450 0.000000 45 H 11.717492 9.243546 2.261375 10.098998 0.000000 46 H 8.541908 7.991331 4.803787 7.415993 4.302299 47 H 13.269027 11.115761 4.711870 11.241868 2.453858 48 H 10.584805 10.119139 6.354715 8.923475 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374943236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2448 689. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2774 1977. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000548 -0.000002438 -0.000001921 2 9 0.000000364 -0.000002374 -0.000000561 3 9 -0.000000081 0.000000569 -0.000000097 4 8 -0.000000182 0.000001303 0.000000451 5 7 0.000000088 -0.000000967 0.000002532 6 7 0.000000077 0.000000085 -0.000001179 7 7 -0.000000673 -0.000000129 0.000003119 8 7 -0.000000449 -0.000001047 0.000004537 9 7 -0.000000366 0.000002923 -0.000000033 10 6 0.000000026 -0.000000028 0.000000304 11 6 0.000000207 -0.000000342 -0.000001450 12 6 0.000000090 -0.000001109 0.000001172 13 6 -0.000000014 0.000000120 -0.000000184 14 6 0.000000199 0.000000813 -0.000002612 15 6 0.000000422 -0.000001155 -0.000001542 16 6 0.000000100 -0.000001100 -0.000000200 17 6 -0.000000330 0.000001421 0.000000264 18 6 0.000000200 -0.000000787 -0.000001209 19 6 0.000000111 -0.000000918 -0.000000379 20 6 -0.000000298 0.000001569 0.000000368 21 6 -0.000000187 -0.000002094 0.000003324 22 6 0.000000544 -0.000002437 -0.000001698 23 6 0.000000114 0.000000475 -0.000000163 24 6 0.000000123 -0.000000002 -0.000001139 25 6 -0.000000437 0.000000053 0.000004946 26 6 0.000000474 -0.000000665 -0.000001258 27 6 -0.000000089 0.000001490 -0.000000788 28 6 0.000000098 0.000000085 -0.000001140 29 6 -0.000000090 0.000002172 -0.000000193 30 6 -0.000000095 0.000001513 -0.000000546 31 6 -0.000000522 0.000002193 -0.000000216 32 1 0.000000442 -0.000001318 -0.000001853 33 1 -0.000000024 -0.000001313 0.000001272 34 1 0.000000196 -0.000002379 0.000000800 35 1 0.000000022 0.000001829 -0.000002163 36 1 0.000000125 0.000001221 -0.000002570 37 1 0.000000342 0.000000587 -0.000003597 38 1 -0.000000330 0.000001315 0.000001617 39 1 -0.000000361 0.000002316 0.000000621 40 1 0.000000330 -0.000001852 -0.000000605 41 1 -0.000000423 0.000002633 0.000000529 42 1 -0.000000097 -0.000002957 0.000003233 43 1 0.000000663 -0.000003027 -0.000001957 44 1 -0.000000777 0.000000827 0.000005389 45 1 0.000000415 -0.000001841 -0.000001620 46 1 -0.000000202 0.000001946 -0.000000448 47 1 0.000000174 -0.000000481 -0.000001181 48 1 -0.000000465 0.000003301 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001480 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 0.000000069 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= -8.19D-12 DEPred=-2.04D-11 R= 4.01D-01 Trust test= 4.01D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.13551764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.45856 0.54144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 -0.00000 0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 -0.00000 0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 -0.00000 0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 -0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 -0.00000 0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 -0.00000 0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 -0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 -0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 -0.00000 0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 -0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 -0.00000 0.00000 -0.00000 2.14605 A28 2.10954 0.00000 -0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 0.00000 2.02759 A30 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 -0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 0.00000 -0.00000 1.91817 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 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2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 -0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 -0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 -0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 -0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 -0.00000 -0.00000 -0.00000 3.11306 D3 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 -0.00000 0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40659 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 0.00000 0.00000 0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D13 2.12955 -0.00000 0.00000 0.00000 0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 0.00000 0.00000 -2.06334 D15 -0.00691 0.00000 0.00000 0.00000 0.00001 -0.00690 D16 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 -0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 -0.00000 -0.00000 -0.00000 -0.00000 -3.12414 D19 0.02357 -0.00000 -0.00000 -0.00000 -0.00000 0.02357 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11204 0.00000 0.00000 -0.00000 0.00000 -3.11203 D22 0.00501 -0.00000 -0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D24 0.00611 -0.00000 -0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 -0.00000 -0.00000 -0.00000 -0.00000 -0.92236 D31 1.25291 -0.00000 -0.00000 -0.00000 -0.00000 1.25291 D32 -2.98310 -0.00000 -0.00000 -0.00000 -0.00000 -2.98310 D33 -2.99005 0.00000 -0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 -0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 -0.00000 -0.00000 -0.00000 1.23240 D36 1.17194 -0.00000 -0.00000 -0.00000 -0.00000 1.17194 D37 -2.93597 -0.00000 -0.00000 -0.00000 -0.00000 -2.93598 D38 -0.88880 -0.00000 -0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 -0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 -0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03653 -0.00000 -0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08645 -0.00000 -0.00000 -0.00000 -0.00000 -3.08646 D43 1.11044 0.00000 -0.00000 -0.00000 -0.00000 1.11043 D44 -0.98968 -0.00000 -0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 -0.00000 -0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 0.00000 -0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 -0.00000 -0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 0.00000 0.00000 -0.00000 0.00000 -3.10015 D49 0.04647 0.00000 0.00000 -0.00000 0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 -0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 -0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 -0.00000 0.00000 2.15693 D54 1.12803 0.00000 0.00000 0.00000 0.00000 1.12803 D55 -0.97687 0.00000 0.00000 0.00000 0.00000 -0.97687 D56 -3.06376 0.00000 0.00000 0.00000 0.00000 -3.06376 D57 -1.08110 -0.00000 0.00000 0.00000 0.00000 -1.08110 D58 3.09719 -0.00000 0.00000 0.00000 0.00000 3.09719 D59 1.01030 -0.00000 0.00000 0.00000 0.00000 1.01030 D60 -3.12105 0.00000 0.00000 0.00000 0.00000 -3.12105 D61 1.05724 0.00000 0.00000 0.00000 0.00000 1.05724 D62 -1.02965 0.00000 0.00000 0.00000 0.00000 -1.02965 D63 1.96327 0.00000 0.00001 0.00000 0.00001 1.96327 D64 -1.21809 0.00000 0.00001 0.00000 0.00001 -1.21808 D65 -2.13021 0.00000 0.00000 0.00000 0.00001 -2.13021 D66 0.97162 0.00000 0.00001 0.00000 0.00001 0.97162 D67 -0.07372 0.00000 0.00000 0.00000 0.00001 -0.07371 D68 3.02811 0.00000 0.00001 0.00000 0.00001 3.02812 D69 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D71 3.13592 0.00000 -0.00000 0.00000 -0.00000 3.13592 D72 -0.00476 -0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 -0.00000 0.00000 -3.12971 D77 -3.13884 -0.00000 0.00000 -0.00000 0.00000 -3.13884 D78 0.00291 -0.00000 -0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 -0.00000 0.00000 -0.00000 3.13282 D84 -0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 -0.00000 0.00000 0.00000 0.00000 -3.13865 D87 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D88 0.00050 0.00000 0.00000 -0.00000 0.00000 0.00051 D89 -3.07704 0.00000 0.00004 -0.00000 0.00004 -3.07700 D90 0.06521 0.00000 0.00004 -0.00000 0.00004 0.06524 D91 0.06709 0.00000 0.00004 -0.00000 0.00004 0.06713 D92 -3.07385 0.00000 0.00004 -0.00000 0.00004 -3.07381 D93 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 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3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D120 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 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=-2.155617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785100 2.573011 2 9 0 -3.575943 -1.125957 1.748580 3 9 0 -7.051387 -1.125026 -1.411086 4 8 0 -0.882150 0.266443 -1.285300 5 7 0 -2.115592 2.064143 0.705501 6 7 0 1.549896 -1.023392 0.242605 7 7 0 -1.794347 2.768369 -0.415995 8 7 0 -3.442154 3.817347 0.726063 9 7 0 8.661460 1.011302 -1.651984 10 6 0 -1.571930 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258527 12 6 0 -1.436425 0.809746 1.008315 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817066 -2.549933 -0.934189 15 6 0 0.478253 -1.405636 0.870541 16 6 0 -3.986880 -0.904013 0.469162 17 6 0 -3.548266 -0.266482 -1.777161 18 6 0 2.663828 -0.995032 1.065034 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886036 -0.481838 -2.108332 21 6 0 -3.098639 2.706279 1.366358 22 6 0 2.423530 -1.376950 2.363745 23 6 0 -5.753536 -0.911337 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620984 3.804831 -0.356635 26 6 0 5.141461 -0.594426 1.261491 27 6 0 4.024928 -0.131254 -0.833887 28 6 0 6.350348 -0.188749 0.714252 29 6 0 5.229255 0.276361 -1.392272 30 6 0 6.403536 0.251199 -0.620689 31 6 0 7.648666 0.670272 -1.189754 32 1 0 -1.535273 -2.019417 1.026506 33 1 0 -0.376973 1.023143 1.163581 34 1 0 -1.864327 0.423982 1.932568 35 1 0 -0.165978 -2.147803 -1.711271 36 1 0 -1.809387 -2.719930 -1.358780 37 1 0 -0.415361 -3.512140 -0.605506 38 1 0 -1.066910 1.224728 -1.353727 39 1 0 -2.850961 0.060755 -2.538579 40 1 0 -6.007417 -1.468687 0.964110 41 1 0 -5.253122 -0.322703 -3.115597 42 1 0 -3.519733 2.338869 2.291388 43 1 0 3.112712 -1.438322 3.192792 44 1 0 -2.623623 4.572576 -1.117851 45 1 0 5.124511 -0.935449 2.290783 46 1 0 3.117010 -0.112181 -1.424314 47 1 0 7.255026 -0.211761 1.311698 48 1 0 5.267187 0.615091 -2.421841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155646 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814867 7 N 6.016601 4.798462 6.617038 2.801326 1.362676 8 N 7.243448 5.049722 6.482362 4.817482 2.198617 9 N 9.385265 12.879664 15.859239 9.579653 11.082015 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743185 2.978670 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043800 3.880715 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190741 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188021 5.226919 6.624421 25 C 7.160300 5.445782 6.711469 4.050451 2.100844 26 C 4.724799 8.747166 12.493588 6.596297 7.748673 27 C 4.999353 8.088993 11.135775 4.943820 6.700408 28 C 6.102536 10.023944 13.601477 7.517609 8.760578 29 C 6.319481 9.453199 12.360356 6.112349 7.844972 30 C 6.795677 10.348913 13.548198 7.315952 8.810283 31 C 8.223336 11.741043 14.810929 8.540903 10.043684 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341909 3.897982 7.469359 2.612435 2.077573 34 H 3.490566 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630905 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950929 3.507537 6.178953 4.903519 2.135913 43 H 2.456337 6.849922 11.162561 6.238466 6.766760 44 H 8.093214 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719414 12.727618 7.093158 7.995608 46 H 4.932211 7.476003 10.218724 4.019448 6.054141 47 H 6.799630 10.878258 14.591814 8.554923 9.662074 48 H 7.142311 9.930992 12.481862 6.263196 8.147726 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674214 12.650157 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586757 2.448054 3.626056 10.444381 1.555467 13 C 4.697323 3.474569 4.468205 11.870335 1.542534 14 C 3.052488 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542696 4.367733 4.759618 12.967197 2.584977 17 C 5.535669 3.760230 4.791144 12.277044 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474004 19 C 6.878147 5.297678 5.323388 14.271504 3.879441 20 C 6.873239 4.794413 5.348045 13.637169 3.858662 21 C 6.064829 2.209483 1.327574 12.259008 3.632192 22 C 2.321093 6.534608 8.004310 7.793690 4.859774 23 C 7.428950 5.449834 5.575274 14.552648 4.346410 24 C 2.463842 6.714888 8.607159 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695096 4.164699 26 C 3.757856 7.888459 9.665862 4.843252 6.870237 27 C 2.842627 6.515091 8.589658 4.844806 5.639264 28 C 4.895245 8.738310 10.580267 3.518584 7.969274 29 C 4.230823 7.516263 9.603086 3.519605 6.931633 30 C 5.091923 8.578072 10.557877 2.596063 8.003278 31 C 6.489618 9.704184 11.686776 1.164350 9.321738 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466827 2.167435 34 H 4.075265 3.319155 3.931936 11.134906 2.198860 35 H 2.833048 5.338358 7.228897 9.375880 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282590 6.432908 8.040892 10.195358 3.518846 38 H 3.801315 1.947134 4.085216 9.735280 1.947685 39 H 5.317698 3.599023 5.011924 11.585570 2.724557 40 H 7.604725 6.132478 5.880425 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054797 4.728656 42 H 6.418992 3.239036 2.154567 12.872221 4.037363 43 H 3.364248 7.402622 8.756317 7.762803 5.882144 44 H 7.112241 2.106055 2.154156 11.845719 5.001516 45 H 4.120756 8.301536 9.920946 5.643160 7.162972 46 H 2.462676 5.782361 7.942792 5.661711 4.860383 47 H 5.860905 9.682832 11.445800 3.501050 8.947063 48 H 4.858204 7.650181 9.798794 3.502963 7.255028 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242208 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196921 6.730854 8.383475 6.644476 4.749359 27 C 5.242610 5.839998 7.099703 5.413407 4.136185 28 C 7.390584 7.856037 9.488037 7.724272 5.998895 29 C 6.607682 7.104830 8.370368 6.689975 5.524623 30 C 7.574717 8.026869 9.489838 7.751239 6.330706 31 C 8.951730 9.348253 10.790286 9.061106 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384858 6.909147 8.651804 6.950491 4.881175 46 H 4.590373 5.244179 6.256794 4.654010 3.728595 47 H 8.329751 8.756531 10.470762 8.698834 6.895259 48 H 7.068121 7.532747 8.616783 7.017735 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591491 5.043050 22 C 6.701229 7.351366 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410594 7.279358 5.656806 5.155039 26 C 9.167892 9.211532 2.517488 10.536943 10.579182 27 C 8.153783 7.632911 2.490905 9.461272 9.008463 28 C 10.364843 10.207632 3.789930 11.727265 11.589186 29 C 9.476042 8.802710 3.773090 10.767135 10.168910 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858175 11.251393 5.718908 13.173080 12.621010 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021159 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925771 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441387 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862603 4.970528 7.982505 6.447435 5.625538 45 H 9.291757 9.602747 2.749722 10.662281 10.943903 46 H 7.394424 6.676393 2.679860 8.657711 8.040726 47 H 11.294668 11.236332 4.664060 12.665495 12.616455 48 H 9.813426 8.882848 4.639856 11.050956 10.217117 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829240 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711972 7.948390 0.000000 26 C 8.877213 3.035533 11.155168 1.407115 9.067930 27 C 7.977336 3.786963 9.813490 1.406565 7.738778 28 C 9.904029 4.421827 12.262283 2.431996 9.878273 29 C 9.103207 4.971237 11.050363 2.432367 8.668847 30 C 10.013347 5.234326 12.222433 2.813037 9.702576 31 C 11.233147 6.642328 13.495423 4.244750 10.769645 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666773 3.883867 34 H 2.655749 4.670651 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629772 5.959652 5.384818 7.646226 38 H 3.704292 5.724640 5.156100 5.649565 3.172738 39 H 4.723206 7.343026 3.376873 7.483335 4.339571 40 H 5.104227 8.546828 2.165152 10.016717 6.404864 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009631 5.209697 8.222032 3.157344 43 H 7.687293 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543543 6.314245 8.509140 1.081153 45 H 9.040849 2.737799 11.398052 2.167582 9.458951 46 H 7.373321 4.053388 8.911924 2.150086 7.029046 47 H 10.757152 5.080140 13.251014 3.414197 10.791289 48 H 9.418629 5.912398 11.202695 3.414756 8.755727 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751455 4.969834 6.850360 6.206438 7.053710 34 H 7.111158 6.530305 8.327101 7.835513 8.654856 35 H 6.278472 4.732861 7.223820 5.923418 7.078354 36 H 7.726440 6.404373 8.791224 7.649926 8.764958 37 H 6.548054 5.585581 7.652550 6.843496 7.788473 38 H 6.978006 5.294878 7.828804 6.367306 7.569192 39 H 8.874042 7.086656 9.762544 8.163970 9.453057 40 H 11.187058 10.279566 12.426385 11.612947 12.629385 41 H 11.281848 9.556415 12.219911 10.639970 11.934472 42 H 9.202239 8.531751 10.309933 9.714324 10.550348 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625784 8.149226 10.322741 8.955471 10.020532 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258469 0.000000 34 H 10.015317 2.626676 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102881 2.479090 4.868258 4.902487 1.773788 38 H 8.734733 4.050846 2.617917 3.475170 3.509057 39 H 10.603443 4.332202 4.555523 4.593097 3.573696 40 H 13.989384 4.506359 6.160430 4.656749 6.460748 41 H 13.082469 5.818785 6.625669 6.125801 5.584099 42 H 11.816755 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728046 5.461434 5.941634 44 H 10.988769 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864845 5.947520 7.128830 6.743553 46 H 4.604688 5.593550 4.493782 6.030742 3.873515 47 H 2.681454 8.978770 7.732680 9.162545 8.243658 48 H 2.681888 8.068778 6.699127 8.357983 6.136593 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798240 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381973 4.737902 43 H 6.825422 5.583466 6.725468 8.406025 9.388542 44 H 7.341776 8.396521 3.699605 4.735682 7.230594 45 H 8.036331 6.761509 7.502167 9.376743 11.223379 46 H 5.574410 4.970696 4.392891 6.073564 9.528896 47 H 9.776807 8.567556 8.855654 10.818035 13.326405 48 H 7.894958 7.254272 6.452388 8.137890 11.955061 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904999 4.173174 9.360453 0.000000 45 H 11.717494 9.243599 2.261379 10.099044 0.000000 46 H 8.541889 7.991273 4.803784 7.415911 4.302299 47 H 13.269025 11.115797 4.711871 11.241899 2.453859 48 H 10.584784 10.119086 6.354712 8.923393 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375555215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000590 -0.000002678 -0.000001943 2 9 0.000000383 -0.000002360 -0.000000641 3 9 -0.000000082 0.000000566 -0.000000108 4 8 -0.000000232 0.000001265 0.000000517 5 7 -0.000000299 -0.000000938 0.000002650 6 7 0.000000154 -0.000000073 -0.000001241 7 7 -0.000000406 0.000000201 0.000003304 8 7 -0.000000472 -0.000001312 0.000004836 9 7 -0.000000354 0.000002916 -0.000000063 10 6 -0.000000027 -0.000000062 0.000000046 11 6 0.000000245 -0.000000425 -0.000001484 12 6 0.000000031 -0.000001303 0.000001185 13 6 -0.000000050 0.000000091 0.000000049 14 6 0.000000196 0.000000886 -0.000002533 15 6 0.000000292 -0.000000889 -0.000001445 16 6 0.000000220 -0.000001038 -0.000000289 17 6 -0.000000183 0.000001429 0.000000363 18 6 0.000000297 -0.000000794 -0.000001366 19 6 0.000000191 -0.000000928 -0.000000333 20 6 -0.000000242 0.000001615 0.000000249 21 6 -0.000000157 -0.000001944 0.000003489 22 6 0.000000495 -0.000002243 -0.000001709 23 6 -0.000000073 0.000000413 -0.000000042 24 6 0.000000169 -0.000000024 -0.000001060 25 6 -0.000000464 -0.000000018 0.000004463 26 6 0.000000223 -0.000000687 -0.000001278 27 6 -0.000000102 0.000001410 -0.000000615 28 6 0.000000109 0.000000070 -0.000001025 29 6 -0.000000203 0.000002178 -0.000000348 30 6 -0.000000110 0.000001519 -0.000000582 31 6 -0.000000361 0.000002250 -0.000000228 32 1 0.000000402 -0.000001320 -0.000001848 33 1 0.000000026 -0.000001315 0.000001255 34 1 0.000000209 -0.000002340 0.000000821 35 1 0.000000022 0.000001801 -0.000002176 36 1 0.000000163 0.000001210 -0.000002562 37 1 0.000000367 0.000000586 -0.000003617 38 1 -0.000000363 0.000001288 0.000001574 39 1 -0.000000384 0.000002338 0.000000568 40 1 0.000000318 -0.000001848 -0.000000623 41 1 -0.000000419 0.000002642 0.000000495 42 1 0.000000026 -0.000002919 0.000003068 43 1 0.000000640 -0.000003036 -0.000001890 44 1 -0.000000784 0.000000863 0.000005380 45 1 0.000000442 -0.000001795 -0.000001647 46 1 -0.000000207 0.000001930 -0.000000471 47 1 0.000000207 -0.000000463 -0.000001162 48 1 -0.000000442 0.000003282 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005380 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000018 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= 1.36D-11 DEPred=-2.16D-11 R=-6.33D-01 Trust test=-6.33D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.60062903D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? 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=-8.489953D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785098 2.573008 2 9 0 -3.575941 -1.125959 1.748579 3 9 0 -7.051387 -1.125026 -1.411085 4 8 0 -0.882151 0.266448 -1.285301 5 7 0 -2.115594 2.064143 0.705505 6 7 0 1.549897 -1.023391 0.242603 7 7 0 -1.794351 2.768371 -0.415990 8 7 0 -3.442160 3.817344 0.726071 9 7 0 8.661465 1.011291 -1.651983 10 6 0 -1.571930 -0.220244 -0.149370 11 6 0 -0.893976 -1.578995 0.258523 12 6 0 -1.436426 0.809746 1.008315 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817064 -2.549929 -0.934195 15 6 0 0.478254 -1.405635 0.870538 16 6 0 -3.986879 -0.904013 0.469161 17 6 0 -3.548268 -0.266479 -1.777161 18 6 0 2.663828 -0.995030 1.065032 19 6 0 -5.327196 -1.132324 0.191432 20 6 0 -4.886038 -0.481835 -2.108331 21 6 0 -3.098642 2.706276 1.366364 22 6 0 2.423529 -1.376948 2.363744 23 6 0 -5.753536 -0.911337 -1.112614 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620991 3.804831 -0.356627 26 6 0 5.141459 -0.594411 1.261497 27 6 0 4.024934 -0.131271 -0.833893 28 6 0 6.350347 -0.188736 0.714258 29 6 0 5.229262 0.276341 -1.392278 30 6 0 6.403539 0.251194 -0.620689 31 6 0 7.648670 0.670264 -1.189754 32 1 0 -1.535272 -2.019417 1.026500 33 1 0 -0.376974 1.023144 1.163580 34 1 0 -1.864325 0.423980 1.932568 35 1 0 -0.165977 -2.147797 -1.711276 36 1 0 -1.809385 -2.719925 -1.358786 37 1 0 -0.415358 -3.512136 -0.605514 38 1 0 -1.066913 1.224733 -1.353726 39 1 0 -2.850964 0.060760 -2.538579 40 1 0 -6.007415 -1.468690 0.964110 41 1 0 -5.253125 -0.322699 -3.115595 42 1 0 -3.519735 2.338863 2.291394 43 1 0 3.112711 -1.438321 3.192791 44 1 0 -2.623631 4.572578 -1.117843 45 1 0 5.124505 -0.935419 2.290793 46 1 0 3.117019 -0.112209 -1.424325 47 1 0 7.255021 -0.211737 1.311709 48 1 0 5.267197 0.615057 -2.421851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463818 0.000000 3 F 8.794687 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155643 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343472 8.759401 3.148497 4.814870 7 N 6.016599 4.798461 6.617037 2.801327 1.362676 8 N 7.243444 5.049720 6.482360 4.817482 2.198617 9 N 9.385265 12.879664 15.859243 9.579659 11.082024 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868410 12 C 3.743182 2.978669 6.412849 2.421378 1.458244 13 C 5.064392 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157603 7.872740 3.048640 4.335279 16 C 5.267593 1.361998 3.602135 3.753326 3.516748 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026638 4.437270 5.686007 19 C 6.570207 2.343426 2.353921 4.888326 4.560270 20 C 7.450213 4.123955 2.364019 4.155528 4.698408 21 C 6.043796 3.880712 6.165816 4.230475 1.347388 22 C 1.724365 6.036146 10.202295 5.190742 5.932495 23 C 7.535924 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657021 11.188022 5.226923 6.624425 25 C 7.160297 5.445779 6.711467 4.050451 2.100844 26 C 4.724799 8.747162 12.493588 6.596297 7.748668 27 C 4.999353 8.088996 11.135779 4.943828 6.700423 28 C 6.102536 10.023941 13.601478 7.517610 8.760576 29 C 6.319482 9.453201 12.360361 6.112357 7.844988 30 C 6.795677 10.348913 13.548201 7.315957 8.810290 31 C 8.223336 11.741043 14.810932 8.540908 10.043692 32 H 2.778626 2.341792 6.096661 3.316048 4.137061 33 H 3.341907 3.897981 7.469359 2.612435 2.077573 34 H 3.490561 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967428 2.554004 5.232807 36 H 4.789702 3.913715 5.479509 3.127873 5.219423 37 H 3.803965 4.607046 7.098177 3.867519 5.975321 38 H 5.274527 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964479 2.577775 2.617161 5.859939 5.262515 41 H 8.406661 5.207530 2.604387 4.775194 5.490166 42 H 5.950923 3.507534 6.178951 4.903519 2.135913 43 H 2.456337 6.849918 11.162558 6.238467 6.766758 44 H 8.093212 6.449542 7.221753 4.647963 3.142443 45 H 4.454132 8.719407 12.727615 7.093155 7.995595 46 H 4.932211 7.476009 10.218730 4.019461 6.054165 47 H 6.799630 10.878253 14.591814 8.554923 9.662067 48 H 7.142311 9.930997 12.481869 6.263207 8.147748 6 7 8 9 10 6 N 0.000000 7 N 5.098549 0.000000 8 N 6.970445 2.262725 0.000000 9 N 7.635691 10.674226 12.650171 0.000000 10 C 3.247229 3.008717 4.535006 10.416184 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586758 2.448054 3.626055 10.444386 1.555467 13 C 4.697324 3.474568 4.468204 11.870339 1.542534 14 C 3.052487 5.432121 7.084475 10.150863 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759616 12.967199 2.584976 17 C 5.535670 3.760229 4.791142 12.277049 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474004 19 C 6.878147 5.297677 5.323385 14.271507 3.879441 20 C 6.873240 4.794412 5.348043 13.637174 3.858662 21 C 6.064831 2.209483 1.327574 12.259018 3.632192 22 C 2.321093 6.534608 8.004308 7.793690 4.859773 23 C 7.428951 5.449833 5.575271 14.552652 4.346410 24 C 2.463842 6.714894 8.607164 5.409099 5.579329 25 C 6.408363 1.327067 1.358938 11.695111 4.164698 26 C 3.757856 7.888455 9.665856 4.843252 6.870235 27 C 2.842627 6.515109 8.589677 4.844805 5.639271 28 C 4.895245 8.738309 10.580265 3.518583 7.969273 29 C 4.230823 7.516282 9.603107 3.519605 6.931639 30 C 5.091923 8.578082 10.557887 2.596063 8.003281 31 C 6.489618 9.704195 11.686788 1.164350 9.321741 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957928 2.747693 4.170652 9.466832 2.167435 34 H 4.075265 3.319155 3.931936 11.134909 2.198860 35 H 2.833047 5.338359 7.228897 9.375877 2.851616 36 H 4.089921 5.568706 7.053260 11.119651 2.787020 37 H 3.282588 6.432908 8.040891 10.195353 3.518846 38 H 3.801319 1.947135 4.085216 9.735289 1.947684 39 H 5.317700 3.599024 5.011924 11.585576 2.724557 40 H 7.604725 6.132477 5.880422 15.105307 4.740463 41 H 7.619027 5.367094 5.931101 14.054803 4.728656 42 H 6.418992 3.239036 2.154567 12.872230 4.037363 43 H 3.364248 7.402622 8.756315 7.762803 5.882143 44 H 7.112245 2.106055 2.154156 11.845737 5.001516 45 H 4.120757 8.301524 9.920930 5.643160 7.162968 46 H 2.462675 5.782390 7.942822 5.661711 4.860393 47 H 5.860905 9.682827 11.445792 3.501050 8.947061 48 H 4.858204 7.650209 9.798824 3.502963 7.255036 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511113 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944836 2.547153 3.672467 6.174614 5.472462 22 C 3.934287 4.638757 6.242206 4.770086 2.452464 23 C 5.093241 5.108611 2.803936 5.204381 6.558386 24 C 4.961558 5.591968 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185484 26 C 6.196922 6.730849 8.383474 6.644479 4.749359 27 C 5.242610 5.840008 7.099708 5.413401 4.136185 28 C 7.390584 7.856034 9.488037 7.724274 5.998895 29 C 6.607682 7.104841 8.370374 6.689969 5.524623 30 C 7.574717 8.026873 9.489840 7.751237 6.330706 31 C 8.951730 9.348258 10.790289 9.061103 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156434 35 H 2.175690 4.213939 3.563855 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775411 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107560 3.433475 5.631375 6.486651 41 H 5.653772 5.732038 3.432499 5.421965 7.064751 42 H 5.135832 2.885249 3.971676 6.450514 5.658976 43 H 4.968225 5.524526 7.246708 5.806101 3.512021 44 H 6.536661 4.482065 5.098838 7.350341 7.022420 45 H 6.384859 6.909136 8.651801 6.950498 4.881176 46 H 4.590372 5.244196 6.256803 4.653999 3.728595 47 H 8.329752 8.756525 10.470760 8.698838 6.895260 48 H 7.068121 7.532762 8.616791 7.017726 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824673 4.349848 6.855402 4.591489 5.043049 22 C 6.701227 7.351366 1.374866 8.053106 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850352 1.474339 9.307501 9.221422 25 C 4.972001 4.410592 7.279361 5.656803 5.155038 26 C 9.167890 9.211532 2.517488 10.536941 10.579182 27 C 8.153786 7.632917 2.490905 9.461276 9.008468 28 C 10.364842 10.207633 3.789930 11.727264 11.589187 29 C 9.476046 8.802716 3.773090 10.767139 10.168916 30 C 10.511093 10.032142 4.287210 11.839925 11.410739 31 C 11.858176 11.251397 5.718908 13.173082 12.621015 32 H 2.750478 3.871106 4.322418 3.982834 4.839313 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870864 4.128505 5.593717 5.021161 36 H 3.373486 3.036140 5.372132 4.159164 3.877713 37 H 4.551153 4.660704 4.313692 5.515866 5.606082 38 H 4.047306 2.925770 4.969524 5.108155 4.250591 39 H 3.356723 1.083086 6.671854 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978186 3.405497 1.083817 42 H 3.749000 4.831330 7.131287 4.441385 5.401916 43 H 7.622849 8.392989 2.219315 8.962914 9.643482 44 H 5.862600 4.970526 7.982508 6.447432 5.625535 45 H 9.291752 9.602745 2.749722 10.662277 10.943902 46 H 7.394431 6.676401 2.679860 8.657717 8.040734 47 H 11.294665 11.236332 4.664060 12.665493 12.616455 48 H 9.813432 8.882857 4.639856 11.050962 10.217125 21 22 23 24 25 21 C 0.000000 22 C 6.939875 0.000000 23 C 5.126491 8.897542 0.000000 24 C 7.829243 2.544865 9.850679 0.000000 25 C 2.098493 7.726476 5.711969 7.948396 0.000000 26 C 8.877207 3.035533 11.155168 1.407115 9.067926 27 C 7.977352 3.786964 9.813494 1.406565 7.738798 28 C 9.904026 4.421827 12.262284 2.431996 9.878273 29 C 9.103223 4.971238 11.050368 2.432367 8.668869 30 C 10.013354 5.234326 12.222436 2.813037 9.702588 31 C 11.233156 6.642328 13.495426 4.244750 10.769658 32 H 4.989169 4.227658 4.857716 5.705385 6.083888 33 H 3.206483 3.878615 6.150667 4.666774 3.883867 34 H 2.655749 4.670647 5.116851 6.078347 4.152483 35 H 6.452474 4.889329 5.753960 4.937972 6.579965 36 H 6.207438 5.794685 4.346024 6.429292 6.650975 37 H 7.053862 4.629773 5.959652 5.384816 7.646226 38 H 3.704293 5.724641 5.156100 5.649570 3.172739 39 H 4.723206 7.343027 3.376873 7.483339 4.339570 40 H 5.104225 8.546825 2.165152 10.016717 6.404861 41 H 5.822752 9.490291 2.146821 9.898798 5.619300 42 H 1.080736 7.009627 5.209696 8.222033 3.157344 43 H 7.687290 1.079842 9.870388 2.952233 8.541917 44 H 3.143247 8.543544 6.314242 8.509147 1.081153 45 H 9.040833 2.737799 11.398050 2.167582 9.458938 46 H 7.373347 4.053388 8.911931 2.150086 7.029078 47 H 10.757144 5.080140 13.251013 3.414197 10.791283 48 H 9.418653 5.912398 11.202702 3.414756 8.755759 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419836 33 H 5.751449 4.969846 6.850357 6.206449 7.053714 34 H 7.111151 6.530313 8.327097 7.835520 8.654858 35 H 6.278476 4.732854 7.223822 5.923411 7.078352 36 H 7.726443 6.404368 8.791226 7.649921 8.764956 37 H 6.548058 5.585571 7.652552 6.843486 7.788469 38 H 6.978005 5.294891 7.828805 6.367319 7.569199 39 H 8.874043 7.086664 9.762547 8.163977 9.453063 40 H 11.187055 10.279569 12.426383 11.612950 12.629386 41 H 11.281850 9.556421 12.219913 10.639977 11.934476 42 H 9.202231 8.531764 10.309928 9.714339 10.550353 43 H 2.925389 4.330672 4.264608 5.333171 5.312875 44 H 9.625781 8.149248 10.322742 8.955496 10.020546 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371001 3.258470 0.000000 34 H 10.015320 2.626676 1.778357 0.000000 35 H 8.323590 3.063800 4.285345 4.772424 0.000000 36 H 10.048719 2.501088 4.735473 4.551942 1.775492 37 H 9.102876 2.479090 4.868258 4.902487 1.773788 38 H 8.734741 4.050846 2.617916 3.475170 3.509057 39 H 10.603449 4.332202 4.555523 4.593097 3.573697 40 H 13.989386 4.506358 6.160430 4.656749 6.460749 41 H 13.082475 5.818784 6.625669 6.125802 5.584100 42 H 11.816762 4.953045 3.588875 2.556543 6.884706 43 H 6.650395 5.160836 4.728045 5.461430 5.941635 44 H 10.988785 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864847 5.947507 7.128817 6.743561 46 H 4.604688 5.593549 4.493803 6.030756 3.873502 47 H 2.681454 8.978770 7.732673 9.162537 8.243663 48 H 2.681888 8.068777 6.699143 8.357995 6.136583 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737900 43 H 6.825423 5.583467 6.725469 8.406025 9.388538 44 H 7.341775 8.396521 3.699606 4.735681 7.230591 45 H 8.036338 6.761520 7.502162 9.376743 11.223374 46 H 5.574400 4.970678 4.392912 6.073573 9.528901 47 H 9.776810 8.567561 8.855652 10.818036 13.326402 48 H 7.894950 7.254257 6.452406 8.137899 11.955067 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685634 0.000000 44 H 5.904997 4.173174 9.360454 0.000000 45 H 11.717494 9.243581 2.261377 10.099032 0.000000 46 H 8.541897 7.991296 4.803785 7.415944 4.302299 47 H 13.269026 11.115787 4.711870 11.241894 2.453859 48 H 10.584793 10.119108 6.354713 8.923429 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691312 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375121127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3372 2833. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3319 2888. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000002643 -0.000001914 2 9 0.000000375 -0.000002379 -0.000000554 3 9 -0.000000046 0.000000574 -0.000000094 4 8 -0.000000215 0.000001235 0.000000502 5 7 -0.000000046 -0.000001179 0.000002641 6 7 0.000000135 -0.000000038 -0.000001185 7 7 -0.000000505 0.000000169 0.000003294 8 7 -0.000000352 -0.000001193 0.000004560 9 7 -0.000000367 0.000002919 -0.000000052 10 6 0.000000025 -0.000000058 0.000000159 11 6 0.000000229 -0.000000384 -0.000001455 12 6 0.000000051 -0.000001261 0.000001166 13 6 0.000000008 0.000000110 -0.000000026 14 6 0.000000201 0.000000872 -0.000002541 15 6 0.000000350 -0.000000934 -0.000001535 16 6 0.000000119 -0.000001068 -0.000000288 17 6 -0.000000288 0.000001427 0.000000271 18 6 0.000000242 -0.000000813 -0.000001339 19 6 0.000000136 -0.000000921 -0.000000380 20 6 -0.000000265 0.000001591 0.000000320 21 6 -0.000000200 -0.000001845 0.000003372 22 6 0.000000525 -0.000002265 -0.000001728 23 6 -0.000000001 0.000000434 -0.000000089 24 6 0.000000109 -0.000000027 -0.000001112 25 6 -0.000000643 0.000000094 0.000004713 26 6 0.000000323 -0.000000683 -0.000001267 27 6 -0.000000117 0.000001440 -0.000000660 28 6 0.000000124 0.000000070 -0.000001062 29 6 -0.000000210 0.000002172 -0.000000294 30 6 -0.000000100 0.000001508 -0.000000543 31 6 -0.000000357 0.000002250 -0.000000244 32 1 0.000000414 -0.000001322 -0.000001854 33 1 0.000000015 -0.000001312 0.000001259 34 1 0.000000208 -0.000002344 0.000000819 35 1 0.000000032 0.000001812 -0.000002186 36 1 0.000000145 0.000001209 -0.000002570 37 1 0.000000364 0.000000581 -0.000003614 38 1 -0.000000368 0.000001312 0.000001580 39 1 -0.000000370 0.000002338 0.000000586 40 1 0.000000327 -0.000001847 -0.000000618 41 1 -0.000000412 0.000002638 0.000000517 42 1 -0.000000024 -0.000002968 0.000003177 43 1 0.000000647 -0.000003029 -0.000001901 44 1 -0.000000771 0.000000813 0.000005411 45 1 0.000000433 -0.000001815 -0.000001626 46 1 -0.000000195 0.000001937 -0.000000453 47 1 0.000000190 -0.000000472 -0.000001171 48 1 -0.000000449 0.000003298 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005411 RMS 0.000001477 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 0.000000026 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 Trust test= 0.00D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-9.25701517D-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= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 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0.00000 0.00000 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.117005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785099 2.573015 2 9 0 -3.575946 -1.125952 1.748582 3 9 0 -7.051385 -1.125027 -1.411089 4 8 0 -0.882148 0.266437 -1.285300 5 7 0 -2.115590 2.064144 0.705496 6 7 0 1.549895 -1.023392 0.242609 7 7 0 -1.794344 2.768366 -0.416003 8 7 0 -3.442149 3.817351 0.726053 9 7 0 8.661455 1.011312 -1.651985 10 6 0 -1.571929 -0.220248 -0.149367 11 6 0 -0.893978 -1.578998 0.258533 12 6 0 -1.436426 0.809747 1.008314 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817068 -2.549938 -0.934180 15 6 0 0.478253 -1.405637 0.870546 16 6 0 -3.986882 -0.904011 0.469163 17 6 0 -3.548264 -0.266488 -1.777161 18 6 0 2.663828 -0.995032 1.065036 19 6 0 -5.327198 -1.132321 0.191431 20 6 0 -4.886034 -0.481844 -2.108333 21 6 0 -3.098637 2.706284 1.366350 22 6 0 2.423531 -1.376951 2.363748 23 6 0 -5.753535 -0.911339 -1.112617 24 6 0 3.958284 -0.571921 0.500203 25 6 0 -2.620979 3.804830 -0.356644 26 6 0 5.141466 -0.594451 1.261482 27 6 0 4.024921 -0.131227 -0.833878 28 6 0 6.350352 -0.188771 0.714243 29 6 0 5.229247 0.276391 -1.392263 30 6 0 6.403533 0.251204 -0.620689 31 6 0 7.648661 0.670280 -1.189755 32 1 0 -1.535274 -2.019415 1.026513 33 1 0 -0.376974 1.023144 1.163581 34 1 0 -1.864329 0.423986 1.932567 35 1 0 -0.165980 -2.147811 -1.711263 36 1 0 -1.809390 -2.719935 -1.358770 37 1 0 -0.415364 -3.512145 -0.605494 38 1 0 -1.066907 1.224723 -1.353729 39 1 0 -2.850958 0.060746 -2.538579 40 1 0 -6.007420 -1.468682 0.964109 41 1 0 -5.253119 -0.322711 -3.115600 42 1 0 -3.519733 2.338876 2.291381 43 1 0 3.112715 -1.438320 3.192794 44 1 0 -2.623615 4.572574 -1.117863 45 1 0 5.124521 -0.935498 2.290766 46 1 0 3.116998 -0.112134 -1.424298 47 1 0 7.255034 -0.211804 1.311681 48 1 0 5.267173 0.615142 -2.421825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463828 0.000000 3 F 8.794693 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155650 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343475 8.759399 3.148491 4.814865 7 N 6.016604 4.798462 6.617038 2.801325 1.362676 8 N 7.243452 5.049724 6.482366 4.817482 2.198617 9 N 9.385264 12.879663 15.859234 9.579648 11.082006 10 C 3.912036 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743189 2.978670 6.412849 2.421378 1.458244 13 C 5.064396 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157608 7.872741 3.048638 4.335279 16 C 5.267601 1.361998 3.602135 3.753326 3.516750 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278468 10.026638 4.437266 5.686006 19 C 6.570214 2.343426 2.353921 4.888326 4.560272 20 C 7.450217 4.123955 2.364018 4.155528 4.698409 21 C 6.043805 3.880716 6.165820 4.230475 1.347388 22 C 1.724365 6.036155 10.202299 5.190740 5.932500 23 C 7.535930 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657025 11.188020 5.226916 6.624420 25 C 7.160303 5.445783 6.711471 4.050451 2.100844 26 C 4.724800 8.747173 12.493589 6.596299 7.748685 27 C 4.999352 8.088990 11.135770 4.943808 6.700388 28 C 6.102536 10.023949 13.601477 7.517609 8.760587 29 C 6.319481 9.453195 12.360350 6.112339 7.844953 30 C 6.795676 10.348913 13.548194 7.315947 8.810277 31 C 8.223336 11.741043 14.810924 8.540897 10.043676 32 H 2.778626 2.341795 6.096665 3.316048 4.137061 33 H 3.341912 3.897982 7.469360 2.612436 2.077573 34 H 3.490571 2.316418 6.362785 3.368110 2.063723 35 H 4.398457 4.964131 6.967424 2.554004 5.232807 36 H 4.789701 3.913712 5.479506 3.127874 5.219422 37 H 3.803961 4.607046 7.098175 3.867519 5.975321 38 H 5.274527 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964488 2.577775 2.617161 5.859939 5.262516 41 H 8.406664 5.207530 2.604387 4.775194 5.490167 42 H 5.950935 3.507538 6.178955 4.903519 2.135913 43 H 2.456338 6.849928 11.162564 6.238465 6.766763 44 H 8.093217 6.449545 7.221758 4.647962 3.142443 45 H 4.454132 8.719424 12.727621 7.093163 7.995632 46 H 4.932211 7.475995 10.218716 4.019429 6.054105 47 H 6.799630 10.878266 14.591816 8.554926 9.662091 48 H 7.142310 9.930985 12.481853 6.263181 8.147695 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674203 12.650144 0.000000 10 C 3.247225 3.008716 4.535007 10.416177 0.000000 11 C 2.506286 4.490571 5.986011 10.082959 1.572323 12 C 3.586756 2.448054 3.626056 10.444376 1.555466 13 C 4.697322 3.474569 4.468207 11.870331 1.542534 14 C 3.052489 5.432120 7.084476 10.150868 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542696 4.367733 4.759620 12.967194 2.584977 17 C 5.535666 3.760229 4.791146 12.277038 2.560811 18 C 1.384932 6.019297 7.781831 6.883251 4.474003 19 C 6.878147 5.297678 5.323390 14.271501 3.879442 20 C 6.873237 4.794412 5.348049 13.637163 3.858662 21 C 6.064827 2.209483 1.327574 12.258998 3.632193 22 C 2.321093 6.534610 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575277 14.552643 4.346410 24 C 2.463842 6.714885 8.607156 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695082 4.164699 26 C 3.757855 7.888470 9.665875 4.843251 6.870240 27 C 2.842628 6.515067 8.589632 4.844805 5.639256 28 C 4.895244 8.738317 10.580276 3.518583 7.969275 29 C 4.230824 7.516239 9.603060 3.519604 6.931625 30 C 5.091923 8.578064 10.557868 2.596063 8.003275 31 C 6.489617 9.704174 11.686764 1.164350 9.321734 32 H 3.335391 5.007076 6.147706 10.969636 2.149660 33 H 2.957925 2.747694 4.170651 9.466823 2.167435 34 H 4.075265 3.319156 3.931936 11.134903 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089923 5.568706 7.053262 11.119656 2.787020 37 H 3.282592 6.432908 8.040893 10.195364 3.518846 38 H 3.801311 1.947133 4.085216 9.735272 1.947684 39 H 5.317694 3.599023 5.011927 11.585563 2.724556 40 H 7.604726 6.132478 5.880428 15.105303 4.740463 41 H 7.619023 5.367094 5.931106 14.054790 4.728656 42 H 6.418991 3.239036 2.154567 12.872214 4.037364 43 H 3.364248 7.402624 8.756320 7.762801 5.882145 44 H 7.112237 2.106055 2.154156 11.845703 5.001517 45 H 4.120755 8.301560 9.920974 5.643160 7.162979 46 H 2.462677 5.782320 7.942750 5.661711 4.860368 47 H 5.860904 9.682848 11.445819 3.501049 8.947067 48 H 4.858205 7.650145 9.798754 3.502963 7.255016 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511116 17 C 3.593323 3.657460 1.400548 3.658442 4.951854 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205054 21 C 4.944837 2.547153 3.672469 6.174615 5.472464 22 C 3.934288 4.638763 6.242209 4.770085 2.452465 23 C 5.093242 5.108612 2.803935 5.204379 6.558388 24 C 4.961558 5.591965 7.085295 5.364139 3.597617 25 C 5.687405 3.498113 4.296535 6.631042 6.185483 26 C 6.196921 6.730864 8.383478 6.644470 4.749359 27 C 5.242611 5.839983 7.099696 5.413416 4.136185 28 C 7.390583 7.856044 9.488038 7.724268 5.998894 29 C 6.607683 7.104817 8.370361 6.689984 5.524623 30 C 7.574717 8.026865 9.489835 7.751241 6.330706 31 C 8.951730 9.348249 10.790282 9.061108 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775408 39 H 3.787132 3.891318 2.134659 3.677836 4.985585 40 H 5.163070 5.107561 3.433475 5.631374 6.486654 41 H 5.653772 5.732039 3.432499 5.421963 7.064751 42 H 5.135834 2.885250 3.971679 6.450515 5.658979 43 H 4.968226 5.524531 7.246711 5.806100 3.512021 44 H 6.536661 4.482066 5.098841 7.350342 7.022419 45 H 6.384856 6.909166 8.651810 6.950480 4.881174 46 H 4.590375 5.244152 6.256783 4.654028 3.728596 47 H 8.329750 8.756544 10.470765 8.698827 6.895259 48 H 7.068122 7.532726 8.616773 7.017749 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824677 4.349851 6.855402 4.591493 5.043051 22 C 6.701233 7.351367 1.374866 8.053112 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850347 1.474339 9.307501 9.221417 25 C 4.972005 4.410596 7.279357 5.656807 5.155042 26 C 9.167897 9.211532 2.517488 10.536947 10.579182 27 C 8.153777 7.632903 2.490905 9.461267 9.008456 28 C 10.364846 10.207631 3.789930 11.727267 11.589184 29 C 9.476037 8.802701 3.773090 10.767130 10.168902 30 C 10.511090 10.032133 4.287209 11.839921 11.410730 31 C 11.858172 11.251387 5.718908 13.173077 12.621004 32 H 2.750481 3.871108 4.322418 3.982837 4.839316 33 H 4.150612 4.513114 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823943 4.176735 5.126413 35 H 4.571716 3.870861 4.128504 5.593714 5.021157 36 H 3.373483 3.036139 5.372132 4.159161 3.877710 37 H 4.551152 4.660703 4.313693 5.515865 5.606080 38 H 4.047307 2.925771 4.969519 5.108156 4.250591 39 H 3.356723 1.083086 6.671849 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749003 4.831333 7.131290 4.441389 5.401919 43 H 7.622856 8.392990 2.219315 8.962921 9.643484 44 H 5.862604 4.970530 7.982502 6.447436 5.625540 45 H 9.291764 9.602750 2.749722 10.662288 10.943906 46 H 7.394415 6.676381 2.679860 8.657703 8.040716 47 H 11.294674 11.236333 4.664060 12.665500 12.616455 48 H 9.813417 8.882837 4.639856 11.050947 10.217106 21 22 23 24 25 21 C 0.000000 22 C 6.939881 0.000000 23 C 5.126495 8.897546 0.000000 24 C 7.829239 2.544865 9.850676 0.000000 25 C 2.098493 7.726478 5.711974 7.948386 0.000000 26 C 8.877227 3.035533 11.155170 1.407115 9.067941 27 C 7.977314 3.786963 9.813484 1.406565 7.738751 28 C 9.904039 4.421827 12.262284 2.431996 9.878281 29 C 9.103185 4.971237 11.050357 2.432367 8.668819 30 C 10.013340 5.234325 12.222430 2.813037 9.702566 31 C 11.233139 6.642327 13.495419 4.244750 10.769632 32 H 4.989171 4.227658 4.857719 5.705385 6.083889 33 H 3.206482 3.878619 6.150667 4.666772 3.883867 34 H 2.655749 4.670657 5.116851 6.078348 4.152483 35 H 6.452474 4.889326 5.753956 4.937972 6.579966 36 H 6.207438 5.794684 4.346021 6.429293 6.650977 37 H 7.053862 4.629771 5.959650 5.384820 7.646226 38 H 3.704292 5.724639 5.156101 5.649561 3.172738 39 H 4.723207 7.343025 3.376873 7.483331 4.339573 40 H 5.104229 8.546832 2.165152 10.016718 6.404865 41 H 5.822755 9.490291 2.146821 9.898792 5.619305 42 H 1.080737 7.009636 5.209700 8.222031 3.157343 43 H 7.687297 1.079842 9.870393 2.952233 8.541919 44 H 3.143247 8.543544 6.314247 8.509134 1.081153 45 H 9.040876 2.737800 11.398056 2.167582 9.458977 46 H 7.373284 4.053387 8.911915 2.150086 7.029002 47 H 10.757171 5.080140 13.251016 3.414197 10.791306 48 H 9.418595 5.912397 11.202686 3.414756 8.755685 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751467 4.969817 6.850369 6.206423 7.053707 34 H 7.111169 6.530294 8.327110 7.835502 8.654854 35 H 6.278465 4.732871 7.223815 5.923427 7.078356 36 H 7.726435 6.404381 8.791220 7.649934 8.764960 37 H 6.548046 5.585597 7.652544 6.843511 7.788478 38 H 6.978010 5.294861 7.828806 6.367289 7.569185 39 H 8.874040 7.086647 9.762541 8.163960 9.453051 40 H 11.187062 10.279562 12.426388 11.612943 12.629384 41 H 11.281847 9.556408 12.219909 10.639962 11.934466 42 H 9.202253 8.531732 10.309944 9.714305 10.550343 43 H 2.925390 4.330669 4.264608 5.333169 5.312874 44 H 9.625795 8.149197 10.322747 8.955441 10.020520 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370992 3.258468 0.000000 34 H 10.015315 2.626675 1.778357 0.000000 35 H 8.323594 3.063800 4.285347 4.772424 0.000000 36 H 10.048723 2.501089 4.735473 4.551940 1.775492 37 H 9.102886 2.479090 4.868258 4.902487 1.773788 38 H 8.734725 4.050845 2.617917 3.475169 3.509058 39 H 10.603436 4.332203 4.555523 4.593096 3.573693 40 H 13.989383 4.506361 6.160431 4.656749 6.460747 41 H 13.082463 5.818786 6.625670 6.125801 5.584096 42 H 11.816748 4.953047 3.588875 2.556544 6.884706 43 H 6.650393 5.160837 4.728048 5.461439 5.941632 44 H 10.988755 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864843 5.947543 7.128851 6.743541 46 H 4.604688 5.593552 4.493752 6.030720 3.873535 47 H 2.681454 8.978769 7.732695 9.162560 8.243650 48 H 2.681888 8.068780 6.699104 8.357965 6.136608 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195153 4.736505 2.437529 0.000000 40 H 4.958312 6.157149 6.085677 4.956938 0.000000 41 H 4.548890 6.314823 4.798240 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381975 4.737904 43 H 6.825422 5.583465 6.725467 8.406024 9.388547 44 H 7.341777 8.396521 3.699605 4.735684 7.230596 45 H 8.036320 6.761491 7.502178 9.376744 11.223386 46 H 5.574425 4.970724 4.392861 6.073550 9.528888 47 H 9.776799 8.567545 8.855660 10.818034 13.326411 48 H 7.894971 7.254294 6.452363 8.137876 11.955054 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685644 0.000000 44 H 5.905002 4.173174 9.360454 0.000000 45 H 11.717495 9.243627 2.261381 10.099070 0.000000 46 H 8.541879 7.991240 4.803782 7.415864 4.302299 47 H 13.269024 11.115816 4.711871 11.241916 2.453860 48 H 10.584773 10.119055 6.354710 8.923347 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691307 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376000043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 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 0.000000626 -0.000002788 -0.000001957 2 9 0.000000419 -0.000002348 -0.000000686 3 9 -0.000000076 0.000000563 -0.000000113 4 8 -0.000000253 0.000001269 0.000000530 5 7 -0.000000406 -0.000000977 0.000002649 6 7 0.000000195 -0.000000160 -0.000001280 7 7 -0.000000274 0.000000325 0.000003400 8 7 -0.000000442 -0.000001379 0.000004869 9 7 -0.000000299 0.000002935 -0.000000099 10 6 -0.000000029 -0.000000078 -0.000000037 11 6 0.000000256 -0.000000460 -0.000001473 12 6 -0.000000016 -0.000001388 0.000001186 13 6 -0.000000050 0.000000080 0.000000177 14 6 0.000000178 0.000000913 -0.000002478 15 6 0.000000193 -0.000000749 -0.000001404 16 6 0.000000264 -0.000001016 -0.000000314 17 6 -0.000000144 0.000001431 0.000000373 18 6 0.000000330 -0.000000800 -0.000001390 19 6 0.000000219 -0.000000930 -0.000000333 20 6 -0.000000214 0.000001636 0.000000210 21 6 -0.000000159 -0.000001844 0.000003563 22 6 0.000000483 -0.000002151 -0.000001728 23 6 -0.000000147 0.000000391 0.000000012 24 6 0.000000156 -0.000000033 -0.000001046 25 6 -0.000000558 -0.000000063 0.000004347 26 6 0.000000183 -0.000000694 -0.000001282 27 6 -0.000000073 0.000001397 -0.000000569 28 6 0.000000140 0.000000102 -0.000001104 29 6 -0.000000171 0.000002184 -0.000000355 30 6 -0.000000072 0.000001527 -0.000000591 31 6 -0.000000489 0.000002204 -0.000000143 32 1 0.000000380 -0.000001319 -0.000001857 33 1 0.000000034 -0.000001317 0.000001241 34 1 0.000000210 -0.000002320 0.000000834 35 1 0.000000033 0.000001792 -0.000002199 36 1 0.000000174 0.000001201 -0.000002566 37 1 0.000000380 0.000000582 -0.000003630 38 1 -0.000000371 0.000001294 0.000001540 39 1 -0.000000402 0.000002345 0.000000545 40 1 0.000000315 -0.000001845 -0.000000630 41 1 -0.000000411 0.000002647 0.000000482 42 1 0.000000068 -0.000002923 0.000003030 43 1 0.000000625 -0.000003046 -0.000001858 44 1 -0.000000778 0.000000861 0.000005383 45 1 0.000000447 -0.000001777 -0.000001643 46 1 -0.000000216 0.000001919 -0.000000484 47 1 0.000000187 -0.000000457 -0.000001155 48 1 -0.000000444 0.000003264 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005383 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000043 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= -1.09D-11 DEPred=-5.12D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.62859205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 1.10063 -0.00000 0.00000 -0.00000 -0.00000 1.10063 D12 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D13 2.12956 0.00000 0.00000 -0.00000 -0.00000 2.12956 D14 -2.06334 0.00000 0.00000 -0.00001 -0.00001 -2.06334 D15 -0.00690 -0.00000 0.00000 -0.00001 -0.00001 -0.00691 D16 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00299 D17 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D18 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D19 0.02356 0.00000 0.00000 0.00000 0.00000 0.02357 D20 -0.00768 -0.00000 0.00000 -0.00000 -0.00000 -0.00768 D21 -3.11203 -0.00000 0.00000 -0.00000 -0.00000 -3.11204 D22 0.00500 0.00000 0.00000 0.00000 0.00000 0.00501 D23 -3.13435 0.00000 0.00000 -0.00000 -0.00000 -3.13435 D24 0.00611 0.00000 0.00000 0.00000 0.00000 0.00611 D25 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D26 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92237 0.00000 0.00000 0.00000 0.00000 -0.92236 D31 1.25290 0.00000 0.00000 0.00001 0.00001 1.25291 D32 -2.98311 -0.00000 0.00000 0.00000 0.00000 -2.98310 D33 -2.99005 -0.00000 0.00000 0.00000 0.00000 -2.99005 D34 -0.81478 0.00000 0.00000 0.00001 0.00001 -0.81478 D35 1.23239 -0.00000 0.00000 0.00000 0.00000 1.23240 D36 1.17194 0.00000 0.00000 0.00000 0.00000 1.17194 D37 -2.93598 0.00000 0.00000 0.00001 0.00001 -2.93597 D38 -0.88880 0.00000 0.00000 0.00001 0.00001 -0.88880 D39 1.14987 0.00000 0.00000 0.00000 0.00000 1.14987 D40 -0.93642 -0.00000 0.00000 0.00000 0.00000 -0.93642 D41 -3.03654 0.00000 0.00000 0.00000 0.00000 -3.03653 D42 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08645 D43 1.11043 0.00000 0.00000 0.00000 0.00000 1.11044 D44 -0.98968 0.00000 0.00000 0.00000 0.00000 -0.98967 D45 -0.97639 0.00000 0.00000 0.00000 0.00000 -0.97639 D46 -3.06268 -0.00000 0.00000 0.00000 0.00000 -3.06268 D47 1.12039 -0.00000 0.00000 0.00000 0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 0.00000 0.00000 0.00000 0.00000 2.15693 D54 1.12803 0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 -0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96327 -0.00000 0.00000 -0.00001 -0.00001 1.96327 D64 -1.21808 -0.00000 0.00000 -0.00001 -0.00001 -1.21809 D65 -2.13021 -0.00000 0.00000 -0.00001 -0.00001 -2.13021 D66 0.97163 -0.00000 0.00000 -0.00001 -0.00001 0.97162 D67 -0.07371 -0.00000 0.00000 -0.00001 -0.00001 -0.07372 D68 3.02812 -0.00000 0.00000 -0.00001 -0.00001 3.02811 D69 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D70 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D71 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D72 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D73 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D74 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12971 -0.00000 0.00000 -0.00000 -0.00000 -3.12971 D77 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D78 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D79 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D80 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D81 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D82 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D83 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D87 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D88 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D89 -3.07698 -0.00000 0.00000 -0.00006 -0.00006 -3.07703 D90 0.06527 -0.00000 0.00000 -0.00006 -0.00006 0.06521 D91 0.06715 -0.00000 0.00000 -0.00006 -0.00006 0.06709 D92 -3.07379 -0.00000 0.00000 -0.00006 -0.00006 -3.07385 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D102 0.00816 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.282345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785098 2.573003 2 9 0 -3.575936 -1.125963 1.748577 3 9 0 -7.051388 -1.125026 -1.411080 4 8 0 -0.882154 0.266453 -1.285303 5 7 0 -2.115595 2.064142 0.705510 6 7 0 1.549899 -1.023391 0.242599 7 7 0 -1.794354 2.768374 -0.415983 8 7 0 -3.442166 3.817340 0.726081 9 7 0 8.661470 1.011280 -1.651981 10 6 0 -1.571930 -0.220242 -0.149372 11 6 0 -0.893976 -1.578993 0.258517 12 6 0 -1.436425 0.809746 1.008316 13 6 0 -3.058004 -0.467614 -0.480735 14 6 0 -0.817061 -2.549923 -0.934204 15 6 0 0.478254 -1.405634 0.870533 16 6 0 -3.986878 -0.904015 0.469161 17 6 0 -3.548270 -0.266474 -1.777160 18 6 0 2.663828 -0.995029 1.065030 19 6 0 -5.327195 -1.132326 0.191433 20 6 0 -4.886041 -0.481831 -2.108328 21 6 0 -3.098645 2.706271 1.366371 22 6 0 2.423527 -1.376947 2.363742 23 6 0 -5.753537 -0.911335 -1.112611 24 6 0 3.958287 -0.571921 0.500202 25 6 0 -2.620998 3.804831 -0.356618 26 6 0 5.141455 -0.594388 1.261505 27 6 0 4.024941 -0.131296 -0.833901 28 6 0 6.350344 -0.188716 0.714267 29 6 0 5.229271 0.276313 -1.392286 30 6 0 6.403543 0.251188 -0.620688 31 6 0 7.648674 0.670255 -1.189752 32 1 0 -1.535271 -2.019419 1.026492 33 1 0 -0.376973 1.023144 1.163579 34 1 0 -1.864322 0.423977 1.932569 35 1 0 -0.165975 -2.147788 -1.711284 36 1 0 -1.809382 -2.719920 -1.358796 37 1 0 -0.415355 -3.512131 -0.605526 38 1 0 -1.066916 1.224738 -1.353726 39 1 0 -2.850968 0.060767 -2.538579 40 1 0 -6.007413 -1.468694 0.964112 41 1 0 -5.253130 -0.322692 -3.115592 42 1 0 -3.519736 2.338855 2.291400 43 1 0 3.112708 -1.438321 3.192790 44 1 0 -2.623641 4.572581 -1.117832 45 1 0 5.124496 -0.935375 2.290809 46 1 0 3.117030 -0.112251 -1.424339 47 1 0 7.255014 -0.211699 1.311724 48 1 0 5.267211 0.615010 -2.421864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463810 0.000000 3 F 8.794683 4.697042 0.000000 4 O 4.668648 4.289489 6.325464 0.000000 5 N 5.155638 3.660240 6.246023 2.952355 0.000000 6 N 2.575441 5.343470 8.759402 3.148501 4.814872 7 N 6.016596 4.798460 6.617038 2.801328 1.362676 8 N 7.243439 5.049717 6.482355 4.817482 2.198617 9 N 9.385265 12.879664 15.859249 9.579665 11.082032 10 C 3.912031 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395887 2.406074 3.868410 12 C 3.743178 2.978668 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950441 14 C 3.921305 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157600 7.872739 3.048641 4.335278 16 C 5.267588 1.361998 3.602135 3.753325 3.516748 17 C 6.308913 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278459 10.026637 4.437273 5.686007 19 C 6.570201 2.343426 2.353921 4.888326 4.560270 20 C 7.450210 4.123955 2.364019 4.155528 4.698408 21 C 6.043790 3.880710 6.165813 4.230475 1.347388 22 C 1.724365 6.036139 10.202292 5.190743 5.932491 23 C 7.535920 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657018 11.188024 5.226927 6.624427 25 C 7.160294 5.445778 6.711464 4.050451 2.100844 26 C 4.724799 8.747155 12.493587 6.596297 7.748657 27 C 4.999353 8.088999 11.135785 4.943840 6.700442 28 C 6.102536 10.023935 13.601478 7.517611 8.760569 29 C 6.319482 9.453204 12.360368 6.112368 7.845007 30 C 6.795677 10.348911 13.548205 7.315963 8.810296 31 C 8.223336 11.741042 14.810937 8.540914 10.043699 32 H 2.778626 2.341791 6.096659 3.316047 4.137061 33 H 3.341905 3.897981 7.469359 2.612434 2.077573 34 H 3.490554 2.316417 6.362786 3.368110 2.063723 35 H 4.398462 4.964132 6.967430 2.554003 5.232807 36 H 4.789703 3.913717 5.479512 3.127872 5.219423 37 H 3.803968 4.607047 7.098178 3.867518 5.975321 38 H 5.274527 4.630903 6.429509 0.978330 2.458614 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964472 2.577776 2.617161 5.859939 5.262514 41 H 8.406658 5.207530 2.604388 4.775195 5.490166 42 H 5.950916 3.507532 6.178948 4.903518 2.135913 43 H 2.456337 6.849911 11.162554 6.238468 6.766754 44 H 8.093210 6.449540 7.221749 4.647963 3.142443 45 H 4.454132 8.719395 12.727612 7.093152 7.995573 46 H 4.932212 7.476016 10.218739 4.019480 6.054198 47 H 6.799630 10.878245 14.591812 8.554921 9.662053 48 H 7.142312 9.931003 12.481879 6.263222 8.147777 6 7 8 9 10 6 N 0.000000 7 N 5.098553 0.000000 8 N 6.970448 2.262725 0.000000 9 N 7.635691 10.674238 12.650185 0.000000 10 C 3.247230 3.008717 4.535005 10.416188 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586759 2.448054 3.626055 10.444391 1.555467 13 C 4.697326 3.474568 4.468201 11.870343 1.542534 14 C 3.052485 5.432122 7.084474 10.150859 2.571615 15 C 1.299551 4.923639 6.532229 8.897729 2.578491 16 C 5.542695 4.367732 4.759612 12.967201 2.584976 17 C 5.535673 3.760230 4.791139 12.277056 2.560811 18 C 1.384932 6.019302 7.781835 6.883251 4.474005 19 C 6.878147 5.297677 5.323381 14.271510 3.879441 20 C 6.873243 4.794412 5.348039 13.637181 3.858661 21 C 6.064833 2.209483 1.327574 12.259028 3.632191 22 C 2.321093 6.534606 8.004305 7.793690 4.859772 23 C 7.428952 5.449833 5.575267 14.552657 4.346410 24 C 2.463843 6.714898 8.607168 5.409099 5.579331 25 C 6.408367 1.327067 1.358938 11.695126 4.164698 26 C 3.757857 7.888447 9.665846 4.843251 6.870233 27 C 2.842626 6.515132 8.589701 4.844805 5.639279 28 C 4.895245 8.738304 10.580259 3.518583 7.969272 29 C 4.230823 7.516305 9.603133 3.519604 6.931647 30 C 5.091923 8.578091 10.557898 2.596063 8.003284 31 C 6.489617 9.704206 11.686800 1.164350 9.321745 32 H 3.335391 5.007077 6.147703 10.969635 2.149660 33 H 2.957929 2.747693 4.170652 9.466836 2.167434 34 H 4.075264 3.319155 3.931936 11.134911 2.198861 35 H 2.833046 5.338359 7.228896 9.375874 2.851616 36 H 4.089920 5.568707 7.053260 11.119648 2.787020 37 H 3.282585 6.432909 8.040890 10.195346 3.518846 38 H 3.801323 1.947136 4.085217 9.735298 1.947685 39 H 5.317704 3.599025 5.011921 11.585585 2.724557 40 H 7.604724 6.132477 5.880418 15.105309 4.740462 41 H 7.619030 5.367094 5.931097 14.054812 4.728656 42 H 6.418993 3.239036 2.154567 12.872237 4.037362 43 H 3.364248 7.402620 8.756312 7.762804 5.882142 44 H 7.112250 2.106055 2.154156 11.845755 5.001515 45 H 4.120759 8.301504 9.920905 5.643159 7.162962 46 H 2.462674 5.782429 7.942861 5.661710 4.860407 47 H 5.860906 9.682814 11.445777 3.501050 8.947057 48 H 4.858203 7.650244 9.798863 3.502963 7.255048 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511111 17 C 3.593323 3.657460 1.400548 3.658445 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859830 5.851420 20 C 4.768890 4.825089 2.447648 4.712979 6.205054 21 C 4.944836 2.547153 3.672465 6.174613 5.472461 22 C 3.934287 4.638753 6.242204 4.770087 2.452464 23 C 5.093241 5.108611 2.803936 5.204382 6.558385 24 C 4.961558 5.591968 7.085299 5.364137 3.597618 25 C 5.687404 3.498113 4.296530 6.631041 6.185484 26 C 6.196923 6.730840 8.383472 6.644484 4.749360 27 C 5.242609 5.840021 7.099715 5.413392 4.136185 28 C 7.390585 7.856027 9.488036 7.724277 5.998895 29 C 6.607682 7.104853 8.370381 6.689961 5.524622 30 C 7.574717 8.026876 9.489844 7.751235 6.330707 31 C 8.951730 9.348261 10.790293 9.061100 7.743966 32 H 1.093170 2.830949 2.645477 2.154435 2.110767 33 H 2.803132 1.091826 3.480525 4.166675 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156431 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677839 4.985589 40 H 5.163068 5.107560 3.433475 5.631377 6.486648 41 H 5.653771 5.732038 3.432499 5.421966 7.064752 42 H 5.135831 2.885249 3.971674 6.450513 5.658973 43 H 4.968225 5.524522 7.246706 5.806102 3.512021 44 H 6.536661 4.482065 5.098836 7.350341 7.022421 45 H 6.384861 6.909118 8.651795 6.950509 4.881177 46 H 4.590371 5.244220 6.256814 4.653983 3.728595 47 H 8.329752 8.756513 10.470757 8.698844 6.895260 48 H 7.068119 7.532781 8.616801 7.017714 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824671 4.349846 6.855402 4.591486 5.043046 22 C 6.701223 7.351366 1.374866 8.053102 8.615708 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850356 1.474339 9.307501 9.221425 25 C 4.971999 4.410590 7.279364 5.656800 5.155035 26 C 9.167886 9.211533 2.517488 10.536938 10.579183 27 C 8.153791 7.632925 2.490905 9.461281 9.008476 28 C 10.364839 10.207635 3.789930 11.727262 11.589189 29 C 9.476051 8.802725 3.773090 10.767144 10.168925 30 C 10.511094 10.032148 4.287210 11.839927 11.410745 31 C 11.858178 11.251404 5.718908 13.173085 12.621021 32 H 2.750476 3.871104 4.322418 3.982831 4.839311 33 H 4.150611 4.513113 3.650919 5.485965 5.770790 34 H 2.900063 4.132129 4.823935 4.176735 5.126414 35 H 4.571719 3.870866 4.128506 5.593719 5.021164 36 H 3.373489 3.036142 5.372132 4.159167 3.877715 37 H 4.551154 4.660706 4.313691 5.515867 5.606083 38 H 4.047306 2.925770 4.969528 5.108155 4.250590 39 H 3.356723 1.083086 6.671858 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168204 8.978188 3.405497 1.083817 42 H 3.748997 4.831328 7.131285 4.441381 5.401913 43 H 7.622844 8.392988 2.219316 8.962909 9.643480 44 H 5.862598 4.970523 7.982512 6.447429 5.625532 45 H 9.291744 9.602743 2.749723 10.662270 10.943900 46 H 7.394440 6.676414 2.679860 8.657726 8.040745 47 H 11.294660 11.236332 4.664060 12.665488 12.616456 48 H 9.813441 8.882869 4.639856 11.050970 10.217137 21 22 23 24 25 21 C 0.000000 22 C 6.939870 0.000000 23 C 5.126489 8.897539 0.000000 24 C 7.829246 2.544865 9.850680 0.000000 25 C 2.098493 7.726475 5.711966 7.948402 0.000000 26 C 8.877195 3.035532 11.155166 1.407115 9.067917 27 C 7.977372 3.786964 9.813500 1.406565 7.738824 28 C 9.904018 4.421827 12.262284 2.431996 9.878268 29 C 9.103244 4.971238 11.050376 2.432367 8.668896 30 C 10.013361 5.234326 12.222440 2.813037 9.702600 31 C 11.233165 6.642328 13.495431 4.244750 10.769672 32 H 4.989168 4.227658 4.857714 5.705385 6.083887 33 H 3.206484 3.878612 6.150666 4.666775 3.883868 34 H 2.655749 4.670641 5.116852 6.078344 4.152483 35 H 6.452473 4.889330 5.753962 4.937972 6.579965 36 H 6.207438 5.794686 4.346026 6.429291 6.650975 37 H 7.053861 4.629775 5.959653 5.384813 7.646225 38 H 3.704293 5.724642 5.156100 5.649576 3.172739 39 H 4.723205 7.343029 3.376873 7.483344 4.339568 40 H 5.104222 8.546819 2.165152 10.016715 6.404858 41 H 5.822750 9.490290 2.146821 9.898802 5.619297 42 H 1.080736 7.009621 5.209693 8.222033 3.157344 43 H 7.687285 1.079842 9.870385 2.952234 8.541916 44 H 3.143247 8.543543 6.314239 8.509154 1.081153 45 H 9.040808 2.737798 11.398046 2.167582 9.458916 46 H 7.373381 4.053389 8.911940 2.150086 7.029120 47 H 10.757128 5.080139 13.251012 3.414197 10.791269 48 H 9.418686 5.912399 11.202712 3.414756 8.755800 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541876 8.419835 33 H 5.751439 4.969860 6.850349 6.206462 7.053717 34 H 7.111140 6.530323 8.327088 7.835529 8.654858 35 H 6.278482 4.732845 7.223827 5.923403 7.078351 36 H 7.726448 6.404360 8.791230 7.649913 8.764954 37 H 6.548065 5.585556 7.652556 6.843471 7.788463 38 H 6.978003 5.294909 7.828806 6.367336 7.569207 39 H 8.874046 7.086674 9.762551 8.163989 9.453070 40 H 11.187050 10.279573 12.426380 11.612954 12.629386 41 H 11.281852 9.556430 12.219917 10.639986 11.934484 42 H 9.202218 8.531782 10.309919 9.714357 10.550358 43 H 2.925389 4.330673 4.264608 5.333173 5.312876 44 H 9.625774 8.149277 10.322739 8.955526 10.020560 45 H 1.084447 3.408720 2.132062 3.878704 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.371004 3.258472 0.000000 34 H 10.015320 2.626677 1.778357 0.000000 35 H 8.323587 3.063800 4.285344 4.772423 0.000000 36 H 10.048717 2.501088 4.735473 4.551944 1.775492 37 H 9.102870 2.479090 4.868257 4.902487 1.773788 38 H 8.734750 4.050846 2.617916 3.475170 3.509057 39 H 10.603457 4.332201 4.555523 4.593098 3.573699 40 H 13.989387 4.506355 6.160430 4.656749 6.460751 41 H 13.082483 5.818781 6.625668 6.125803 5.584103 42 H 11.816769 4.953043 3.588876 2.556543 6.884705 43 H 6.650396 5.160836 4.728042 5.461423 5.941637 44 H 10.988802 7.016917 4.780256 5.205038 7.180227 45 H 4.589534 6.864848 5.947487 7.128797 6.743573 46 H 4.604687 5.593547 4.493829 6.030775 3.873483 47 H 2.681454 8.978771 7.732659 9.162523 8.243670 48 H 2.681888 8.068776 6.699163 8.358011 6.136570 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195155 4.736508 2.437529 0.000000 40 H 4.958319 6.157151 6.085676 4.956938 0.000000 41 H 4.548894 6.314826 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532607 5.381972 4.737896 43 H 6.825423 5.583468 6.725470 8.406027 9.388531 44 H 7.341774 8.396520 3.699606 4.735679 7.230588 45 H 8.036348 6.761536 7.502153 9.376743 11.223366 46 H 5.574386 4.970652 4.392941 6.073588 9.528908 47 H 9.776816 8.567570 8.855648 10.818039 13.326396 48 H 7.894938 7.254235 6.452430 8.137914 11.955074 41 42 43 44 45 41 H 0.000000 42 H 6.270889 0.000000 43 H 10.536961 7.685627 0.000000 44 H 5.904994 4.173174 9.360454 0.000000 45 H 11.717494 9.243555 2.261375 10.099011 0.000000 46 H 8.541908 7.991326 4.803787 7.415989 4.302299 47 H 13.269029 11.115769 4.711869 11.241881 2.453858 48 H 10.584806 10.119137 6.354715 8.923474 4.963199 46 47 48 46 H 0.000000 47 H 4.961738 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691316 0.0621619 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375179930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3495 3256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1456 731. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000557 -0.000002509 -0.000001893 2 9 0.000000343 -0.000002401 -0.000000463 3 9 -0.000000044 0.000000579 -0.000000086 4 8 -0.000000197 0.000001227 0.000000490 5 7 0.000000168 -0.000001163 0.000002577 6 7 0.000000073 0.000000072 -0.000001153 7 7 -0.000000696 -0.000000016 0.000003239 8 7 -0.000000365 -0.000001036 0.000004415 9 7 -0.000000436 0.000002899 -0.000000007 10 6 0.000000033 -0.000000033 0.000000285 11 6 0.000000207 -0.000000333 -0.000001457 12 6 0.000000089 -0.000001131 0.000001163 13 6 0.000000032 0.000000125 -0.000000192 14 6 0.000000212 0.000000835 -0.000002593 15 6 0.000000462 -0.000001102 -0.000001601 16 6 0.000000050 -0.000001089 -0.000000301 17 6 -0.000000357 0.000001419 0.000000251 18 6 0.000000185 -0.000000826 -0.000001261 19 6 0.000000082 -0.000000919 -0.000000396 20 6 -0.000000294 0.000001563 0.000000391 21 6 -0.000000188 -0.000001992 0.000003288 22 6 0.000000545 -0.000002371 -0.000001710 23 6 0.000000103 0.000000466 -0.000000161 24 6 0.000000092 -0.000000019 -0.000001137 25 6 -0.000000579 0.000000151 0.000004918 26 6 0.000000423 -0.000000678 -0.000001235 27 6 -0.000000149 0.000001471 -0.000000752 28 6 0.000000092 0.000000039 -0.000001001 29 6 -0.000000246 0.000002166 -0.000000275 30 6 -0.000000114 0.000001499 -0.000000519 31 6 -0.000000212 0.000002301 -0.000000346 32 1 0.000000446 -0.000001321 -0.000001854 33 1 -0.000000007 -0.000001312 0.000001274 34 1 0.000000212 -0.000002366 0.000000802 35 1 0.000000027 0.000001825 -0.000002172 36 1 0.000000129 0.000001219 -0.000002568 37 1 0.000000351 0.000000582 -0.000003602 38 1 -0.000000359 0.000001311 0.000001613 39 1 -0.000000354 0.000002328 0.000000618 40 1 0.000000331 -0.000001850 -0.000000607 41 1 -0.000000417 0.000002633 0.000000537 42 1 -0.000000089 -0.000002982 0.000003263 43 1 0.000000656 -0.000003019 -0.000001945 44 1 -0.000000772 0.000000813 0.000005405 45 1 0.000000419 -0.000001833 -0.000001622 46 1 -0.000000189 0.000001944 -0.000000439 47 1 0.000000198 -0.000000478 -0.000001173 48 1 -0.000000454 0.000003314 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005405 RMS 0.000001479 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 0.000000062 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= 1.55D-11 DEPred=-1.28D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-5.73706433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 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2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07130 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.597626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785101 2.573021 2 9 0 -3.575952 -1.125947 1.748584 3 9 0 -7.051384 -1.125027 -1.411095 4 8 0 -0.882145 0.266430 -1.285297 5 7 0 -2.115588 2.064144 0.705490 6 7 0 1.549894 -1.023393 0.242613 7 7 0 -1.794339 2.768362 -0.416010 8 7 0 -3.442141 3.817356 0.726041 9 7 0 8.661447 1.011326 -1.651987 10 6 0 -1.571929 -0.220251 -0.149364 11 6 0 -0.893979 -1.579000 0.258541 12 6 0 -1.436426 0.809748 1.008314 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817071 -2.549945 -0.934169 15 6 0 0.478253 -1.405639 0.870551 16 6 0 -3.986884 -0.904010 0.469163 17 6 0 -3.548261 -0.266493 -1.777162 18 6 0 2.663828 -0.995034 1.065038 19 6 0 -5.327200 -1.132319 0.191429 20 6 0 -4.886030 -0.481848 -2.108336 21 6 0 -3.098634 2.706289 1.366342 22 6 0 2.423534 -1.376953 2.363750 23 6 0 -5.753533 -0.911340 -1.112620 24 6 0 3.958283 -0.571921 0.500204 25 6 0 -2.620970 3.804829 -0.356655 26 6 0 5.141471 -0.594477 1.261473 27 6 0 4.024912 -0.131199 -0.833869 28 6 0 6.350355 -0.188793 0.714233 29 6 0 5.229236 0.276422 -1.392255 30 6 0 6.403528 0.251211 -0.620690 31 6 0 7.648654 0.670291 -1.189757 32 1 0 -1.535275 -2.019414 1.026523 33 1 0 -0.376974 1.023143 1.163583 34 1 0 -1.864332 0.423990 1.932567 35 1 0 -0.165983 -2.147821 -1.711254 36 1 0 -1.809393 -2.719941 -1.358758 37 1 0 -0.415369 -3.512151 -0.605480 38 1 0 -1.066903 1.224716 -1.353729 39 1 0 -2.850952 0.060738 -2.538579 40 1 0 -6.007423 -1.468677 0.964107 41 1 0 -5.253113 -0.322718 -3.115604 42 1 0 -3.519731 2.338886 2.291373 43 1 0 3.112719 -1.438321 3.192795 44 1 0 -2.623603 4.572571 -1.117876 45 1 0 5.124531 -0.935548 2.290749 46 1 0 3.116985 -0.112087 -1.424281 47 1 0 7.255041 -0.211845 1.311663 48 1 0 5.267157 0.615196 -2.421809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463836 0.000000 3 F 8.794699 4.697041 0.000000 4 O 4.668648 4.289492 6.325463 0.000000 5 N 5.155655 3.660245 6.246025 2.952354 0.000000 6 N 2.575441 5.343478 8.759398 3.148486 4.814862 7 N 6.016607 4.798464 6.617038 2.801324 1.362676 8 N 7.243458 5.049728 6.482371 4.817482 2.198617 9 N 9.385264 12.879664 15.859227 9.579639 11.081995 10 C 3.912038 2.904927 5.695174 1.415275 2.498961 11 C 2.852930 3.101364 6.395890 2.406073 3.868409 12 C 3.743194 2.978672 6.412850 2.421378 1.458244 13 C 5.064400 2.381494 4.152692 2.433210 2.950443 14 C 3.921299 4.103213 6.412839 2.838925 5.066009 15 C 1.767061 4.157613 7.872743 3.048636 4.335280 16 C 5.267607 1.361998 3.602135 3.753326 3.516751 17 C 6.308921 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278473 10.026638 4.437262 5.686006 19 C 6.570221 2.343426 2.353921 4.888326 4.560273 20 C 7.450220 4.123955 2.364018 4.155527 4.698409 21 C 6.043812 3.880719 6.165823 4.230475 1.347388 22 C 1.724365 6.036162 10.202303 5.190739 5.932504 23 C 7.535936 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657028 11.188018 5.226910 6.624416 25 C 7.160307 5.445786 6.711475 4.050451 2.100845 26 C 4.724800 8.747182 12.493590 6.596298 7.748696 27 C 4.999352 8.088987 11.135762 4.943795 6.700365 28 C 6.102536 10.023956 13.601476 7.517607 8.760593 29 C 6.319481 9.453192 12.360341 6.112325 7.844930 30 C 6.795676 10.348915 13.548189 7.315940 8.810268 31 C 8.223335 11.741043 14.810918 8.540888 10.043666 32 H 2.778626 2.341797 6.096668 3.316048 4.137061 33 H 3.341914 3.897983 7.469360 2.612436 2.077573 34 H 3.490580 2.316419 6.362785 3.368110 2.063723 35 H 4.398455 4.964130 6.967421 2.554005 5.232807 36 H 4.789700 3.913709 5.479503 3.127875 5.219421 37 H 3.803958 4.607045 7.098173 3.867519 5.975321 38 H 5.274528 4.630906 6.429510 0.978330 2.458610 39 H 6.525631 4.507063 4.507870 2.342910 3.883090 40 H 6.964496 2.577775 2.617161 5.859940 5.262518 41 H 8.406666 5.207530 2.604387 4.775193 5.490167 42 H 5.950943 3.507542 6.178959 4.903520 2.135913 43 H 2.456338 6.849937 11.162569 6.238464 6.766767 44 H 8.093220 6.449548 7.221762 4.647962 3.142443 45 H 4.454133 8.719437 12.727625 7.093167 7.995656 46 H 4.932210 7.475987 10.218705 4.019407 6.054067 47 H 6.799630 10.878276 14.591817 8.554926 9.662105 48 H 7.142310 9.930978 12.481841 6.263163 8.147661 6 7 8 9 10 6 N 0.000000 7 N 5.098537 0.000000 8 N 6.970435 2.262725 0.000000 9 N 7.635691 10.674187 12.650125 0.000000 10 C 3.247223 3.008716 4.535008 10.416171 0.000000 11 C 2.506286 4.490570 5.986012 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444370 1.555466 13 C 4.697320 3.474569 4.468211 11.870325 1.542535 14 C 3.052490 5.432120 7.084477 10.150872 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542696 4.367733 4.759625 12.967191 2.584977 17 C 5.535663 3.760229 4.791150 12.277029 2.560811 18 C 1.384932 6.019294 7.781830 6.883250 4.474002 19 C 6.878147 5.297679 5.323396 14.271497 3.879442 20 C 6.873234 4.794412 5.348053 13.637153 3.858662 21 C 6.064825 2.209483 1.327574 12.258984 3.632194 22 C 2.321093 6.534612 8.004316 7.793688 4.859776 23 C 7.428947 5.449834 5.575283 14.552636 4.346411 24 C 2.463842 6.714878 8.607150 5.409098 5.579323 25 C 6.408350 1.327067 1.358937 11.695062 4.164700 26 C 3.757854 7.888478 9.665886 4.843251 6.870243 27 C 2.842629 6.515039 8.589603 4.844805 5.639246 28 C 4.895244 8.738321 10.580281 3.518583 7.969276 29 C 4.230824 7.516210 9.603029 3.519604 6.931616 30 C 5.091923 8.578051 10.557854 2.596063 8.003270 31 C 6.489617 9.704160 11.686747 1.164350 9.321729 32 H 3.335392 5.007076 6.147708 10.969637 2.149661 33 H 2.957924 2.747695 4.170650 9.466817 2.167435 34 H 4.075266 3.319156 3.931936 11.134900 2.198859 35 H 2.833049 5.338357 7.228898 9.375886 2.851616 36 H 4.089924 5.568705 7.053263 11.119659 2.787019 37 H 3.282596 6.432907 8.040894 10.195371 3.518846 38 H 3.801305 1.947132 4.085215 9.735259 1.947684 39 H 5.317689 3.599022 5.011929 11.585551 2.724556 40 H 7.604727 6.132479 5.880433 15.105301 4.740464 41 H 7.619020 5.367094 5.931110 14.054779 4.728656 42 H 6.418990 3.239036 2.154567 12.872203 4.037365 43 H 3.364248 7.402626 8.756324 7.762800 5.882146 44 H 7.112230 2.106055 2.154155 11.845678 5.001517 45 H 4.120753 8.301581 9.921002 5.643160 7.162986 46 H 2.462679 5.782274 7.942704 5.661711 4.860352 47 H 5.860903 9.682860 11.445835 3.501049 8.947071 48 H 4.858206 7.650103 9.798707 3.502963 7.255003 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092482 0.000000 15 C 1.512492 2.931367 3.900121 2.498863 0.000000 16 C 3.172701 3.119693 1.398411 3.837467 4.511118 17 C 3.593323 3.657460 1.400548 3.658440 4.951853 18 C 3.694516 4.480238 5.950371 4.304792 2.232299 19 C 4.456173 4.424595 2.458227 4.859825 5.851427 20 C 4.768890 4.825090 2.447648 4.712974 6.205054 21 C 4.944838 2.547153 3.672472 6.174615 5.472465 22 C 3.934288 4.638767 6.242212 4.770083 2.452465 23 C 5.093243 5.108612 2.803935 5.204377 6.558389 24 C 4.961558 5.591964 7.085293 5.364141 3.597617 25 C 5.687405 3.498113 4.296538 6.631043 6.185482 26 C 6.196920 6.730874 8.383480 6.644465 4.749358 27 C 5.242611 5.839968 7.099687 5.413426 4.136186 28 C 7.390582 7.856050 9.488039 7.724264 5.998894 29 C 6.607683 7.104802 8.370352 6.689994 5.524623 30 C 7.574717 8.026861 9.489830 7.751244 6.330706 31 C 8.951730 9.348243 10.790277 9.061112 7.743966 32 H 1.093170 2.830946 2.645482 2.154436 2.110768 33 H 2.803131 1.091826 3.480527 4.166678 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156441 35 H 2.175690 4.213940 3.563851 1.090633 2.762533 36 H 2.180685 4.266244 2.720827 1.092648 3.454061 37 H 2.170869 4.725007 4.033389 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806115 3.775406 39 H 3.787131 3.891317 2.134659 3.677835 4.985583 40 H 5.163071 5.107562 3.433475 5.631372 6.486657 41 H 5.653772 5.732039 3.432499 5.421961 7.064750 42 H 5.135836 2.885250 3.971681 6.450517 5.658982 43 H 4.968226 5.524535 7.246714 5.806099 3.512022 44 H 6.536661 4.482066 5.098843 7.350343 7.022417 45 H 6.384854 6.909186 8.651816 6.950468 4.881173 46 H 4.590376 5.244125 6.256769 4.654047 3.728597 47 H 8.329749 8.756557 10.470768 8.698820 6.895258 48 H 7.068123 7.532703 8.616760 7.017764 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677972 6.870147 0.000000 19 C 1.387699 2.790991 8.039811 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824680 4.349853 6.855402 4.591496 5.043054 22 C 6.701238 7.351367 1.374866 8.053117 8.615712 23 C 2.371317 2.391792 8.694893 1.389654 1.388696 24 C 7.952164 7.850342 1.474339 9.307501 9.221413 25 C 4.972008 4.410598 7.279353 5.656811 5.155045 26 C 9.167901 9.211531 2.517488 10.536951 10.579181 27 C 8.153771 7.632892 2.490905 9.461261 9.008446 28 C 10.364849 10.207628 3.789930 11.727270 11.589181 29 C 9.476030 8.802690 3.773090 10.767123 10.168891 30 C 10.511088 10.032125 4.287209 11.839919 11.410722 31 C 11.858169 11.251378 5.718907 13.173074 12.620995 32 H 2.750484 3.871110 4.322418 3.982840 4.839319 33 H 4.150612 4.513114 3.650921 5.485967 5.770792 34 H 2.900062 4.132127 4.823947 4.176735 5.126412 35 H 4.571714 3.870858 4.128503 5.593712 5.021154 36 H 3.373480 3.036137 5.372132 4.159158 3.877708 37 H 4.551151 4.660702 4.313694 5.515863 5.606079 38 H 4.047307 2.925772 4.969514 5.108156 4.250592 39 H 3.356723 1.083086 6.671844 3.874033 2.149663 40 H 2.155551 3.873924 8.684764 1.082992 3.416323 41 H 3.846009 2.168204 8.978180 3.405497 1.083817 42 H 3.749007 4.831335 7.131292 4.441393 5.401922 43 H 7.622861 8.392991 2.219315 8.962927 9.643486 44 H 5.862607 4.970533 7.982497 6.447440 5.625544 45 H 9.291773 9.602752 2.749721 10.662295 10.943908 46 H 7.394404 6.676366 2.679861 8.657693 8.040702 47 H 11.294679 11.236332 4.664060 12.665504 12.616454 48 H 9.813407 8.882822 4.639856 11.050937 10.217092 21 22 23 24 25 21 C 0.000000 22 C 6.939887 0.000000 23 C 5.126498 8.897549 0.000000 24 C 7.829235 2.544865 9.850674 0.000000 25 C 2.098493 7.726480 5.711978 7.948378 0.000000 26 C 8.877239 3.035534 11.155171 1.407115 9.067950 27 C 7.977290 3.786962 9.813476 1.406565 7.738720 28 C 9.904046 4.421827 12.262283 2.431996 9.878284 29 C 9.103160 4.971236 11.050348 2.432367 8.668786 30 C 10.013330 5.234325 12.222425 2.813037 9.702550 31 C 11.233127 6.642327 13.495412 4.244750 10.769613 32 H 4.989172 4.227659 4.857723 5.705385 6.083890 33 H 3.206481 3.878622 6.150668 4.666771 3.883866 34 H 2.655749 4.670664 5.116850 6.078350 4.152483 35 H 6.452474 4.889324 5.753953 4.937972 6.579966 36 H 6.207438 5.794683 4.346017 6.429294 6.650978 37 H 7.053863 4.629769 5.959649 5.384823 7.646227 38 H 3.704291 5.724638 5.156101 5.649554 3.172738 39 H 4.723208 7.343023 3.376873 7.483324 4.339575 40 H 5.104233 8.546839 2.165152 10.016720 6.404869 41 H 5.822757 9.490291 2.146820 9.898786 5.619308 42 H 1.080737 7.009643 5.209704 8.222030 3.157343 43 H 7.687303 1.079842 9.870397 2.952232 8.541921 44 H 3.143247 8.543544 6.314251 8.509124 1.081153 45 H 9.040904 2.737801 11.398061 2.167582 9.459001 46 H 7.373244 4.053386 8.911904 2.150086 7.028953 47 H 10.757188 5.080141 13.251018 3.414197 10.791319 48 H 9.418556 5.912396 11.202674 3.414756 8.755636 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159715 8.101349 7.541880 8.419836 33 H 5.751479 4.969800 6.850377 6.206407 7.053703 34 H 7.111182 6.530283 8.327120 7.835491 8.654853 35 H 6.278459 4.732881 7.223810 5.923437 7.078358 36 H 7.726430 6.404390 8.791217 7.649942 8.764962 37 H 6.548038 5.585615 7.652540 6.843527 7.788484 38 H 6.978011 5.294840 7.828804 6.367268 7.569174 39 H 8.874036 7.086634 9.762536 8.163946 9.453041 40 H 11.187068 10.279558 12.426392 11.612938 12.629383 41 H 11.281844 9.556397 12.219904 10.639950 11.934457 42 H 9.202268 8.531711 10.309953 9.714283 10.550336 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625801 8.149163 10.322748 8.955404 10.020501 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370987 3.258465 0.000000 34 H 10.015312 2.626674 1.778357 0.000000 35 H 8.323597 3.063800 4.285349 4.772424 0.000000 36 H 10.048726 2.501089 4.735473 4.551938 1.775492 37 H 9.102893 2.479090 4.868259 4.902487 1.773788 38 H 8.734713 4.050845 2.617917 3.475168 3.509058 39 H 10.603425 4.332204 4.555523 4.593095 3.573690 40 H 13.989381 4.506364 6.160431 4.656749 6.460745 41 H 13.082452 5.818789 6.625670 6.125801 5.584093 42 H 11.816739 4.953049 3.588874 2.556544 6.884708 43 H 6.650392 5.160838 4.728051 5.461448 5.941630 44 H 10.988732 7.016920 4.780255 5.205038 7.180228 45 H 4.589535 6.864841 5.947565 7.128874 6.743528 46 H 4.604688 5.593554 4.493722 6.030698 3.873556 47 H 2.681454 8.978768 7.732709 9.162575 8.243642 48 H 2.681887 8.068782 6.699080 8.357947 6.136624 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013931 4.839657 0.000000 39 H 3.195153 4.736504 2.437529 0.000000 40 H 4.958309 6.157147 6.085678 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468420 7.229347 4.532605 5.381976 4.737909 43 H 6.825421 5.583464 6.725465 8.406022 9.388555 44 H 7.341778 8.396521 3.699605 4.735686 7.230600 45 H 8.036309 6.761473 7.502187 9.376744 11.223396 46 H 5.574441 4.970753 4.392827 6.073533 9.528880 47 H 9.776792 8.567535 8.855663 10.818030 13.326417 48 H 7.894984 7.254319 6.452334 8.137859 11.955045 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685652 0.000000 44 H 5.905006 4.173174 9.360454 0.000000 45 H 11.717495 9.243657 2.261384 10.099093 0.000000 46 H 8.541865 7.991205 4.803780 7.415811 4.302299 47 H 13.269020 11.115835 4.711872 11.241927 2.453860 48 H 10.584758 10.119022 6.354708 8.923292 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691303 0.0621622 0.0589692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376352997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000003 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3003. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1458 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2428 915. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000664 -0.000002919 -0.000001976 2 9 0.000000473 -0.000002330 -0.000000737 3 9 -0.000000067 0.000000560 -0.000000116 4 8 -0.000000286 0.000001290 0.000000546 5 7 -0.000000572 -0.000000899 0.000002541 6 7 0.000000296 -0.000000266 -0.000001352 7 7 -0.000000121 0.000000453 0.000003571 8 7 -0.000000514 -0.000001453 0.000005046 9 7 -0.000000302 0.000002926 -0.000000113 10 6 -0.000000040 -0.000000079 -0.000000175 11 6 0.000000282 -0.000000516 -0.000001519 12 6 -0.000000090 -0.000001454 0.000001185 13 6 -0.000000038 0.000000069 0.000000343 14 6 0.000000171 0.000000948 -0.000002437 15 6 0.000000073 -0.000000586 -0.000001285 16 6 0.000000317 -0.000000988 -0.000000330 17 6 -0.000000103 0.000001437 0.000000378 18 6 0.000000376 -0.000000793 -0.000001429 19 6 0.000000248 -0.000000936 -0.000000328 20 6 -0.000000194 0.000001655 0.000000162 21 6 -0.000000137 -0.000001792 0.000003695 22 6 0.000000454 -0.000002046 -0.000001753 23 6 -0.000000232 0.000000370 0.000000059 24 6 0.000000164 -0.000000040 -0.000001012 25 6 -0.000000524 -0.000000221 0.000004097 26 6 0.000000065 -0.000000705 -0.000001297 27 6 -0.000000059 0.000001358 -0.000000481 28 6 0.000000164 0.000000109 -0.000001088 29 6 -0.000000204 0.000002195 -0.000000424 30 6 -0.000000139 0.000001513 -0.000000580 31 6 -0.000000391 0.000002237 -0.000000151 32 1 0.000000332 -0.000001330 -0.000001838 33 1 0.000000050 -0.000001331 0.000001227 34 1 0.000000203 -0.000002313 0.000000864 35 1 0.000000032 0.000001776 -0.000002202 36 1 0.000000187 0.000001193 -0.000002565 37 1 0.000000394 0.000000579 -0.000003636 38 1 -0.000000373 0.000001288 0.000001510 39 1 -0.000000419 0.000002351 0.000000515 40 1 0.000000314 -0.000001842 -0.000000636 41 1 -0.000000399 0.000002650 0.000000471 42 1 0.000000116 -0.000002907 0.000002968 43 1 0.000000604 -0.000003057 -0.000001829 44 1 -0.000000786 0.000000889 0.000005372 45 1 0.000000464 -0.000001768 -0.000001657 46 1 -0.000000222 0.000001922 -0.000000494 47 1 0.000000202 -0.000000461 -0.000001152 48 1 -0.000000432 0.000003264 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005372 RMS 0.000001481 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 0.000000075 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= 9.55D-12 DEPred=-2.60D-11 R=-3.68D-01 Trust test=-3.68D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.93261855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.51920 0.48080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 -0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 -0.00000 -0.00000 2.65566 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D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 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=-1.950776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785098 2.573012 2 9 0 -3.575942 -1.125955 1.748581 3 9 0 -7.051386 -1.125028 -1.411085 4 8 0 -0.882150 0.266443 -1.285301 5 7 0 -2.115592 2.064144 0.705500 6 7 0 1.549897 -1.023391 0.242606 7 7 0 -1.794348 2.768369 -0.415997 8 7 0 -3.442156 3.817347 0.726061 9 7 0 8.661460 1.011300 -1.651983 10 6 0 -1.571929 -0.220246 -0.149369 11 6 0 -0.893977 -1.578995 0.258528 12 6 0 -1.436426 0.809747 1.008314 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817065 -2.549933 -0.934187 15 6 0 0.478254 -1.405635 0.870542 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548266 -0.266484 -1.777161 18 6 0 2.663828 -0.995031 1.065034 19 6 0 -5.327197 -1.132323 0.191432 20 6 0 -4.886036 -0.481840 -2.108332 21 6 0 -3.098641 2.706280 1.366356 22 6 0 2.423530 -1.376949 2.363746 23 6 0 -5.753536 -0.911338 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620986 3.804830 -0.356637 26 6 0 5.141463 -0.594435 1.261489 27 6 0 4.024927 -0.131245 -0.833884 28 6 0 6.350350 -0.188758 0.714250 29 6 0 5.229254 0.276369 -1.392269 30 6 0 6.403536 0.251198 -0.620689 31 6 0 7.648666 0.670271 -1.189754 32 1 0 -1.535273 -2.019415 1.026507 33 1 0 -0.376974 1.023145 1.163580 34 1 0 -1.864327 0.423984 1.932567 35 1 0 -0.165978 -2.147804 -1.711270 36 1 0 -1.809387 -2.719930 -1.358778 37 1 0 -0.415361 -3.512140 -0.605504 38 1 0 -1.066910 1.224728 -1.353728 39 1 0 -2.850962 0.060753 -2.538579 40 1 0 -6.007417 -1.468686 0.964111 41 1 0 -5.253122 -0.322706 -3.115597 42 1 0 -3.519734 2.338870 2.291386 43 1 0 3.112713 -1.438319 3.192793 44 1 0 -2.623625 4.572575 -1.117855 45 1 0 5.124514 -0.935465 2.290778 46 1 0 3.117008 -0.112165 -1.424309 47 1 0 7.255029 -0.211778 1.311693 48 1 0 5.267184 0.615106 -2.421835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155646 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016602 4.798461 6.617038 2.801326 1.362676 8 N 7.243448 5.049721 6.482361 4.817482 2.198617 9 N 9.385264 12.879663 15.859239 9.579653 11.082016 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743185 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686007 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043800 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190742 5.932498 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624423 25 C 7.160300 5.445780 6.711468 4.050451 2.100844 26 C 4.724800 8.747167 12.493589 6.596299 7.748679 27 C 4.999353 8.088992 11.135775 4.943818 6.700404 28 C 6.102536 10.023945 13.601478 7.517611 8.760584 29 C 6.319481 9.453197 12.360356 6.112348 7.844969 30 C 6.795677 10.348912 13.548198 7.315953 8.810284 31 C 8.223336 11.741042 14.810929 8.540903 10.043685 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341910 3.897981 7.469359 2.612435 2.077573 34 H 3.490566 2.316417 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950929 3.507535 6.178952 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238467 6.766761 44 H 8.093215 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719415 12.727618 7.093161 7.995618 46 H 4.932211 7.476000 10.218723 4.019444 6.054132 47 H 6.799630 10.878260 14.591815 8.554926 9.662082 48 H 7.142311 9.930990 12.481861 6.263193 8.147719 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674216 12.650159 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626055 10.444381 1.555467 13 C 4.697323 3.474568 4.468204 11.870335 1.542534 14 C 3.052487 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967197 2.584976 17 C 5.535669 3.760229 4.791143 12.277044 2.560811 18 C 1.384932 6.019300 7.781834 6.883250 4.474004 19 C 6.878146 5.297677 5.323386 14.271504 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064830 2.209483 1.327574 12.259009 3.632192 22 C 2.321093 6.534610 8.004311 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714890 8.607161 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695098 4.164699 26 C 3.757856 7.888465 9.665869 4.843251 6.870239 27 C 2.842628 6.515087 8.589653 4.844805 5.639263 28 C 4.895245 8.738316 10.580274 3.518583 7.969275 29 C 4.230823 7.516259 9.603083 3.519604 6.931632 30 C 5.091923 8.578074 10.557879 2.596063 8.003278 31 C 6.489617 9.704186 11.686777 1.164350 9.321738 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170651 9.466827 2.167435 34 H 4.075265 3.319155 3.931936 11.134906 2.198860 35 H 2.833047 5.338358 7.228897 9.375879 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282590 6.432908 8.040892 10.195357 3.518846 38 H 3.801316 1.947134 4.085216 9.735281 1.947685 39 H 5.317698 3.599024 5.011925 11.585571 2.724557 40 H 7.604725 6.132478 5.880423 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418992 3.239036 2.154567 12.872222 4.037363 43 H 3.364248 7.402623 8.756318 7.762802 5.882144 44 H 7.112242 2.106055 2.154156 11.845722 5.001516 45 H 4.120756 8.301546 9.920958 5.643160 7.162975 46 H 2.462676 5.782351 7.942782 5.661710 4.860379 47 H 5.860905 9.682841 11.445811 3.501049 8.947065 48 H 4.858204 7.650174 9.798786 3.502963 7.255025 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672467 6.174614 5.472463 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803935 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730858 8.383477 6.644474 4.749359 27 C 5.242610 5.839994 7.099702 5.413409 4.136185 28 C 7.390583 7.856040 9.488038 7.724269 5.998895 29 C 6.607683 7.104828 8.370367 6.689977 5.524623 30 C 7.574717 8.026869 9.489838 7.751239 6.330706 31 C 8.951730 9.348253 10.790286 9.061105 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107560 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450514 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384858 6.909154 8.651806 6.950487 4.881175 46 H 4.590374 5.244171 6.256792 4.654015 3.728596 47 H 8.329750 8.756537 10.470764 8.698831 6.895259 48 H 7.068121 7.532742 8.616781 7.017739 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855403 4.591490 5.043049 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972002 4.410593 7.279360 5.656804 5.155039 26 C 9.167894 9.211533 2.517488 10.536944 10.579183 27 C 8.153781 7.632910 2.490905 9.461271 9.008463 28 C 10.364844 10.207633 3.789930 11.727266 11.589187 29 C 9.476041 8.802709 3.773090 10.767134 10.168910 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858174 11.251393 5.718907 13.173080 12.621010 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513113 3.650921 5.485966 5.770791 34 H 2.900062 4.132128 4.823941 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021159 36 H 3.373485 3.036140 5.372131 4.159163 3.877712 37 H 4.551152 4.660704 4.313692 5.515865 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131289 4.441385 5.401916 43 H 7.622851 8.392990 2.219315 8.962916 9.643483 44 H 5.862602 4.970527 7.982506 6.447433 5.625537 45 H 9.291758 9.602749 2.749722 10.662282 10.943905 46 H 7.394422 6.676391 2.679860 8.657709 8.040725 47 H 11.294670 11.236334 4.664060 12.665496 12.616456 48 H 9.813424 8.882847 4.639856 11.050954 10.217116 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726478 5.711971 7.948392 0.000000 26 C 8.877220 3.035533 11.155169 1.407115 9.067937 27 C 7.977332 3.786963 9.813489 1.406565 7.738774 28 C 9.904035 4.421827 12.262284 2.431996 9.878280 29 C 9.103203 4.971237 11.050363 2.432367 8.668843 30 C 10.013348 5.234326 12.222434 2.813037 9.702579 31 C 11.233148 6.642327 13.495423 4.244750 10.769647 32 H 4.989169 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878617 6.150667 4.666774 3.883867 34 H 2.655749 4.670652 5.116851 6.078347 4.152483 35 H 6.452474 4.889327 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346022 6.429292 6.650976 37 H 7.053862 4.629772 5.959651 5.384817 7.646226 38 H 3.704292 5.724641 5.156101 5.649566 3.172738 39 H 4.723206 7.343027 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404862 41 H 5.822753 9.490291 2.146821 9.898796 5.619302 42 H 1.080736 7.009631 5.209697 8.222033 3.157343 43 H 7.687294 1.079842 9.870390 2.952233 8.541919 44 H 3.143247 8.543545 6.314244 8.509142 1.081153 45 H 9.040859 2.737800 11.398054 2.167582 9.458963 46 H 7.373312 4.053387 8.911923 2.150086 7.029036 47 H 10.757162 5.080140 13.251015 3.414197 10.791299 48 H 9.418622 5.912397 11.202694 3.414756 8.755719 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751461 4.969830 6.850365 6.206434 7.053711 34 H 7.111161 6.530302 8.327104 7.835510 8.654856 35 H 6.278469 4.732864 7.223818 5.923420 7.078354 36 H 7.726438 6.404375 8.791222 7.649928 8.764958 37 H 6.548050 5.585585 7.652546 6.843499 7.788472 38 H 6.978010 5.294876 7.828808 6.367304 7.569193 39 H 8.874043 7.086656 9.762545 8.163970 9.453058 40 H 11.187059 10.279565 12.426386 11.612946 12.629384 41 H 11.281850 9.556415 12.219912 10.639970 11.934472 42 H 9.202245 8.531747 10.309939 9.714321 10.550349 43 H 2.925390 4.330670 4.264608 5.333170 5.312874 44 H 9.625792 8.149222 10.322749 8.955468 10.020535 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258469 0.000000 34 H 10.015317 2.626675 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102880 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050846 2.617917 3.475170 3.509058 39 H 10.603444 4.332202 4.555524 4.593097 3.573695 40 H 13.989384 4.506359 6.160430 4.656748 6.460748 41 H 13.082470 5.818784 6.625669 6.125802 5.584099 42 H 11.816756 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728046 5.461434 5.941634 44 H 10.988772 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864845 5.947529 7.128837 6.743549 46 H 4.604688 5.593551 4.493774 6.030735 3.873521 47 H 2.681454 8.978769 7.732686 9.162550 8.243655 48 H 2.681888 8.068779 6.699121 8.357978 6.136597 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195154 4.736506 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737901 43 H 6.825422 5.583466 6.725468 8.406025 9.388541 44 H 7.341775 8.396521 3.699605 4.735682 7.230593 45 H 8.036327 6.761502 7.502173 9.376745 11.223380 46 H 5.574414 4.970704 4.392885 6.073562 9.528894 47 H 9.776803 8.567550 8.855659 10.818037 13.326406 48 H 7.894962 7.254277 6.452383 8.137889 11.955060 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685639 0.000000 44 H 5.904999 4.173174 9.360455 0.000000 45 H 11.717496 9.243609 2.261380 10.099057 0.000000 46 H 8.541889 7.991265 4.803783 7.415900 4.302299 47 H 13.269026 11.115805 4.711871 11.241910 2.453859 48 H 10.584784 10.119079 6.354711 8.923385 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375991132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1927. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3320 2889. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000609 -0.000002680 -0.000001926 2 9 0.000000394 -0.000002384 -0.000000520 3 9 -0.000000044 0.000000573 -0.000000094 4 8 -0.000000239 0.000001234 0.000000525 5 7 -0.000000038 -0.000001160 0.000002554 6 7 0.000000141 -0.000000058 -0.000001213 7 7 -0.000000515 0.000000181 0.000003436 8 7 -0.000000377 -0.000001144 0.000004549 9 7 -0.000000413 0.000002904 -0.000000036 10 6 0.000000010 -0.000000060 0.000000129 11 6 0.000000230 -0.000000386 -0.000001464 12 6 0.000000012 -0.000001251 0.000001165 13 6 0.000000021 0.000000105 -0.000000001 14 6 0.000000195 0.000000887 -0.000002519 15 6 0.000000311 -0.000000895 -0.000001512 16 6 0.000000130 -0.000001041 -0.000000382 17 6 -0.000000263 0.000001422 0.000000309 18 6 0.000000249 -0.000000834 -0.000001322 19 6 0.000000138 -0.000000926 -0.000000370 20 6 -0.000000252 0.000001596 0.000000316 21 6 -0.000000154 -0.000001904 0.000003430 22 6 0.000000521 -0.000002225 -0.000001736 23 6 -0.000000025 0.000000429 -0.000000078 24 6 0.000000113 -0.000000030 -0.000001103 25 6 -0.000000633 0.000000063 0.000004627 26 6 0.000000280 -0.000000693 -0.000001270 27 6 -0.000000130 0.000001426 -0.000000625 28 6 0.000000126 0.000000043 -0.000000987 29 6 -0.000000298 0.000002180 -0.000000362 30 6 -0.000000149 0.000001486 -0.000000503 31 6 -0.000000167 0.000002313 -0.000000323 32 1 0.000000411 -0.000001324 -0.000001857 33 1 0.000000010 -0.000001318 0.000001256 34 1 0.000000217 -0.000002336 0.000000820 35 1 0.000000035 0.000001807 -0.000002194 36 1 0.000000151 0.000001206 -0.000002570 37 1 0.000000371 0.000000576 -0.000003619 38 1 -0.000000369 0.000001302 0.000001565 39 1 -0.000000381 0.000002337 0.000000580 40 1 0.000000324 -0.000001845 -0.000000618 41 1 -0.000000409 0.000002639 0.000000512 42 1 -0.000000018 -0.000002968 0.000003179 43 1 0.000000631 -0.000003033 -0.000001897 44 1 -0.000000774 0.000000823 0.000005410 45 1 0.000000441 -0.000001812 -0.000001634 46 1 -0.000000193 0.000001942 -0.000000456 47 1 0.000000203 -0.000000473 -0.000001173 48 1 -0.000000436 0.000003307 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005410 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000025 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= -4.96D-11 DEPred=-1.95D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.02794530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 -0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 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2.10437 A59 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 -0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 -0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 -0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79575 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12175 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 -0.00000 0.00000 0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D13 2.12956 0.00000 0.00000 0.00000 0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 0.00000 0.00000 -2.06334 D15 -0.00690 -0.00000 0.00000 0.00000 0.00000 -0.00690 D16 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D19 0.02357 0.00000 0.00000 -0.00000 -0.00000 0.02356 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00500 0.00000 0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 0.00000 0.00000 0.00000 0.00000 -3.13435 D24 0.00611 -0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 0.00000 0.00000 -0.00000 -0.00000 -0.92237 D31 1.25291 -0.00000 0.00000 -0.00000 -0.00000 1.25290 D32 -2.98310 0.00000 0.00000 -0.00000 -0.00000 -2.98311 D33 -2.99005 0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 0.00000 -0.00000 -0.00000 1.23239 D36 1.17194 -0.00000 0.00000 -0.00000 -0.00000 1.17194 D37 -2.93598 -0.00000 0.00000 -0.00000 -0.00000 -2.93598 D38 -0.88880 -0.00000 0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 0.00000 -0.00000 -0.00000 -0.93643 D41 -3.03654 -0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D43 1.11043 -0.00000 0.00000 -0.00000 -0.00000 1.11043 D44 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 -0.00000 0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 0.00000 0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 0.00000 0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 0.00000 0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 0.00000 0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 D54 1.12803 0.00000 0.00000 0.00000 0.00000 1.12803 D55 -0.97687 0.00000 0.00000 0.00000 0.00000 -0.97687 D56 -3.06376 0.00000 0.00000 0.00000 0.00000 -3.06376 D57 -1.08110 -0.00000 0.00000 0.00000 0.00000 -1.08109 D58 3.09719 -0.00000 0.00000 0.00000 0.00000 3.09719 D59 1.01030 -0.00000 0.00000 0.00000 0.00000 1.01030 D60 -3.12105 0.00000 0.00000 0.00000 0.00000 -3.12104 D61 1.05724 0.00000 0.00000 0.00000 0.00000 1.05724 D62 -1.02965 0.00000 0.00000 0.00000 0.00000 -1.02965 D63 1.96327 0.00000 0.00000 0.00001 0.00001 1.96328 D64 -1.21808 0.00000 0.00000 0.00001 0.00001 -1.21807 D65 -2.13021 0.00000 0.00000 0.00001 0.00001 -2.13020 D66 0.97162 0.00000 0.00000 0.00001 0.00001 0.97163 D67 -0.07371 0.00000 0.00000 0.00001 0.00001 -0.07371 D68 3.02812 0.00000 0.00000 0.00001 0.00001 3.02813 D69 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D71 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D72 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D74 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 0.00000 0.00000 -3.12971 D77 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D84 -0.00754 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0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.250905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785100 2.573020 2 9 0 -3.575948 -1.125945 1.748585 3 9 0 -7.051385 -1.125030 -1.411088 4 8 0 -0.882147 0.266430 -1.285300 5 7 0 -2.115587 2.064145 0.705488 6 7 0 1.549894 -1.023393 0.242612 7 7 0 -1.794339 2.768362 -0.416013 8 7 0 -3.442143 3.817355 0.726038 9 7 0 8.661448 1.011325 -1.651983 10 6 0 -1.571929 -0.220250 -0.149366 11 6 0 -0.893979 -1.578999 0.258539 12 6 0 -1.436425 0.809749 1.008311 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817070 -2.549944 -0.934171 15 6 0 0.478253 -1.405638 0.870550 16 6 0 -3.986882 -0.904009 0.469165 17 6 0 -3.548263 -0.266495 -1.777162 18 6 0 2.663828 -0.995034 1.065038 19 6 0 -5.327199 -1.132319 0.191433 20 6 0 -4.886032 -0.481850 -2.108334 21 6 0 -3.098634 2.706289 1.366339 22 6 0 2.423532 -1.376952 2.363750 23 6 0 -5.753534 -0.911341 -1.112616 24 6 0 3.958283 -0.571921 0.500205 25 6 0 -2.620972 3.804828 -0.356659 26 6 0 5.141472 -0.594484 1.261472 27 6 0 4.024911 -0.131191 -0.833865 28 6 0 6.350356 -0.188801 0.714233 29 6 0 5.229236 0.276430 -1.392251 30 6 0 6.403529 0.251211 -0.620688 31 6 0 7.648656 0.670290 -1.189754 32 1 0 -1.535275 -2.019413 1.026521 33 1 0 -0.376973 1.023145 1.163578 34 1 0 -1.864329 0.423991 1.932565 35 1 0 -0.165981 -2.147820 -1.711255 36 1 0 -1.809392 -2.719942 -1.358760 37 1 0 -0.415367 -3.512150 -0.605481 38 1 0 -1.066904 1.224716 -1.353733 39 1 0 -2.850956 0.060736 -2.538580 40 1 0 -6.007421 -1.468676 0.964112 41 1 0 -5.253117 -0.322721 -3.115601 42 1 0 -3.519730 2.338886 2.291371 43 1 0 3.112717 -1.438319 3.192796 44 1 0 -2.623607 4.572569 -1.117881 45 1 0 5.124533 -0.935562 2.290746 46 1 0 3.116984 -0.112074 -1.424276 47 1 0 7.255044 -0.211860 1.311662 48 1 0 5.267156 0.615209 -2.421803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463832 0.000000 3 F 8.794696 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155655 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343475 8.759398 3.148489 4.814862 7 N 6.016608 4.798463 6.617039 2.801325 1.362676 8 N 7.243458 5.049725 6.482368 4.817482 2.198617 9 N 9.385264 12.879661 15.859230 9.579642 11.081995 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743193 2.978670 6.412849 2.421378 1.458244 13 C 5.064399 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103214 6.412840 2.838924 5.066009 15 C 1.767061 4.157609 7.872742 3.048637 4.335279 16 C 5.267604 1.361999 3.602135 3.753326 3.516750 17 C 6.308920 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278469 10.026637 4.437264 5.686006 19 C 6.570217 2.343426 2.353921 4.888326 4.560272 20 C 7.450219 4.123955 2.364018 4.155527 4.698409 21 C 6.043811 3.880716 6.165821 4.230475 1.347388 22 C 1.724365 6.036158 10.202300 5.190741 5.932503 23 C 7.535933 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657025 11.188019 5.226913 6.624416 25 C 7.160307 5.445784 6.711474 4.050451 2.100845 26 C 4.724800 8.747179 12.493591 6.596302 7.748699 27 C 4.999352 8.088983 11.135764 4.943796 6.700361 28 C 6.102536 10.023953 13.601477 7.517611 8.760596 29 C 6.319480 9.453188 12.360344 6.112327 7.844926 30 C 6.795676 10.348912 13.548191 7.315942 8.810268 31 C 8.223335 11.741040 14.810921 8.540891 10.043666 32 H 2.778626 2.341796 6.096665 3.316048 4.137061 33 H 3.341916 3.897982 7.469360 2.612436 2.077573 34 H 3.490577 2.316418 6.362785 3.368110 2.063723 35 H 4.398455 4.964131 6.967423 2.554004 5.232807 36 H 4.789699 3.913712 5.479505 3.127874 5.219422 37 H 3.803957 4.607046 7.098174 3.867519 5.975321 38 H 5.274530 4.630905 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507869 2.342910 3.883091 40 H 6.964491 2.577775 2.617161 5.859939 5.262517 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950941 3.507539 6.178956 4.903519 2.135913 43 H 2.456338 6.849931 11.162566 6.238466 6.766766 44 H 8.093221 6.449546 7.221760 4.647962 3.142443 45 H 4.454132 8.719435 12.727625 7.093172 7.995663 46 H 4.932210 7.475983 10.218707 4.019406 6.054059 47 H 6.799630 10.878274 14.591818 8.554931 9.662110 48 H 7.142310 9.930974 12.481844 6.263163 8.147654 6 7 8 9 10 6 N 0.000000 7 N 5.098538 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674189 12.650127 0.000000 10 C 3.247224 3.008716 4.535007 10.416172 0.000000 11 C 2.506285 4.490570 5.986011 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444369 1.555466 13 C 4.697321 3.474569 4.468208 11.870327 1.542535 14 C 3.052490 5.432120 7.084476 10.150872 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759622 12.967191 2.584977 17 C 5.535665 3.760230 4.791148 12.277033 2.560811 18 C 1.384932 6.019295 7.781831 6.883250 4.474002 19 C 6.878146 5.297679 5.323392 14.271498 3.879442 20 C 6.873235 4.794413 5.348050 13.637157 3.858662 21 C 6.064825 2.209483 1.327574 12.258985 3.632193 22 C 2.321093 6.534612 8.004316 7.793688 4.859776 23 C 7.428948 5.449835 5.575279 14.552639 4.346410 24 C 2.463842 6.714880 8.607151 5.409098 5.579324 25 C 6.408352 1.327067 1.358937 11.695065 4.164700 26 C 3.757854 7.888484 9.665892 4.843251 6.870245 27 C 2.842629 6.515036 8.589600 4.844805 5.639245 28 C 4.895244 8.738326 10.580287 3.518583 7.969278 29 C 4.230824 7.516208 9.603026 3.519604 6.931615 30 C 5.091923 8.578053 10.557856 2.596063 8.003271 31 C 6.489617 9.704161 11.686749 1.164350 9.321730 32 H 3.335391 5.007076 6.147707 10.969637 2.149661 33 H 2.957923 2.747694 4.170650 9.466815 2.167435 34 H 4.075264 3.319156 3.931936 11.134897 2.198860 35 H 2.833049 5.338357 7.228897 9.375886 2.851616 36 H 4.089923 5.568705 7.053262 11.119659 2.787020 37 H 3.282594 6.432907 8.040893 10.195370 3.518846 38 H 3.801308 1.947132 4.085215 9.735262 1.947685 39 H 5.317692 3.599023 5.011928 11.585556 2.724556 40 H 7.604726 6.132479 5.880430 15.105300 4.740464 41 H 7.619021 5.367095 5.931108 14.054785 4.728656 42 H 6.418989 3.239036 2.154567 12.872202 4.037364 43 H 3.364248 7.402626 8.756323 7.762800 5.882146 44 H 7.112232 2.106055 2.154156 11.845683 5.001517 45 H 4.120753 8.301590 9.921011 5.643160 7.162989 46 H 2.462679 5.782266 7.942695 5.661711 4.860349 47 H 5.860903 9.682867 11.445844 3.501049 8.947073 48 H 4.858206 7.650097 9.798701 3.502963 7.255001 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859826 5.851425 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638766 6.242211 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591963 7.085293 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196919 6.730875 8.383481 6.644463 4.749358 27 C 5.242612 5.839963 7.099687 5.413428 4.136186 28 C 7.390582 7.856051 9.488040 7.724262 5.998894 29 C 6.607684 7.104798 8.370353 6.689995 5.524623 30 C 7.574717 8.026860 9.489831 7.751244 6.330706 31 C 8.951730 9.348242 10.790278 9.061111 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985584 40 H 5.163070 5.107561 3.433475 5.631374 6.486655 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971679 6.450516 5.658980 43 H 4.968226 5.524534 7.246713 5.806099 3.512022 44 H 6.536661 4.482065 5.098842 7.350342 7.022418 45 H 6.384854 6.909190 8.651817 6.950464 4.881172 46 H 4.590377 5.244117 6.256768 4.654051 3.728597 47 H 8.329748 8.756559 10.470770 8.698817 6.895258 48 H 7.068124 7.532697 8.616760 7.017767 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349851 6.855402 4.591494 5.043053 22 C 6.701235 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850345 1.474339 9.307500 9.221415 25 C 4.972006 4.410597 7.279355 5.656809 5.155044 26 C 9.167901 9.211534 2.517488 10.536950 10.579183 27 C 8.153770 7.632895 2.490905 9.461261 9.008449 28 C 10.364848 10.207632 3.789930 11.727269 11.589184 29 C 9.476030 8.802693 3.773090 10.767123 10.168895 30 C 10.511087 10.032129 4.287209 11.839919 11.410726 31 C 11.858169 11.251382 5.718907 13.173074 12.621000 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650920 5.485967 5.770792 34 H 2.900062 4.132127 4.823944 4.176735 5.126412 35 H 4.571715 3.870860 4.128504 5.593714 5.021156 36 H 3.373483 3.036138 5.372131 4.159160 3.877709 37 H 4.551152 4.660702 4.313693 5.515864 5.606079 38 H 4.047307 2.925772 4.969517 5.108156 4.250592 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749004 4.831333 7.131290 4.441390 5.401920 43 H 7.622858 8.392991 2.219315 8.962923 9.643485 44 H 5.862605 4.970531 7.982500 6.447438 5.625542 45 H 9.291772 9.602755 2.749721 10.662294 10.943910 46 H 7.394402 6.676367 2.679861 8.657692 8.040705 47 H 11.294679 11.236336 4.664059 12.665504 12.616457 48 H 9.813406 8.882825 4.639856 11.050938 10.217096 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829235 2.544865 9.850675 0.000000 25 C 2.098493 7.726481 5.711976 7.948380 0.000000 26 C 8.877243 3.035534 11.155172 1.407115 9.067957 27 C 7.977286 3.786962 9.813477 1.406565 7.738717 28 C 9.904050 4.421827 12.262284 2.431996 9.878291 29 C 9.103156 4.971236 11.050350 2.432367 8.668784 30 C 10.013330 5.234325 12.222427 2.813037 9.702553 31 C 11.233127 6.642327 13.495415 4.244750 10.769617 32 H 4.989171 4.227658 4.857720 5.705385 6.083890 33 H 3.206482 3.878622 6.150667 4.666770 3.883867 34 H 2.655749 4.670661 5.116851 6.078347 4.152483 35 H 6.452474 4.889324 5.753955 4.937973 6.579965 36 H 6.207439 5.794683 4.346020 6.429293 6.650977 37 H 7.053863 4.629769 5.959650 5.384822 7.646226 38 H 3.704291 5.724640 5.156101 5.649557 3.172738 39 H 4.723208 7.343025 3.376873 7.483328 4.339574 40 H 5.104230 8.546834 2.165152 10.016718 6.404867 41 H 5.822756 9.490291 2.146821 9.898789 5.619307 42 H 1.080737 7.009641 5.209701 8.222029 3.157343 43 H 7.687301 1.079842 9.870395 2.952232 8.541921 44 H 3.143247 8.543546 6.314249 8.509128 1.081153 45 H 9.040911 2.737801 11.398061 2.167582 9.459012 46 H 7.373236 4.053386 8.911905 2.150086 7.028945 47 H 10.757194 5.080141 13.251019 3.414197 10.791329 48 H 9.418550 5.912396 11.202676 3.414756 8.755630 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751481 4.969794 6.850378 6.206401 7.053700 34 H 7.111182 6.530277 8.327119 7.835486 8.654850 35 H 6.278457 4.732884 7.223809 5.923439 7.078358 36 H 7.726428 6.404392 8.791215 7.649944 8.764962 37 H 6.548034 5.585617 7.652536 6.843529 7.788482 38 H 6.978017 5.294840 7.828810 6.367269 7.569177 39 H 8.874041 7.086638 9.762541 8.163951 9.453046 40 H 11.187066 10.279557 12.426391 11.612937 12.629382 41 H 11.281848 9.556401 12.219908 10.639954 11.934462 42 H 9.202270 8.531706 10.309955 9.714279 10.550334 43 H 2.925392 4.330668 4.264608 5.333167 5.312873 44 H 9.625810 8.149161 10.322757 8.955403 10.020506 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370985 3.258467 0.000000 34 H 10.015309 2.626674 1.778357 0.000000 35 H 8.323597 3.063800 4.285347 4.772424 0.000000 36 H 10.048726 2.501089 4.735473 4.551940 1.775492 37 H 9.102892 2.479090 4.868258 4.902487 1.773788 38 H 8.734716 4.050845 2.617917 3.475169 3.509058 39 H 10.603430 4.332203 4.555524 4.593096 3.573692 40 H 13.989380 4.506362 6.160431 4.656748 6.460747 41 H 13.082457 5.818787 6.625670 6.125801 5.584095 42 H 11.816738 4.953048 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728050 5.461444 5.941631 44 H 10.988737 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864840 5.947571 7.128875 6.743525 46 H 4.604688 5.593555 4.493711 6.030690 3.873562 47 H 2.681454 8.978767 7.732712 9.162575 8.243639 48 H 2.681888 8.068782 6.699072 8.357940 6.136628 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958312 6.157149 6.085678 4.956938 0.000000 41 H 4.548889 6.314822 4.798241 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381975 4.737906 43 H 6.825421 5.583464 6.725467 8.406023 9.388550 44 H 7.341777 8.396521 3.699605 4.735685 7.230598 45 H 8.036306 6.761466 7.502194 9.376748 11.223393 46 H 5.574445 4.970759 4.392824 6.073536 9.528879 47 H 9.776790 8.567529 8.855670 10.818036 13.326416 48 H 7.894987 7.254322 6.452333 8.137863 11.955045 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685649 0.000000 44 H 5.905004 4.173174 9.360455 0.000000 45 H 11.717498 9.243662 2.261385 10.099105 0.000000 46 H 8.541869 7.991196 4.803780 7.415804 4.302299 47 H 13.269025 11.115840 4.711872 11.241938 2.453860 48 H 10.584763 10.119014 6.354708 8.923288 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691305 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377355308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000002820 -0.000001946 2 9 0.000000428 -0.000002347 -0.000000693 3 9 -0.000000058 0.000000567 -0.000000109 4 8 -0.000000244 0.000001259 0.000000535 5 7 -0.000000404 -0.000001002 0.000002637 6 7 0.000000261 -0.000000172 -0.000001258 7 7 -0.000000236 0.000000355 0.000003412 8 7 -0.000000410 -0.000001409 0.000004848 9 7 -0.000000434 0.000002889 -0.000000040 10 6 -0.000000021 -0.000000082 -0.000000067 11 6 0.000000255 -0.000000473 -0.000001476 12 6 -0.000000024 -0.000001411 0.000001189 13 6 -0.000000034 0.000000079 0.000000214 14 6 0.000000175 0.000000913 -0.000002465 15 6 0.000000176 -0.000000719 -0.000001390 16 6 0.000000247 -0.000001022 -0.000000297 17 6 -0.000000150 0.000001438 0.000000347 18 6 0.000000336 -0.000000788 -0.000001432 19 6 0.000000230 -0.000000929 -0.000000334 20 6 -0.000000219 0.000001636 0.000000206 21 6 -0.000000192 -0.000001779 0.000003578 22 6 0.000000503 -0.000002115 -0.000001776 23 6 -0.000000175 0.000000383 0.000000014 24 6 0.000000158 -0.000000040 -0.000001034 25 6 -0.000000618 -0.000000052 0.000004361 26 6 0.000000044 -0.000000707 -0.000001310 27 6 -0.000000116 0.000001350 -0.000000461 28 6 0.000000120 0.000000021 -0.000000856 29 6 -0.000000419 0.000002178 -0.000000497 30 6 -0.000000243 0.000001465 -0.000000507 31 6 0.000000069 0.000002391 -0.000000392 32 1 0.000000370 -0.000001318 -0.000001855 33 1 0.000000047 -0.000001320 0.000001237 34 1 0.000000206 -0.000002319 0.000000841 35 1 0.000000038 0.000001793 -0.000002205 36 1 0.000000171 0.000001198 -0.000002570 37 1 0.000000382 0.000000582 -0.000003632 38 1 -0.000000383 0.000001304 0.000001538 39 1 -0.000000403 0.000002351 0.000000537 40 1 0.000000316 -0.000001845 -0.000000633 41 1 -0.000000406 0.000002650 0.000000481 42 1 0.000000079 -0.000002928 0.000003026 43 1 0.000000615 -0.000003052 -0.000001849 44 1 -0.000000774 0.000000850 0.000005390 45 1 0.000000465 -0.000001756 -0.000001652 46 1 -0.000000190 0.000001914 -0.000000491 47 1 0.000000244 -0.000000434 -0.000001155 48 1 -0.000000400 0.000003273 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005390 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000058 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= 7.14D-11 DEPred=-7.25D-12 R=-9.85D+00 Trust test=-9.85D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.62210638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 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3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.396485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785100 2.573001 2 9 0 -3.575934 -1.125965 1.748577 3 9 0 -7.051389 -1.125025 -1.411077 4 8 0 -0.882155 0.266455 -1.285304 5 7 0 -2.115594 2.064142 0.705512 6 7 0 1.549899 -1.023392 0.242598 7 7 0 -1.794354 2.768376 -0.415980 8 7 0 -3.442167 3.817338 0.726084 9 7 0 8.661472 1.011278 -1.651980 10 6 0 -1.571930 -0.220241 -0.149373 11 6 0 -0.893975 -1.578993 0.258514 12 6 0 -1.436424 0.809745 1.008315 13 6 0 -3.058005 -0.467613 -0.480735 14 6 0 -0.817060 -2.549922 -0.934208 15 6 0 0.478254 -1.405634 0.870531 16 6 0 -3.986877 -0.904015 0.469161 17 6 0 -3.548272 -0.266472 -1.777159 18 6 0 2.663828 -0.995030 1.065029 19 6 0 -5.327195 -1.132327 0.191435 20 6 0 -4.886043 -0.481828 -2.108326 21 6 0 -3.098645 2.706270 1.366373 22 6 0 2.423526 -1.376947 2.363741 23 6 0 -5.753538 -0.911334 -1.112609 24 6 0 3.958287 -0.571922 0.500202 25 6 0 -2.620999 3.804831 -0.356616 26 6 0 5.141452 -0.594378 1.261509 27 6 0 4.024944 -0.131306 -0.833905 28 6 0 6.350342 -0.188707 0.714271 29 6 0 5.229274 0.276302 -1.392289 30 6 0 6.403544 0.251187 -0.620687 31 6 0 7.648676 0.670254 -1.189751 32 1 0 -1.535271 -2.019420 1.026488 33 1 0 -0.376972 1.023143 1.163578 34 1 0 -1.864321 0.423976 1.932569 35 1 0 -0.165974 -2.147785 -1.711288 36 1 0 -1.809381 -2.719919 -1.358801 37 1 0 -0.415353 -3.512130 -0.605532 38 1 0 -1.066918 1.224740 -1.353727 39 1 0 -2.850971 0.060771 -2.538578 40 1 0 -6.007411 -1.468696 0.964114 41 1 0 -5.253133 -0.322688 -3.115590 42 1 0 -3.519736 2.338852 2.291401 43 1 0 3.112706 -1.438322 3.192790 44 1 0 -2.623642 4.572581 -1.117828 45 1 0 5.124491 -0.935355 2.290815 46 1 0 3.117035 -0.112269 -1.424346 47 1 0 7.255011 -0.211682 1.311732 48 1 0 5.267216 0.614991 -2.421870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463807 0.000000 3 F 8.794681 4.697042 0.000000 4 O 4.668648 4.289489 6.325464 0.000000 5 N 5.155637 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343469 8.759402 3.148503 4.814872 7 N 6.016596 4.798461 6.617040 2.801328 1.362676 8 N 7.243438 5.049717 6.482352 4.817481 2.198617 9 N 9.385266 12.879663 15.859251 9.579668 11.082033 10 C 3.912030 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101358 6.395887 2.406074 3.868410 12 C 3.743177 2.978668 6.412849 2.421378 1.458244 13 C 5.064387 2.381493 4.152692 2.433210 2.950441 14 C 3.921305 4.103215 6.412846 2.838923 5.066010 15 C 1.767061 4.157598 7.872738 3.048642 4.335277 16 C 5.267586 1.361999 3.602135 3.753325 3.516748 17 C 6.308913 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278456 10.026637 4.437274 5.686006 19 C 6.570199 2.343426 2.353921 4.888326 4.560270 20 C 7.450209 4.123954 2.364019 4.155528 4.698408 21 C 6.043789 3.880710 6.165812 4.230475 1.347388 22 C 1.724365 6.036136 10.202290 5.190744 5.932489 23 C 7.535918 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657016 11.188024 5.226929 6.624426 25 C 7.160294 5.445778 6.711463 4.050451 2.100844 26 C 4.724799 8.747151 12.493586 6.596297 7.748651 27 C 4.999353 8.088999 11.135788 4.943844 6.700449 28 C 6.102536 10.023931 13.601478 7.517612 8.760564 29 C 6.319482 9.453204 12.360370 6.112373 7.845013 30 C 6.795677 10.348910 13.548207 7.315965 8.810297 31 C 8.223337 11.741041 14.810940 8.540917 10.043701 32 H 2.778626 2.341789 6.096657 3.316047 4.137062 33 H 3.341904 3.897980 7.469359 2.612434 2.077573 34 H 3.490552 2.316418 6.362787 3.368111 2.063723 35 H 4.398463 4.964132 6.967432 2.554003 5.232807 36 H 4.789703 3.913718 5.479514 3.127871 5.219424 37 H 3.803968 4.607047 7.098180 3.867518 5.975321 38 H 5.274527 4.630903 6.429509 0.978330 2.458614 39 H 6.525631 4.507063 4.507869 2.342913 3.883091 40 H 6.964469 2.577776 2.617161 5.859939 5.262514 41 H 8.406658 5.207530 2.604388 4.775195 5.490166 42 H 5.950914 3.507531 6.178946 4.903518 2.135913 43 H 2.456336 6.849907 11.162552 6.238469 6.766752 44 H 8.093209 6.449540 7.221749 4.647962 3.142443 45 H 4.454132 8.719390 12.727610 7.093150 7.995562 46 H 4.932212 7.476018 10.218742 4.019487 6.054210 47 H 6.799630 10.878240 14.591812 8.554921 9.662045 48 H 7.142312 9.931005 12.481883 6.263227 8.147788 6 7 8 9 10 6 N 0.000000 7 N 5.098554 0.000000 8 N 6.970448 2.262725 0.000000 9 N 7.635691 10.674239 12.650188 0.000000 10 C 3.247231 3.008718 4.535004 10.416189 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586759 2.448054 3.626055 10.444391 1.555467 13 C 4.697326 3.474570 4.468199 11.870345 1.542534 14 C 3.052485 5.432122 7.084473 10.150858 2.571615 15 C 1.299551 4.923639 6.532229 8.897730 2.578491 16 C 5.542695 4.367733 4.759611 12.967202 2.584976 17 C 5.535675 3.760231 4.791136 12.277059 2.560811 18 C 1.384932 6.019302 7.781835 6.883251 4.474005 19 C 6.878146 5.297679 5.323379 14.271511 3.879441 20 C 6.873244 4.794414 5.348036 13.637184 3.858661 21 C 6.064833 2.209483 1.327574 12.259030 3.632191 22 C 2.321093 6.534605 8.004304 7.793691 4.859772 23 C 7.428953 5.449835 5.575264 14.552659 4.346410 24 C 2.463842 6.714898 8.607169 5.409100 5.579331 25 C 6.408368 1.327067 1.358938 11.695130 4.164697 26 C 3.757857 7.888440 9.665840 4.843252 6.870231 27 C 2.842626 6.515140 8.589710 4.844806 5.639282 28 C 4.895246 8.738299 10.580254 3.518584 7.969271 29 C 4.230822 7.516312 9.603142 3.519605 6.931650 30 C 5.091923 8.578092 10.557900 2.596064 8.003285 31 C 6.489618 9.704208 11.686804 1.164350 9.321746 32 H 3.335391 5.007078 6.147702 10.969636 2.149660 33 H 2.957929 2.747692 4.170653 9.466836 2.167434 34 H 4.075263 3.319155 3.931936 11.134911 2.198861 35 H 2.833046 5.338359 7.228895 9.375874 2.851616 36 H 4.089920 5.568709 7.053259 11.119648 2.787021 37 H 3.282584 6.432909 8.040890 10.195343 3.518847 38 H 3.801325 1.947137 4.085216 9.735302 1.947685 39 H 5.317707 3.599026 5.011919 11.585589 2.724558 40 H 7.604723 6.132479 5.880416 15.105309 4.740462 41 H 7.619032 5.367096 5.931093 14.054816 4.728656 42 H 6.418993 3.239035 2.154567 12.872239 4.037361 43 H 3.364248 7.402618 8.756310 7.762805 5.882142 44 H 7.112251 2.106055 2.154156 11.845759 5.001515 45 H 4.120759 8.301493 9.920893 5.643160 7.162958 46 H 2.462673 5.782443 7.942877 5.661711 4.860412 47 H 5.860906 9.682806 11.445768 3.501050 8.947055 48 H 4.858203 7.650256 9.798877 3.502963 7.255052 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172697 3.119691 1.398411 3.837472 4.511110 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480234 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859831 5.851419 20 C 4.768890 4.825089 2.447648 4.712980 6.205054 21 C 4.944835 2.547153 3.672464 6.174613 5.472460 22 C 3.934287 4.638751 6.242203 4.770088 2.452464 23 C 5.093240 5.108611 2.803936 5.204384 6.558385 24 C 4.961558 5.591967 7.085299 5.364136 3.597618 25 C 5.687404 3.498113 4.296529 6.631040 6.185484 26 C 6.196923 6.730834 8.383471 6.644486 4.749360 27 C 5.242609 5.840026 7.099718 5.413388 4.136185 28 C 7.390585 7.856023 9.488035 7.724278 5.998896 29 C 6.607681 7.104857 8.370384 6.689958 5.524622 30 C 7.574717 8.026876 9.489845 7.751234 6.330707 31 C 8.951730 9.348262 10.790295 9.061099 7.743967 32 H 1.093170 2.830950 2.645476 2.154435 2.110767 33 H 2.803132 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836168 4.261365 3.156430 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722979 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787134 3.891319 2.134660 3.677841 4.985590 40 H 5.163067 5.107560 3.433475 5.631378 6.486647 41 H 5.653771 5.732038 3.432499 5.421968 7.064752 42 H 5.135831 2.885249 3.971672 6.450513 5.658972 43 H 4.968225 5.524520 7.246704 5.806103 3.512021 44 H 6.536661 4.482065 5.098835 7.350340 7.022421 45 H 6.384862 6.909110 8.651793 6.950514 4.881177 46 H 4.590370 5.244229 6.256819 4.653975 3.728594 47 H 8.329753 8.756507 10.470756 8.698847 6.895260 48 H 7.068119 7.532788 8.616805 7.017708 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677965 6.870154 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205737 2.430363 0.000000 21 C 3.824670 4.349845 6.855401 4.591485 5.043044 22 C 6.701221 7.351366 1.374866 8.053100 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850357 1.474339 9.307500 9.221427 25 C 4.971998 4.410588 7.279364 5.656800 5.155033 26 C 9.167884 9.211533 2.517488 10.536936 10.579183 27 C 8.153793 7.632929 2.490904 9.461282 9.008480 28 C 10.364837 10.207636 3.789931 11.727260 11.589190 29 C 9.476053 8.802729 3.773090 10.767146 10.168928 30 C 10.511094 10.032150 4.287210 11.839927 11.410747 31 C 11.858179 11.251407 5.718908 13.173086 12.621024 32 H 2.750475 3.871103 4.322418 3.982830 4.839310 33 H 4.150611 4.513113 3.650918 5.485965 5.770790 34 H 2.900063 4.132129 4.823933 4.176736 5.126414 35 H 4.571720 3.870868 4.128506 5.593720 5.021165 36 H 3.373491 3.036144 5.372132 4.159169 3.877717 37 H 4.551155 4.660707 4.313690 5.515869 5.606085 38 H 4.047305 2.925769 4.969529 5.108155 4.250590 39 H 3.356723 1.083086 6.671860 3.874033 2.149662 40 H 2.155551 3.873924 8.684753 1.082992 3.416323 41 H 3.846009 2.168203 8.978190 3.405497 1.083817 42 H 3.748995 4.831326 7.131284 4.441379 5.401911 43 H 7.622841 8.392988 2.219316 8.962906 9.643479 44 H 5.862598 4.970522 7.982512 6.447429 5.625531 45 H 9.291740 9.602742 2.749723 10.662267 10.943899 46 H 7.394443 6.676419 2.679860 8.657729 8.040750 47 H 11.294658 11.236333 4.664060 12.665486 12.616456 48 H 9.813444 8.882874 4.639856 11.050973 10.217142 21 22 23 24 25 21 C 0.000000 22 C 6.939868 0.000000 23 C 5.126487 8.897538 0.000000 24 C 7.829245 2.544865 9.850681 0.000000 25 C 2.098493 7.726473 5.711966 7.948403 0.000000 26 C 8.877189 3.035532 11.155166 1.407115 9.067911 27 C 7.977379 3.786964 9.813503 1.406565 7.738833 28 C 9.904013 4.421827 12.262284 2.431996 9.878264 29 C 9.103251 4.971238 11.050378 2.432367 8.668905 30 C 10.013363 5.234326 12.222442 2.813037 9.702602 31 C 11.233167 6.642329 13.495433 4.244751 10.769676 32 H 4.989168 4.227658 4.857712 5.705385 6.083887 33 H 3.206485 3.878610 6.150666 4.666773 3.883868 34 H 2.655749 4.670638 5.116852 6.078342 4.152483 35 H 6.452472 4.889331 5.753964 4.937972 6.579964 36 H 6.207438 5.794686 4.346028 6.429291 6.650975 37 H 7.053861 4.629775 5.959655 5.384812 7.646225 38 H 3.704293 5.724643 5.156100 5.649578 3.172739 39 H 4.723203 7.343030 3.376873 7.483347 4.339566 40 H 5.104221 8.546816 2.165152 10.016714 6.404858 41 H 5.822747 9.490290 2.146821 9.898804 5.619296 42 H 1.080736 7.009618 5.209690 8.222033 3.157344 43 H 7.687283 1.079842 9.870383 2.952234 8.541914 44 H 3.143247 8.543542 6.314239 8.509155 1.081153 45 H 9.040796 2.737798 11.398044 2.167582 9.458905 46 H 7.373394 4.053389 8.911944 2.150086 7.029136 47 H 10.757119 5.080139 13.251011 3.414197 10.791261 48 H 9.418697 5.912399 11.202716 3.414756 8.755814 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831151 6.159710 8.101351 7.541876 8.419835 33 H 5.751432 4.969865 6.850344 6.206466 7.053716 34 H 7.111134 6.530325 8.327083 7.835532 8.654857 35 H 6.278485 4.732841 7.223829 5.923399 7.078350 36 H 7.726450 6.404357 8.791231 7.649910 8.764954 37 H 6.548068 5.585549 7.652558 6.843465 7.788461 38 H 6.978002 5.294916 7.828805 6.367342 7.569210 39 H 8.874047 7.086679 9.762553 8.163994 9.453074 40 H 11.187048 10.279574 12.426378 11.612956 12.629386 41 H 11.281853 9.556434 12.219919 10.639991 11.934487 42 H 9.202211 8.531788 10.309914 9.714363 10.550359 43 H 2.925389 4.330674 4.264608 5.333173 5.312877 44 H 9.625768 8.149287 10.322734 8.955536 10.020563 45 H 1.084447 3.408720 2.132061 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371004 3.258472 0.000000 34 H 10.015320 2.626678 1.778357 0.000000 35 H 8.323587 3.063800 4.285342 4.772423 0.000000 36 H 10.048716 2.501088 4.735473 4.551945 1.775492 37 H 9.102868 2.479091 4.868257 4.902488 1.773788 38 H 8.734753 4.050846 2.617917 3.475171 3.509056 39 H 10.603462 4.332201 4.555523 4.593098 3.573701 40 H 13.989387 4.506354 6.160430 4.656749 6.460752 41 H 13.082487 5.818780 6.625668 6.125803 5.584105 42 H 11.816770 4.953043 3.588877 2.556543 6.884704 43 H 6.650397 5.160836 4.728040 5.461419 5.941638 44 H 10.988806 7.016917 4.780256 5.205038 7.180226 45 H 4.589535 6.864849 5.947477 7.128788 6.743578 46 H 4.604688 5.593546 4.493839 6.030782 3.873475 47 H 2.681455 8.978772 7.732652 9.162516 8.243674 48 H 2.681888 8.068775 6.699170 8.358016 6.136564 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195156 4.736510 2.437528 0.000000 40 H 4.958321 6.157152 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381970 4.737895 43 H 6.825423 5.583469 6.725471 8.406028 9.388528 44 H 7.341774 8.396520 3.699606 4.735677 7.230588 45 H 8.036352 6.761543 7.502149 9.376743 11.223362 46 H 5.574379 4.970640 4.392953 6.073595 9.528911 47 H 9.776819 8.567574 8.855646 10.818040 13.326393 48 H 7.894933 7.254226 6.452439 8.137920 11.955076 41 42 43 44 45 41 H 0.000000 42 H 6.270886 0.000000 43 H 10.536961 7.685624 0.000000 44 H 5.904992 4.173174 9.360453 0.000000 45 H 11.717494 9.243543 2.261374 10.099000 0.000000 46 H 8.541913 7.991338 4.803787 7.416006 4.302299 47 H 13.269030 11.115760 4.711870 11.241873 2.453858 48 H 10.584811 10.119147 6.354716 8.923491 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691317 0.0621619 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375164260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3603 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3325 2944. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000526 -0.000002384 -0.000001893 2 9 0.000000302 -0.000002399 -0.000000494 3 9 -0.000000094 0.000000572 -0.000000096 4 8 -0.000000175 0.000001247 0.000000462 5 7 0.000000156 -0.000001002 0.000002629 6 7 0.000000020 0.000000161 -0.000001131 7 7 -0.000000779 -0.000000174 0.000003072 8 7 -0.000000415 -0.000001036 0.000004478 9 7 -0.000000418 0.000002907 -0.000000003 10 6 0.000000013 -0.000000033 0.000000359 11 6 0.000000180 -0.000000300 -0.000001449 12 6 0.000000140 -0.000001067 0.000001182 13 6 -0.000000027 0.000000126 -0.000000309 14 6 0.000000219 0.000000803 -0.000002644 15 6 0.000000524 -0.000001256 -0.000001629 16 6 0.000000073 -0.000001105 -0.000000244 17 6 -0.000000337 0.000001413 0.000000297 18 6 0.000000169 -0.000000814 -0.000001218 19 6 0.000000090 -0.000000918 -0.000000365 20 6 -0.000000304 0.000001558 0.000000392 21 6 -0.000000178 -0.000002152 0.000003256 22 6 0.000000551 -0.000002478 -0.000001676 23 6 0.000000166 0.000000486 -0.000000190 24 6 0.000000140 -0.000000002 -0.000001140 25 6 -0.000000436 0.000000186 0.000004995 26 6 0.000000493 -0.000000663 -0.000001252 27 6 -0.000000122 0.000001500 -0.000000814 28 6 0.000000064 0.000000051 -0.000001060 29 6 -0.000000132 0.000002167 -0.000000201 30 6 -0.000000114 0.000001508 -0.000000540 31 6 -0.000000387 0.000002242 -0.000000295 32 1 0.000000477 -0.000001313 -0.000001857 33 1 -0.000000019 -0.000001303 0.000001287 34 1 0.000000213 -0.000002381 0.000000777 35 1 0.000000018 0.000001835 -0.000002155 36 1 0.000000126 0.000001229 -0.000002562 37 1 0.000000336 0.000000591 -0.000003592 38 1 -0.000000341 0.000001303 0.000001640 39 1 -0.000000344 0.000002318 0.000000638 40 1 0.000000328 -0.000001854 -0.000000600 41 1 -0.000000433 0.000002631 0.000000535 42 1 -0.000000109 -0.000002954 0.000003244 43 1 0.000000670 -0.000003012 -0.000001976 44 1 -0.000000776 0.000000832 0.000005385 45 1 0.000000412 -0.000001844 -0.000001625 46 1 -0.000000195 0.000001948 -0.000000441 47 1 0.000000193 -0.000000480 -0.000001180 48 1 -0.000000462 0.000003313 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005385 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000080 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= -2.46D-11 DEPred=-3.40D-11 R= 7.23D-01 Trust test= 7.23D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.06587693D-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: 0.47829 0.52171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 0.00000 -0.00000 2.65566 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.248133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785101 2.573012 2 9 0 -3.575943 -1.125955 1.748581 3 9 0 -7.051387 -1.125026 -1.411086 4 8 0 -0.882150 0.266441 -1.285301 5 7 0 -2.115591 2.064143 0.705500 6 7 0 1.549896 -1.023392 0.242606 7 7 0 -1.794346 2.768368 -0.415997 8 7 0 -3.442153 3.817348 0.726060 9 7 0 8.661458 1.011305 -1.651983 10 6 0 -1.571929 -0.220246 -0.149369 11 6 0 -0.893978 -1.578997 0.258529 12 6 0 -1.436425 0.809747 1.008314 13 6 0 -3.058004 -0.467618 -0.480733 14 6 0 -0.817066 -2.549934 -0.934187 15 6 0 0.478253 -1.405637 0.870542 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548266 -0.266484 -1.777161 18 6 0 2.663828 -0.995032 1.065034 19 6 0 -5.327197 -1.132322 0.191432 20 6 0 -4.886036 -0.481840 -2.108332 21 6 0 -3.098638 2.706281 1.366356 22 6 0 2.423530 -1.376951 2.363746 23 6 0 -5.753536 -0.911337 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620983 3.804830 -0.356638 26 6 0 5.141463 -0.594433 1.261489 27 6 0 4.024926 -0.131246 -0.833884 28 6 0 6.350349 -0.188755 0.714250 29 6 0 5.229253 0.276369 -1.392269 30 6 0 6.403535 0.251200 -0.620689 31 6 0 7.648664 0.670274 -1.189754 32 1 0 -1.535273 -2.019416 1.026507 33 1 0 -0.376973 1.023143 1.163580 34 1 0 -1.864326 0.423984 1.932567 35 1 0 -0.165979 -2.147805 -1.711269 36 1 0 -1.809388 -2.719931 -1.358778 37 1 0 -0.415362 -3.512141 -0.605503 38 1 0 -1.066910 1.224727 -1.353728 39 1 0 -2.850961 0.060752 -2.538579 40 1 0 -6.007418 -1.468685 0.964111 41 1 0 -5.253122 -0.322705 -3.115597 42 1 0 -3.519733 2.338871 2.291386 43 1 0 3.112713 -1.438322 3.192792 44 1 0 -2.623621 4.572575 -1.117856 45 1 0 5.124513 -0.935463 2.290779 46 1 0 3.117007 -0.112168 -1.424309 47 1 0 7.255028 -0.211773 1.311694 48 1 0 5.267183 0.615105 -2.421836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155647 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148494 4.814867 7 N 6.016602 4.798462 6.617038 2.801326 1.362676 8 N 7.243449 5.049722 6.482363 4.817482 2.198617 9 N 9.385265 12.879663 15.859238 9.579652 11.082012 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743186 2.978670 6.412849 2.421378 1.458243 13 C 5.064394 2.381494 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157606 7.872741 3.048639 4.335279 16 C 5.267597 1.361999 3.602135 3.753326 3.516750 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026637 4.437268 5.686006 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043802 3.880715 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190741 5.932498 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226919 6.624421 25 C 7.160301 5.445782 6.711469 4.050451 2.100844 26 C 4.724799 8.747167 12.493588 6.596298 7.748676 27 C 4.999352 8.088992 11.135774 4.943817 6.700402 28 C 6.102536 10.023945 13.601477 7.517609 8.760580 29 C 6.319481 9.453197 12.360355 6.112347 7.844967 30 C 6.795677 10.348912 13.548197 7.315951 8.810281 31 C 8.223336 11.741042 14.810928 8.540902 10.043681 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341910 3.897982 7.469360 2.612435 2.077573 34 H 3.490567 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789701 3.913714 5.479508 3.127873 5.219422 37 H 3.803962 4.607046 7.098176 3.867519 5.975321 38 H 5.274528 4.630905 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950930 3.507537 6.178953 4.903519 2.135913 43 H 2.456337 6.849923 11.162561 6.238467 6.766761 44 H 8.093216 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719416 12.727618 7.093160 7.995615 46 H 4.932211 7.476000 10.218722 4.019443 6.054131 47 H 6.799630 10.878260 14.591815 8.554924 9.662079 48 H 7.142311 9.930989 12.481860 6.263192 8.147717 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674211 12.650153 0.000000 10 C 3.247227 3.008717 4.535006 10.416180 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586756 2.448054 3.626056 10.444379 1.555467 13 C 4.697323 3.474569 4.468205 11.870334 1.542534 14 C 3.052488 5.432121 7.084475 10.150866 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759618 12.967196 2.584977 17 C 5.535668 3.760230 4.791144 12.277043 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474003 19 C 6.878146 5.297678 5.323388 14.271503 3.879441 20 C 6.873239 4.794413 5.348046 13.637168 3.858662 21 C 6.064828 2.209483 1.327574 12.259004 3.632192 22 C 2.321093 6.534609 8.004311 7.793690 4.859774 23 C 7.428950 5.449834 5.575274 14.552647 4.346410 24 C 2.463842 6.714887 8.607158 5.409099 5.579327 25 C 6.408358 1.327067 1.358938 11.695092 4.164699 26 C 3.757856 7.888462 9.665865 4.843252 6.870238 27 C 2.842627 6.515084 8.589651 4.844805 5.639262 28 C 4.895245 8.738312 10.580269 3.518584 7.969274 29 C 4.230823 7.516256 9.603079 3.519605 6.931631 30 C 5.091923 8.578070 10.557875 2.596063 8.003277 31 C 6.489618 9.704181 11.686772 1.164350 9.321737 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466825 2.167435 34 H 4.075264 3.319155 3.931936 11.134904 2.198860 35 H 2.833048 5.338358 7.228897 9.375881 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282590 6.432908 8.040892 10.195359 3.518846 38 H 3.801315 1.947134 4.085216 9.735279 1.947685 39 H 5.317697 3.599023 5.011925 11.585569 2.724557 40 H 7.604725 6.132478 5.880425 15.105304 4.740463 41 H 7.619025 5.367094 5.931103 14.054796 4.728656 42 H 6.418991 3.239036 2.154567 12.872218 4.037363 43 H 3.364248 7.402623 8.756318 7.762802 5.882144 44 H 7.112240 2.106055 2.154156 11.845715 5.001516 45 H 4.120756 8.301543 9.920954 5.643160 7.162974 46 H 2.462676 5.782349 7.942781 5.661711 4.860379 47 H 5.860905 9.682836 11.445805 3.501050 8.947064 48 H 4.858204 7.650171 9.798783 3.502963 7.255025 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591965 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196921 6.730856 8.383476 6.644474 4.749359 27 C 5.242610 5.839993 7.099701 5.413409 4.136185 28 C 7.390584 7.856038 9.488037 7.724271 5.998895 29 C 6.607682 7.104826 8.370366 6.689978 5.524623 30 C 7.574717 8.026867 9.489837 7.751240 6.330706 31 C 8.951730 9.348251 10.790285 9.061106 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384858 6.909152 8.651806 6.950488 4.881175 46 H 4.590373 5.244171 6.256791 4.654015 3.728596 47 H 8.329751 8.756534 10.470763 8.698832 6.895259 48 H 7.068121 7.532740 8.616780 7.017739 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850349 1.474339 9.307501 9.221420 25 C 4.972003 4.410594 7.279358 5.656806 5.155040 26 C 9.167893 9.211532 2.517488 10.536944 10.579182 27 C 8.153781 7.632909 2.490905 9.461271 9.008462 28 C 10.364843 10.207632 3.789930 11.727265 11.589186 29 C 9.476040 8.802708 3.773090 10.767134 10.168908 30 C 10.511091 10.032137 4.287210 11.839922 11.410734 31 C 11.858174 11.251392 5.718908 13.173079 12.621009 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021159 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441387 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862603 4.970528 7.982504 6.447435 5.625538 45 H 9.291758 9.602748 2.749722 10.662282 10.943904 46 H 7.394421 6.676390 2.679860 8.657709 8.040724 47 H 11.294669 11.236333 4.664060 12.665496 12.616455 48 H 9.813424 8.882846 4.639856 11.050954 10.217115 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829240 2.544865 9.850677 0.000000 25 C 2.098493 7.726477 5.711972 7.948389 0.000000 26 C 8.877216 3.035533 11.155169 1.407115 9.067933 27 C 7.977330 3.786963 9.813488 1.406565 7.738771 28 C 9.904032 4.421827 12.262283 2.431996 9.878275 29 C 9.103200 4.971237 11.050362 2.432367 8.668839 30 C 10.013344 5.234326 12.222433 2.813037 9.702574 31 C 11.233144 6.642328 13.495422 4.244750 10.769642 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878617 6.150667 4.666772 3.883867 34 H 2.655749 4.670652 5.116851 6.078346 4.152483 35 H 6.452474 4.889327 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346022 6.429293 6.650976 37 H 7.053862 4.629772 5.959651 5.384818 7.646226 38 H 3.704292 5.724640 5.156100 5.649565 3.172738 39 H 4.723206 7.343026 3.376873 7.483335 4.339571 40 H 5.104227 8.546828 2.165152 10.016717 6.404864 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080737 7.009632 5.209698 8.222031 3.157344 43 H 7.687294 1.079842 9.870391 2.952233 8.541918 44 H 3.143247 8.543544 6.314245 8.509139 1.081153 45 H 9.040856 2.737800 11.398053 2.167582 9.458959 46 H 7.373311 4.053387 8.911922 2.150086 7.029034 47 H 10.757157 5.080140 13.251015 3.414197 10.791294 48 H 9.418619 5.912397 11.202693 3.414756 8.755715 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751458 4.969828 6.850362 6.206433 7.053708 34 H 7.111160 6.530301 8.327103 7.835509 8.654855 35 H 6.278470 4.732864 7.223818 5.923420 7.078355 36 H 7.726439 6.404375 8.791223 7.649928 8.764959 37 H 6.548051 5.585586 7.652548 6.843500 7.788474 38 H 6.978007 5.294874 7.828805 6.367301 7.569191 39 H 8.874042 7.086655 9.762544 8.163968 9.453056 40 H 11.187059 10.279565 12.426385 11.612946 12.629384 41 H 11.281849 9.556414 12.219911 10.639969 11.934471 42 H 9.202242 8.531745 10.309935 9.714318 10.550346 43 H 2.925390 4.330671 4.264608 5.333170 5.312874 44 H 9.625787 8.149218 10.322743 8.955463 10.020529 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370995 3.258469 0.000000 34 H 10.015315 2.626676 1.778357 0.000000 35 H 8.323593 3.063800 4.285346 4.772424 0.000000 36 H 10.048722 2.501088 4.735473 4.551941 1.775492 37 H 9.102882 2.479090 4.868258 4.902487 1.773788 38 H 8.734731 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332202 4.555523 4.593097 3.573695 40 H 13.989384 4.506359 6.160431 4.656749 6.460748 41 H 13.082468 5.818785 6.625669 6.125802 5.584098 42 H 11.816752 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728047 5.461435 5.941633 44 H 10.988766 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864845 5.947526 7.128835 6.743550 46 H 4.604688 5.593551 4.493773 6.030735 3.873520 47 H 2.681454 8.978769 7.732683 9.162548 8.243656 48 H 2.681888 8.068779 6.699119 8.357977 6.136597 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583466 6.725468 8.406025 9.388542 44 H 7.341776 8.396520 3.699605 4.735682 7.230594 45 H 8.036328 6.761504 7.502171 9.376744 11.223380 46 H 5.574414 4.970703 4.392884 6.073561 9.528894 47 H 9.776805 8.567552 8.855656 10.818035 13.326406 48 H 7.894962 7.254278 6.452381 8.137887 11.955059 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685639 0.000000 44 H 5.904999 4.173174 9.360454 0.000000 45 H 11.717495 9.243606 2.261380 10.099052 0.000000 46 H 8.541887 7.991264 4.803783 7.415898 4.302299 47 H 13.269025 11.115802 4.711871 11.241904 2.453859 48 H 10.584782 10.119077 6.354712 8.923381 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375878857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3589 804. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2411 727. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000569 -0.000002684 -0.000001937 2 9 0.000000371 -0.000002351 -0.000000686 3 9 -0.000000090 0.000000566 -0.000000112 4 8 -0.000000222 0.000001259 0.000000509 5 7 -0.000000359 -0.000000930 0.000002719 6 7 0.000000172 -0.000000079 -0.000001223 7 7 -0.000000362 0.000000229 0.000003231 8 7 -0.000000460 -0.000001384 0.000004889 9 7 -0.000000361 0.000002911 -0.000000060 10 6 -0.000000025 -0.000000068 0.000000034 11 6 0.000000247 -0.000000433 -0.000001486 12 6 0.000000050 -0.000001333 0.000001190 13 6 -0.000000069 0.000000088 0.000000066 14 6 0.000000200 0.000000886 -0.000002538 15 6 0.000000295 -0.000000884 -0.000001447 16 6 0.000000233 -0.000001049 -0.000000228 17 6 -0.000000175 0.000001434 0.000000352 18 6 0.000000312 -0.000000776 -0.000001405 19 6 0.000000207 -0.000000925 -0.000000329 20 6 -0.000000243 0.000001619 0.000000231 21 6 -0.000000187 -0.000001895 0.000003482 22 6 0.000000498 -0.000002243 -0.000001714 23 6 -0.000000083 0.000000407 -0.000000031 24 6 0.000000177 -0.000000024 -0.000001053 25 6 -0.000000468 -0.000000008 0.000004455 26 6 0.000000179 -0.000000689 -0.000001287 27 6 -0.000000108 0.000001396 -0.000000584 28 6 0.000000099 0.000000057 -0.000000977 29 6 -0.000000237 0.000002174 -0.000000369 30 6 -0.000000132 0.000001518 -0.000000589 31 6 -0.000000300 0.000002272 -0.000000253 32 1 0.000000398 -0.000001319 -0.000001844 33 1 0.000000034 -0.000001311 0.000001254 34 1 0.000000205 -0.000002342 0.000000821 35 1 0.000000019 0.000001800 -0.000002172 36 1 0.000000163 0.000001210 -0.000002561 37 1 0.000000366 0.000000590 -0.000003617 38 1 -0.000000367 0.000001295 0.000001577 39 1 -0.000000381 0.000002341 0.000000564 40 1 0.000000318 -0.000001848 -0.000000625 41 1 -0.000000421 0.000002643 0.000000492 42 1 0.000000041 -0.000002912 0.000003040 43 1 0.000000644 -0.000003036 -0.000001884 44 1 -0.000000782 0.000000863 0.000005376 45 1 0.000000447 -0.000001789 -0.000001652 46 1 -0.000000200 0.000001928 -0.000000474 47 1 0.000000222 -0.000000458 -0.000001159 48 1 -0.000000435 0.000003282 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005376 RMS 0.000001477 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 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= -3.37D-11 DEPred=-3.25D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.45160558D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 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D102 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.013211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785099 2.573006 2 9 0 -3.575939 -1.125960 1.748578 3 9 0 -7.051388 -1.125026 -1.411082 4 8 0 -0.882152 0.266449 -1.285302 5 7 0 -2.115594 2.064143 0.705507 6 7 0 1.549898 -1.023391 0.242602 7 7 0 -1.794352 2.768372 -0.415988 8 7 0 -3.442162 3.817343 0.726075 9 7 0 8.661467 1.011287 -1.651982 10 6 0 -1.571930 -0.220243 -0.149371 11 6 0 -0.893976 -1.578994 0.258521 12 6 0 -1.436425 0.809746 1.008315 13 6 0 -3.058004 -0.467615 -0.480734 14 6 0 -0.817063 -2.549927 -0.934198 15 6 0 0.478254 -1.405635 0.870536 16 6 0 -3.986879 -0.904014 0.469161 17 6 0 -3.548269 -0.266477 -1.777160 18 6 0 2.663828 -0.995030 1.065031 19 6 0 -5.327196 -1.132325 0.191433 20 6 0 -4.886039 -0.481834 -2.108330 21 6 0 -3.098643 2.706274 1.366366 22 6 0 2.423528 -1.376948 2.363743 23 6 0 -5.753537 -0.911336 -1.112613 24 6 0 3.958287 -0.571921 0.500202 25 6 0 -2.620993 3.804831 -0.356624 26 6 0 5.141457 -0.594402 1.261500 27 6 0 4.024937 -0.131280 -0.833896 28 6 0 6.350346 -0.188729 0.714262 29 6 0 5.229265 0.276331 -1.392281 30 6 0 6.403540 0.251192 -0.620688 31 6 0 7.648672 0.670261 -1.189753 32 1 0 -1.535272 -2.019418 1.026497 33 1 0 -0.376973 1.023144 1.163579 34 1 0 -1.864324 0.423979 1.932568 35 1 0 -0.165976 -2.147794 -1.711279 36 1 0 -1.809384 -2.719924 -1.358790 37 1 0 -0.415357 -3.512135 -0.605519 38 1 0 -1.066914 1.224735 -1.353727 39 1 0 -2.850966 0.060762 -2.538579 40 1 0 -6.007414 -1.468691 0.964111 41 1 0 -5.253127 -0.322696 -3.115594 42 1 0 -3.519735 2.338860 2.291396 43 1 0 3.112710 -1.438322 3.192791 44 1 0 -2.623635 4.572579 -1.117839 45 1 0 5.124501 -0.935403 2.290799 46 1 0 3.117023 -0.112224 -1.424330 47 1 0 7.255019 -0.211723 1.311715 48 1 0 5.267202 0.615041 -2.421856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463815 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155641 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148499 4.814870 7 N 6.016599 4.798461 6.617037 2.801327 1.362676 8 N 7.243443 5.049718 6.482358 4.817482 2.198617 9 N 9.385265 12.879664 15.859246 9.579661 11.082026 10 C 3.912032 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743181 2.978669 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950441 14 C 3.921304 4.103214 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048640 4.335278 16 C 5.267591 1.361998 3.602135 3.753326 3.516748 17 C 6.308914 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278461 10.026638 4.437271 5.686007 19 C 6.570205 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698408 21 C 6.043794 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036143 10.202294 5.190743 5.932494 23 C 7.535923 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657020 11.188023 5.226924 6.624425 25 C 7.160297 5.445779 6.711465 4.050451 2.100844 26 C 4.724799 8.747159 12.493587 6.596297 7.748664 27 C 4.999353 8.088997 11.135782 4.943832 6.700430 28 C 6.102536 10.023938 13.601478 7.517611 8.760573 29 C 6.319482 9.453202 12.360364 6.112362 7.844995 30 C 6.795677 10.348912 13.548203 7.315959 8.810292 31 C 8.223336 11.741043 14.810935 8.540910 10.043695 32 H 2.778626 2.341792 6.096660 3.316047 4.137061 33 H 3.341907 3.897981 7.469359 2.612434 2.077573 34 H 3.490558 2.316418 6.362786 3.368110 2.063723 35 H 4.398461 4.964132 6.967429 2.554004 5.232808 36 H 4.789703 3.913716 5.479510 3.127872 5.219423 37 H 3.803966 4.607046 7.098177 3.867519 5.975321 38 H 5.274527 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964476 2.577775 2.617161 5.859939 5.262514 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950920 3.507533 6.178950 4.903519 2.135913 43 H 2.456337 6.849915 11.162557 6.238468 6.766757 44 H 8.093212 6.449541 7.221751 4.647963 3.142443 45 H 4.454132 8.719402 12.727614 7.093154 7.995587 46 H 4.932212 7.476011 10.218734 4.019468 6.054177 47 H 6.799630 10.878250 14.591813 8.554922 9.662062 48 H 7.142311 9.930999 12.481873 6.263212 8.147759 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674230 12.650176 0.000000 10 C 3.247229 3.008717 4.535005 10.416186 0.000000 11 C 2.506286 4.490572 5.986010 10.082960 1.572324 12 C 3.586758 2.448054 3.626055 10.444388 1.555467 13 C 4.697325 3.474568 4.468202 11.870340 1.542534 14 C 3.052486 5.432121 7.084474 10.150862 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759614 12.967200 2.584976 17 C 5.535672 3.760229 4.791141 12.277052 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474004 19 C 6.878147 5.297677 5.323383 14.271508 3.879441 20 C 6.873241 4.794412 5.348042 13.637177 3.858662 21 C 6.064832 2.209483 1.327574 12.259021 3.632192 22 C 2.321093 6.534608 8.004307 7.793690 4.859773 23 C 7.428951 5.449833 5.575269 14.552654 4.346410 24 C 2.463842 6.714895 8.607165 5.409099 5.579329 25 C 6.408364 1.327067 1.358938 11.695117 4.164698 26 C 3.757856 7.888452 9.665852 4.843252 6.870234 27 C 2.842627 6.515117 8.589685 4.844805 5.639274 28 C 4.895245 8.738307 10.580263 3.518584 7.969273 29 C 4.230823 7.516290 9.603116 3.519605 6.931642 30 C 5.091923 8.578085 10.557891 2.596063 8.003282 31 C 6.489618 9.704199 11.686792 1.164350 9.321743 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957928 2.747693 4.170652 9.466833 2.167434 34 H 4.075264 3.319155 3.931936 11.134909 2.198860 35 H 2.833047 5.338359 7.228897 9.375877 2.851616 36 H 4.089921 5.568706 7.053260 11.119650 2.787020 37 H 3.282587 6.432909 8.040891 10.195351 3.518846 38 H 3.801321 1.947136 4.085217 9.735292 1.947684 39 H 5.317702 3.599024 5.011923 11.585580 2.724557 40 H 7.604724 6.132477 5.880420 15.105308 4.740463 41 H 7.619029 5.367094 5.931099 14.054807 4.728656 42 H 6.418992 3.239036 2.154567 12.872232 4.037362 43 H 3.364248 7.402622 8.756314 7.762804 5.882143 44 H 7.112247 2.106055 2.154156 11.845744 5.001516 45 H 4.120758 8.301517 9.920921 5.643160 7.162965 46 H 2.462675 5.782404 7.942836 5.661711 4.860398 47 H 5.860906 9.682822 11.445786 3.501050 8.947059 48 H 4.858204 7.650222 9.798838 3.502963 7.255041 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638756 6.242206 4.770087 2.452464 23 C 5.093241 5.108611 2.803936 5.204381 6.558386 24 C 4.961558 5.591967 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196922 6.730845 8.383473 6.644481 4.749359 27 C 5.242610 5.840013 7.099711 5.413398 4.136185 28 C 7.390584 7.856031 9.488037 7.724275 5.998895 29 C 6.607682 7.104845 8.370377 6.689967 5.524623 30 C 7.574717 8.026874 9.489842 7.751236 6.330706 31 C 8.951730 9.348259 10.790291 9.061102 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175691 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787133 3.891318 2.134660 3.677838 4.985588 40 H 5.163068 5.107560 3.433475 5.631376 6.486650 41 H 5.653771 5.732038 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658975 43 H 4.968225 5.524524 7.246707 5.806102 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022421 45 H 6.384860 6.909129 8.651799 6.950502 4.881176 46 H 4.590372 5.244205 6.256807 4.653993 3.728595 47 H 8.329752 8.756520 10.470759 8.698840 6.895260 48 H 7.068120 7.532769 8.616795 7.017722 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349848 6.855402 4.591488 5.043048 22 C 6.701225 7.351366 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850353 1.474339 9.307501 9.221424 25 C 4.972000 4.410591 7.279362 5.656802 5.155036 26 C 9.167888 9.211532 2.517488 10.536940 10.579183 27 C 8.153788 7.632920 2.490905 9.461278 9.008472 28 C 10.364840 10.207634 3.789930 11.727263 11.589188 29 C 9.476048 8.802720 3.773090 10.767141 10.168919 30 C 10.511093 10.032144 4.287210 11.839925 11.410741 31 C 11.858177 11.251400 5.718908 13.173083 12.621018 32 H 2.750477 3.871105 4.322418 3.982832 4.839313 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823937 4.176735 5.126414 35 H 4.571718 3.870865 4.128505 5.593718 5.021162 36 H 3.373487 3.036141 5.372132 4.159166 3.877713 37 H 4.551153 4.660705 4.313692 5.515867 5.606082 38 H 4.047306 2.925770 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748999 4.831330 7.131286 4.441383 5.401915 43 H 7.622847 8.392989 2.219315 8.962912 9.643481 44 H 5.862599 4.970525 7.982510 6.447431 5.625534 45 H 9.291749 9.602744 2.749722 10.662274 10.943901 46 H 7.394434 6.676406 2.679860 8.657720 8.040738 47 H 11.294663 11.236333 4.664060 12.665491 12.616456 48 H 9.813436 8.882862 4.639856 11.050965 10.217130 21 22 23 24 25 21 C 0.000000 22 C 6.939873 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829244 2.544865 9.850680 0.000000 25 C 2.098493 7.726476 5.711968 7.948398 0.000000 26 C 8.877202 3.035532 11.155167 1.407115 9.067923 27 C 7.977359 3.786964 9.813497 1.406565 7.738808 28 C 9.904023 4.421827 12.262284 2.431996 9.878271 29 C 9.103231 4.971238 11.050371 2.432367 8.668878 30 C 10.013356 5.234326 12.222438 2.813037 9.702592 31 C 11.233159 6.642328 13.495429 4.244750 10.769664 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206483 3.878614 6.150667 4.666774 3.883868 34 H 2.655748 4.670645 5.116852 6.078345 4.152483 35 H 6.452473 4.889329 5.753961 4.937972 6.579965 36 H 6.207438 5.794686 4.346025 6.429292 6.650975 37 H 7.053861 4.629774 5.959652 5.384815 7.646226 38 H 3.704293 5.724642 5.156100 5.649572 3.172739 39 H 4.723206 7.343028 3.376873 7.483341 4.339570 40 H 5.104223 8.546822 2.165152 10.016716 6.404860 41 H 5.822751 9.490291 2.146821 9.898800 5.619299 42 H 1.080736 7.009624 5.209695 8.222033 3.157344 43 H 7.687288 1.079842 9.870387 2.952234 8.541917 44 H 3.143247 8.543544 6.314241 8.509150 1.081153 45 H 9.040823 2.737798 11.398048 2.167582 9.458930 46 H 7.373359 4.053388 8.911934 2.150086 7.029093 47 H 10.757137 5.080139 13.251013 3.414197 10.791278 48 H 9.418665 5.912398 11.202706 3.414756 8.755774 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831150 6.159712 8.101350 7.541877 8.419835 33 H 5.751445 4.969850 6.850353 6.206453 7.053714 34 H 7.111146 6.530316 8.327093 7.835523 8.654857 35 H 6.278478 4.732851 7.223824 5.923408 7.078352 36 H 7.726445 6.404365 8.791228 7.649918 8.764956 37 H 6.548061 5.585566 7.652554 6.843481 7.788467 38 H 6.978004 5.294898 7.828806 6.367325 7.569202 39 H 8.874044 7.086668 9.762548 8.163982 9.453066 40 H 11.187053 10.279570 12.426382 11.612952 12.629386 41 H 11.281851 9.556425 12.219915 10.639981 11.934480 42 H 9.202226 8.531770 10.309924 9.714345 10.550355 43 H 2.925389 4.330672 4.264608 5.333172 5.312875 44 H 9.625778 8.149259 10.322741 8.955507 10.020551 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371002 3.258471 0.000000 34 H 10.015319 2.626676 1.778357 0.000000 35 H 8.323589 3.063800 4.285345 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551943 1.775492 37 H 9.102875 2.479090 4.868258 4.902487 1.773788 38 H 8.734745 4.050846 2.617916 3.475170 3.509057 39 H 10.603453 4.332201 4.555523 4.593098 3.573698 40 H 13.989386 4.506357 6.160430 4.656749 6.460750 41 H 13.082478 5.818783 6.625669 6.125802 5.584101 42 H 11.816764 4.953044 3.588875 2.556543 6.884705 43 H 6.650395 5.160836 4.728044 5.461427 5.941635 44 H 10.988792 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864847 5.947500 7.128809 6.743565 46 H 4.604688 5.593549 4.493812 6.030762 3.873495 47 H 2.681454 8.978770 7.732667 9.162532 8.243666 48 H 2.681888 8.068777 6.699150 8.358001 6.136579 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958317 6.157150 6.085677 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532607 5.381973 4.737898 43 H 6.825423 5.583467 6.725470 8.406026 9.388535 44 H 7.341775 8.396521 3.699606 4.735681 7.230590 45 H 8.036341 6.761526 7.502159 9.376743 11.223370 46 H 5.574395 4.970669 4.392923 6.073579 9.528904 47 H 9.776813 8.567565 8.855651 10.818037 13.326400 48 H 7.894946 7.254249 6.452415 8.137905 11.955069 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685631 0.000000 44 H 5.904996 4.173174 9.360454 0.000000 45 H 11.717494 9.243571 2.261376 10.099024 0.000000 46 H 8.541902 7.991307 4.803786 7.415961 4.302299 47 H 13.269028 11.115780 4.711870 11.241889 2.453859 48 H 10.584798 10.119118 6.354714 8.923446 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375042902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3541. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1650 1449. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3541. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2548 2093. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000579 -0.000002597 -0.000001904 2 9 0.000000370 -0.000002388 -0.000000506 3 9 -0.000000046 0.000000575 -0.000000091 4 8 -0.000000214 0.000001242 0.000000498 5 7 0.000000035 -0.000001201 0.000002624 6 7 0.000000097 -0.000000007 -0.000001176 7 7 -0.000000576 0.000000111 0.000003286 8 7 -0.000000360 -0.000001119 0.000004498 9 7 -0.000000380 0.000002916 -0.000000042 10 6 0.000000028 -0.000000049 0.000000209 11 6 0.000000216 -0.000000364 -0.000001451 12 6 0.000000062 -0.000001216 0.000001160 13 6 0.000000017 0.000000116 -0.000000085 14 6 0.000000203 0.000000862 -0.000002558 15 6 0.000000391 -0.000000980 -0.000001574 16 6 0.000000098 -0.000001068 -0.000000320 17 6 -0.000000314 0.000001422 0.000000272 18 6 0.000000213 -0.000000824 -0.000001299 19 6 0.000000106 -0.000000921 -0.000000395 20 6 -0.000000272 0.000001581 0.000000351 21 6 -0.000000181 -0.000001897 0.000003331 22 6 0.000000529 -0.000002303 -0.000001712 23 6 0.000000045 0.000000448 -0.000000111 24 6 0.000000104 -0.000000023 -0.000001125 25 6 -0.000000624 0.000000111 0.000004781 26 6 0.000000381 -0.000000678 -0.000001258 27 6 -0.000000124 0.000001455 -0.000000699 28 6 0.000000121 0.000000070 -0.000001072 29 6 -0.000000189 0.000002172 -0.000000275 30 6 -0.000000098 0.000001505 -0.000000533 31 6 -0.000000366 0.000002247 -0.000000251 32 1 0.000000427 -0.000001325 -0.000001854 33 1 0.000000002 -0.000001311 0.000001264 34 1 0.000000210 -0.000002349 0.000000814 35 1 0.000000030 0.000001816 -0.000002183 36 1 0.000000141 0.000001212 -0.000002569 37 1 0.000000361 0.000000580 -0.000003611 38 1 -0.000000359 0.000001307 0.000001584 39 1 -0.000000366 0.000002333 0.000000600 40 1 0.000000329 -0.000001848 -0.000000613 41 1 -0.000000414 0.000002635 0.000000525 42 1 -0.000000052 -0.000002977 0.000003217 43 1 0.000000648 -0.000003024 -0.000001920 44 1 -0.000000771 0.000000810 0.000005413 45 1 0.000000428 -0.000001822 -0.000001623 46 1 -0.000000196 0.000001940 -0.000000450 47 1 0.000000184 -0.000000474 -0.000001176 48 1 -0.000000452 0.000003302 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005413 RMS 0.000001478 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 0.000000040 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= -1.09D-11 DEPred=-3.01D-12 R= 3.62D+00 Trust test= 3.62D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.24546331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 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0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.124396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785100 2.573018 2 9 0 -3.575948 -1.125950 1.748583 3 9 0 -7.051385 -1.125027 -1.411091 4 8 0 -0.882147 0.266434 -1.285299 5 7 0 -2.115589 2.064144 0.705494 6 7 0 1.549895 -1.023392 0.242611 7 7 0 -1.794342 2.768364 -0.416006 8 7 0 -3.442146 3.817353 0.726048 9 7 0 8.661451 1.011317 -1.651985 10 6 0 -1.571929 -0.220249 -0.149366 11 6 0 -0.893979 -1.578998 0.258536 12 6 0 -1.436426 0.809747 1.008314 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817069 -2.549941 -0.934176 15 6 0 0.478253 -1.405638 0.870548 16 6 0 -3.986882 -0.904010 0.469163 17 6 0 -3.548263 -0.266490 -1.777162 18 6 0 2.663828 -0.995033 1.065036 19 6 0 -5.327199 -1.132320 0.191430 20 6 0 -4.886032 -0.481846 -2.108335 21 6 0 -3.098636 2.706286 1.366347 22 6 0 2.423532 -1.376952 2.363749 23 6 0 -5.753534 -0.911339 -1.112618 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620975 3.804830 -0.356649 26 6 0 5.141468 -0.594462 1.261478 27 6 0 4.024917 -0.131215 -0.833874 28 6 0 6.350353 -0.188780 0.714239 29 6 0 5.229242 0.276404 -1.392260 30 6 0 6.403531 0.251207 -0.620690 31 6 0 7.648658 0.670284 -1.189755 32 1 0 -1.535274 -2.019414 1.026517 33 1 0 -0.376974 1.023143 1.163581 34 1 0 -1.864330 0.423988 1.932567 35 1 0 -0.165981 -2.147815 -1.711259 36 1 0 -1.809391 -2.719938 -1.358766 37 1 0 -0.415366 -3.512147 -0.605488 38 1 0 -1.066905 1.224720 -1.353729 39 1 0 -2.850955 0.060743 -2.538579 40 1 0 -6.007421 -1.468680 0.964109 41 1 0 -5.253116 -0.322714 -3.115601 42 1 0 -3.519732 2.338880 2.291378 43 1 0 3.112717 -1.438321 3.192794 44 1 0 -2.623611 4.572573 -1.117869 45 1 0 5.124525 -0.935518 2.290759 46 1 0 3.116993 -0.112115 -1.424291 47 1 0 7.255037 -0.211821 1.311674 48 1 0 5.267166 0.615164 -2.421818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794696 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155652 3.660244 6.246025 2.952354 0.000000 6 N 2.575441 5.343476 8.759399 3.148489 4.814864 7 N 6.016605 4.798463 6.617038 2.801325 1.362676 8 N 7.243455 5.049725 6.482368 4.817482 2.198617 9 N 9.385264 12.879663 15.859231 9.579644 11.082002 10 C 3.912037 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743191 2.978671 6.412849 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103213 6.412840 2.838924 5.066009 15 C 1.767061 4.157610 7.872742 3.048637 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308919 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278470 10.026638 4.437264 5.686006 19 C 6.570217 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155527 4.698409 21 C 6.043808 3.880717 6.165821 4.230475 1.347388 22 C 1.724365 6.036158 10.202300 5.190740 5.932502 23 C 7.535932 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657026 11.188019 5.226914 6.624418 25 C 7.160305 5.445784 6.711473 4.050451 2.100845 26 C 4.724800 8.747176 12.493590 6.596298 7.748689 27 C 4.999352 8.088988 11.135767 4.943803 6.700378 28 C 6.102536 10.023952 13.601477 7.517608 8.760589 29 C 6.319481 9.453193 12.360346 6.112333 7.844943 30 C 6.795676 10.348914 13.548192 7.315944 8.810273 31 C 8.223336 11.741043 14.810922 8.540894 10.043672 32 H 2.778626 2.341796 6.096666 3.316048 4.137061 33 H 3.341913 3.897982 7.469360 2.612436 2.077573 34 H 3.490575 2.316418 6.362785 3.368110 2.063723 35 H 4.398456 4.964131 6.967423 2.554004 5.232807 36 H 4.789700 3.913711 5.479505 3.127874 5.219421 37 H 3.803959 4.607046 7.098174 3.867519 5.975321 38 H 5.274528 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342910 3.883090 40 H 6.964491 2.577775 2.617161 5.859939 5.262517 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950938 3.507540 6.178956 4.903519 2.135913 43 H 2.456338 6.849932 11.162566 6.238465 6.766765 44 H 8.093218 6.449546 7.221759 4.647962 3.142443 45 H 4.454132 8.719430 12.727623 7.093165 7.995642 46 H 4.932210 7.475991 10.218712 4.019420 6.054089 47 H 6.799630 10.878270 14.591816 8.554926 9.662096 48 H 7.142310 9.930982 12.481848 6.263174 8.147681 6 7 8 9 10 6 N 0.000000 7 N 5.098540 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674197 12.650136 0.000000 10 C 3.247224 3.008716 4.535008 10.416175 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444374 1.555466 13 C 4.697321 3.474568 4.468208 11.870329 1.542535 14 C 3.052489 5.432120 7.084476 10.150870 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542696 4.367733 4.759622 12.967193 2.584977 17 C 5.535665 3.760229 4.791148 12.277035 2.560811 18 C 1.384932 6.019296 7.781831 6.883251 4.474003 19 C 6.878147 5.297678 5.323392 14.271500 3.879442 20 C 6.873236 4.794412 5.348050 13.637159 3.858662 21 C 6.064826 2.209483 1.327574 12.258992 3.632193 22 C 2.321093 6.534611 8.004315 7.793689 4.859775 23 C 7.428948 5.449834 5.575279 14.552640 4.346410 24 C 2.463842 6.714882 8.607153 5.409099 5.579325 25 C 6.408353 1.327067 1.358938 11.695074 4.164700 26 C 3.757855 7.888473 9.665879 4.843251 6.870241 27 C 2.842628 6.515055 8.589620 4.844805 5.639252 28 C 4.895244 8.738319 10.580278 3.518583 7.969276 29 C 4.230824 7.516227 9.603048 3.519605 6.931622 30 C 5.091923 8.578059 10.557862 2.596063 8.003273 31 C 6.489617 9.704168 11.686757 1.164350 9.321732 32 H 3.335391 5.007076 6.147707 10.969637 2.149660 33 H 2.957924 2.747694 4.170650 9.466820 2.167435 34 H 4.075266 3.319156 3.931936 11.134902 2.198860 35 H 2.833048 5.338358 7.228898 9.375884 2.851616 36 H 4.089923 5.568705 7.053262 11.119658 2.787019 37 H 3.282594 6.432907 8.040893 10.195367 3.518846 38 H 3.801309 1.947133 4.085216 9.735267 1.947684 39 H 5.317692 3.599023 5.011928 11.585558 2.724556 40 H 7.604726 6.132478 5.880430 15.105302 4.740464 41 H 7.619022 5.367094 5.931108 14.054786 4.728656 42 H 6.418990 3.239036 2.154567 12.872209 4.037364 43 H 3.364248 7.402625 8.756322 7.762801 5.882146 44 H 7.112234 2.106055 2.154156 11.845693 5.001517 45 H 4.120754 8.301568 9.920986 5.643160 7.162982 46 H 2.462678 5.782301 7.942731 5.661711 4.860361 47 H 5.860904 9.682853 11.445826 3.501049 8.947069 48 H 4.858205 7.650128 9.798734 3.502963 7.255011 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511117 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480238 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859826 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205054 21 C 4.944838 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638764 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591965 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730868 8.383479 6.644468 4.749358 27 C 5.242611 5.839977 7.099692 5.413420 4.136186 28 C 7.390583 7.856046 9.488039 7.724266 5.998894 29 C 6.607683 7.104811 8.370358 6.689988 5.524623 30 C 7.574717 8.026864 9.489833 7.751243 6.330706 31 C 8.951730 9.348246 10.790280 9.061110 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775408 39 H 3.787132 3.891317 2.134659 3.677836 4.985584 40 H 5.163071 5.107561 3.433475 5.631373 6.486656 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658980 43 H 4.968226 5.524533 7.246712 5.806100 3.512022 44 H 6.536661 4.482066 5.098842 7.350342 7.022418 45 H 6.384855 6.909174 8.651812 6.950475 4.881173 46 H 4.590375 5.244141 6.256777 4.654036 3.728596 47 H 8.329750 8.756549 10.470766 8.698824 6.895259 48 H 7.068123 7.532716 8.616768 7.017755 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349851 6.855402 4.591494 5.043053 22 C 6.701235 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850345 1.474339 9.307501 9.221416 25 C 4.972006 4.410597 7.279355 5.656809 5.155043 26 C 9.167898 9.211532 2.517488 10.536948 10.579182 27 C 8.153775 7.632899 2.490905 9.461265 9.008452 28 C 10.364847 10.207630 3.789930 11.727268 11.589183 29 C 9.476034 8.802697 3.773090 10.767127 10.168898 30 C 10.511089 10.032130 4.287209 11.839920 11.410727 31 C 11.858171 11.251384 5.718908 13.173076 12.621001 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650921 5.485967 5.770791 34 H 2.900062 4.132127 4.823944 4.176735 5.126413 35 H 4.571715 3.870860 4.128504 5.593713 5.021156 36 H 3.373482 3.036138 5.372132 4.159160 3.877709 37 H 4.551151 4.660702 4.313694 5.515864 5.606080 38 H 4.047307 2.925771 4.969517 5.108156 4.250591 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831333 7.131291 4.441390 5.401920 43 H 7.622858 8.392991 2.219315 8.962924 9.643485 44 H 5.862605 4.970531 7.982500 6.447438 5.625541 45 H 9.291768 9.602751 2.749721 10.662291 10.943907 46 H 7.394410 6.676375 2.679861 8.657699 8.040710 47 H 11.294676 11.236333 4.664060 12.665501 12.616455 48 H 9.813413 8.882831 4.639856 11.050943 10.217101 21 22 23 24 25 21 C 0.000000 22 C 6.939883 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829237 2.544865 9.850675 0.000000 25 C 2.098493 7.726479 5.711975 7.948383 0.000000 26 C 8.877232 3.035534 11.155170 1.407115 9.067945 27 C 7.977304 3.786962 9.813481 1.406565 7.738739 28 C 9.904042 4.421827 12.262283 2.431996 9.878282 29 C 9.103175 4.971236 11.050353 2.432367 8.668806 30 C 10.013336 5.234325 12.222428 2.813037 9.702560 31 C 11.233134 6.642327 13.495416 4.244750 10.769625 32 H 4.989171 4.227658 4.857721 5.705385 6.083890 33 H 3.206482 3.878620 6.150667 4.666771 3.883867 34 H 2.655749 4.670660 5.116851 6.078349 4.152483 35 H 6.452474 4.889325 5.753955 4.937972 6.579966 36 H 6.207438 5.794684 4.346019 6.429293 6.650977 37 H 7.053863 4.629770 5.959650 5.384821 7.646227 38 H 3.704292 5.724639 5.156101 5.649558 3.172738 39 H 4.723208 7.343024 3.376873 7.483328 4.339573 40 H 5.104230 8.546835 2.165152 10.016719 6.404867 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009639 5.209701 8.222031 3.157343 43 H 7.687300 1.079842 9.870395 2.952233 8.541920 44 H 3.143247 8.543545 6.314249 8.509130 1.081153 45 H 9.040887 2.737800 11.398058 2.167582 9.458987 46 H 7.373268 4.053386 8.911910 2.150086 7.028982 47 H 10.757178 5.080141 13.251017 3.414197 10.791311 48 H 9.418579 5.912397 11.202681 3.414756 8.755665 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751472 4.969810 6.850372 6.206416 7.053705 34 H 7.111174 6.530289 8.327114 7.835497 8.654854 35 H 6.278463 4.732875 7.223813 5.923431 7.078357 36 H 7.726433 6.404385 8.791219 7.649937 8.764961 37 H 6.548042 5.585604 7.652543 6.843518 7.788480 38 H 6.978010 5.294852 7.828805 6.367280 7.569180 39 H 8.874039 7.086642 9.762539 8.163954 9.453047 40 H 11.187065 10.279560 12.426390 11.612941 12.629383 41 H 11.281846 9.556404 12.219907 10.639957 11.934462 42 H 9.202259 8.531723 10.309947 9.714296 10.550340 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625798 8.149183 10.322748 8.955426 10.020513 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258467 0.000000 34 H 10.015314 2.626674 1.778357 0.000000 35 H 8.323595 3.063800 4.285348 4.772424 0.000000 36 H 10.048725 2.501089 4.735473 4.551939 1.775492 37 H 9.102889 2.479090 4.868259 4.902487 1.773788 38 H 8.734720 4.050845 2.617917 3.475169 3.509058 39 H 10.603432 4.332203 4.555523 4.593096 3.573692 40 H 13.989382 4.506362 6.160431 4.656749 6.460746 41 H 13.082458 5.818787 6.625670 6.125801 5.584095 42 H 11.816744 4.953047 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728049 5.461443 5.941631 44 H 10.988746 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864842 5.947552 7.128860 6.743535 46 H 4.604688 5.593553 4.493739 6.030711 3.873544 47 H 2.681454 8.978768 7.732700 9.162566 8.243647 48 H 2.681888 8.068781 6.699094 8.357958 6.136615 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195153 4.736505 2.437529 0.000000 40 H 4.958311 6.157148 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468419 7.229346 4.532606 5.381975 4.737906 43 H 6.825422 5.583465 6.725466 8.406023 9.388550 44 H 7.341777 8.396521 3.699605 4.735685 7.230597 45 H 8.036316 6.761484 7.502182 9.376744 11.223390 46 H 5.574432 4.970736 4.392847 6.073543 9.528885 47 H 9.776797 8.567541 8.855662 10.818032 13.326413 48 H 7.894976 7.254304 6.452351 8.137869 11.955051 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360454 0.000000 45 H 11.717495 9.243639 2.261382 10.099080 0.000000 46 H 8.541874 7.991226 4.803781 7.415842 4.302299 47 H 13.269023 11.115824 4.711871 11.241921 2.453860 48 H 10.584767 10.119041 6.354709 8.923325 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376168619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2103. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2866 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000608 -0.000002849 -0.000001953 2 9 0.000000436 -0.000002339 -0.000000729 3 9 -0.000000065 0.000000563 -0.000000114 4 8 -0.000000257 0.000001261 0.000000526 5 7 -0.000000491 -0.000001012 0.000002699 6 7 0.000000229 -0.000000211 -0.000001267 7 7 -0.000000162 0.000000415 0.000003367 8 7 -0.000000387 -0.000001477 0.000004893 9 7 -0.000000245 0.000002952 -0.000000130 10 6 -0.000000015 -0.000000090 -0.000000087 11 6 0.000000271 -0.000000483 -0.000001462 12 6 -0.000000025 -0.000001460 0.000001181 13 6 -0.000000044 0.000000081 0.000000259 14 6 0.000000174 0.000000923 -0.000002456 15 6 0.000000168 -0.000000674 -0.000001391 16 6 0.000000271 -0.000001016 -0.000000280 17 6 -0.000000132 0.000001438 0.000000349 18 6 0.000000352 -0.000000781 -0.000001464 19 6 0.000000243 -0.000000929 -0.000000333 20 6 -0.000000210 0.000001645 0.000000184 21 6 -0.000000213 -0.000001724 0.000003599 22 6 0.000000479 -0.000002106 -0.000001744 23 6 -0.000000196 0.000000376 0.000000041 24 6 0.000000155 -0.000000033 -0.000001043 25 6 -0.000000650 -0.000000062 0.000004328 26 6 0.000000135 -0.000000694 -0.000001296 27 6 -0.000000054 0.000001381 -0.000000525 28 6 0.000000158 0.000000125 -0.000001148 29 6 -0.000000147 0.000002181 -0.000000348 30 6 -0.000000038 0.000001541 -0.000000619 31 6 -0.000000619 0.000002159 -0.000000069 32 1 0.000000365 -0.000001318 -0.000001860 33 1 0.000000047 -0.000001314 0.000001235 34 1 0.000000204 -0.000002314 0.000000842 35 1 0.000000035 0.000001787 -0.000002205 36 1 0.000000177 0.000001197 -0.000002568 37 1 0.000000384 0.000000585 -0.000003635 38 1 -0.000000381 0.000001302 0.000001537 39 1 -0.000000402 0.000002351 0.000000530 40 1 0.000000317 -0.000001844 -0.000000635 41 1 -0.000000407 0.000002650 0.000000474 42 1 0.000000100 -0.000002922 0.000002993 43 1 0.000000629 -0.000003052 -0.000001829 44 1 -0.000000769 0.000000848 0.000005386 45 1 0.000000450 -0.000001765 -0.000001639 46 1 -0.000000213 0.000001910 -0.000000488 47 1 0.000000179 -0.000000451 -0.000001149 48 1 -0.000000444 0.000003248 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005386 RMS 0.000001478 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 0.000000064 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= 7.41D-11 DEPred=-1.12D-11 R=-6.59D+00 Trust test=-6.59D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.45245266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36033 0.63967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 -0.00000 0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 -0.00000 0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 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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=-2.063281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785100 2.573010 2 9 0 -3.575943 -1.125957 1.748580 3 9 0 -7.051387 -1.125026 -1.411086 4 8 0 -0.882150 0.266444 -1.285301 5 7 0 -2.115592 2.064143 0.705502 6 7 0 1.549896 -1.023392 0.242605 7 7 0 -1.794348 2.768369 -0.415994 8 7 0 -3.442155 3.817347 0.726065 9 7 0 8.661460 1.011299 -1.651984 10 6 0 -1.571930 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258527 12 6 0 -1.436425 0.809746 1.008315 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549932 -0.934190 15 6 0 0.478254 -1.405636 0.870540 16 6 0 -3.986880 -0.904013 0.469162 17 6 0 -3.548266 -0.266482 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886036 -0.481838 -2.108332 21 6 0 -3.098640 2.706279 1.366359 22 6 0 2.423530 -1.376950 2.363745 23 6 0 -5.753536 -0.911337 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620986 3.804831 -0.356633 26 6 0 5.141461 -0.594424 1.261492 27 6 0 4.024929 -0.131257 -0.833888 28 6 0 6.350348 -0.188747 0.714253 29 6 0 5.229256 0.276357 -1.392273 30 6 0 6.403537 0.251198 -0.620689 31 6 0 7.648666 0.670270 -1.189754 32 1 0 -1.535273 -2.019417 1.026505 33 1 0 -0.376973 1.023143 1.163581 34 1 0 -1.864326 0.423982 1.932568 35 1 0 -0.165978 -2.147802 -1.711272 36 1 0 -1.809387 -2.719929 -1.358781 37 1 0 -0.415361 -3.512140 -0.605507 38 1 0 -1.066910 1.224729 -1.353727 39 1 0 -2.850962 0.060755 -2.538579 40 1 0 -6.007417 -1.468687 0.964110 41 1 0 -5.253123 -0.322702 -3.115597 42 1 0 -3.519734 2.338867 2.291389 43 1 0 3.112712 -1.438322 3.192792 44 1 0 -2.623624 4.572577 -1.117850 45 1 0 5.124510 -0.935444 2.290785 46 1 0 3.117012 -0.112185 -1.424316 47 1 0 7.255025 -0.211757 1.311700 48 1 0 5.267189 0.615085 -2.421842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155645 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016601 4.798462 6.617038 2.801326 1.362676 8 N 7.243447 5.049721 6.482362 4.817482 2.198617 9 N 9.385265 12.879664 15.859240 9.579654 11.082016 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743184 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043799 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624422 25 C 7.160299 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747166 12.493588 6.596297 7.748672 27 C 4.999353 8.088994 11.135776 4.943821 6.700411 28 C 6.102536 10.023944 13.601477 7.517609 8.760578 29 C 6.319481 9.453199 12.360357 6.112351 7.844975 30 C 6.795677 10.348913 13.548198 7.315953 8.810284 31 C 8.223336 11.741042 14.810929 8.540903 10.043685 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341909 3.897982 7.469359 2.612435 2.077573 34 H 3.490565 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238466 6.766760 44 H 8.093214 6.449544 7.221755 4.647962 3.142443 45 H 4.454132 8.719413 12.727617 7.093157 7.995606 46 H 4.932211 7.476004 10.218725 4.019450 6.054145 47 H 6.799630 10.878258 14.591814 8.554923 9.662073 48 H 7.142311 9.930993 12.481863 6.263198 8.147730 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674216 12.650159 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626056 10.444382 1.555467 13 C 4.697323 3.474569 4.468205 11.870335 1.542534 14 C 3.052487 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367733 4.759617 12.967197 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323387 14.271504 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064829 2.209483 1.327574 12.259009 3.632192 22 C 2.321093 6.534609 8.004310 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714889 8.607160 5.409099 5.579327 25 C 6.408360 1.327067 1.358938 11.695099 4.164699 26 C 3.757856 7.888458 9.665861 4.843251 6.870237 27 C 2.842627 6.515094 8.589661 4.844805 5.639265 28 C 4.895245 8.738310 10.580267 3.518583 7.969273 29 C 4.230823 7.516266 9.603090 3.519604 6.931634 30 C 5.091923 8.578074 10.557879 2.596063 8.003278 31 C 6.489617 9.704186 11.686778 1.164350 9.321738 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170651 9.466828 2.167435 34 H 4.075265 3.319155 3.931936 11.134906 2.198860 35 H 2.833047 5.338358 7.228897 9.375879 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282590 6.432908 8.040892 10.195357 3.518846 38 H 3.801316 1.947134 4.085216 9.735282 1.947684 39 H 5.317698 3.599024 5.011924 11.585571 2.724557 40 H 7.604725 6.132478 5.880424 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418992 3.239036 2.154567 12.872223 4.037363 43 H 3.364248 7.402623 8.756317 7.762802 5.882144 44 H 7.112241 2.106055 2.154156 11.845722 5.001516 45 H 4.120757 8.301534 9.920944 5.643160 7.162971 46 H 2.462676 5.782366 7.942797 5.661710 4.860384 47 H 5.860905 9.682832 11.445799 3.501050 8.947062 48 H 4.858204 7.650186 9.798799 3.502963 7.255029 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631042 6.185483 26 C 6.196921 6.730853 8.383475 6.644476 4.749359 27 C 5.242610 5.839999 7.099704 5.413406 4.136185 28 C 7.390584 7.856036 9.488037 7.724272 5.998895 29 C 6.607682 7.104832 8.370369 6.689975 5.524623 30 C 7.574717 8.026869 9.489838 7.751239 6.330706 31 C 8.951730 9.348254 10.790286 9.061105 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022419 45 H 6.384858 6.909145 8.651803 6.950493 4.881175 46 H 4.590373 5.244181 6.256796 4.654008 3.728596 47 H 8.329751 8.756530 10.470761 8.698835 6.895259 48 H 7.068121 7.532749 8.616784 7.017734 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591490 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410593 7.279359 5.656805 5.155039 26 C 9.167892 9.211532 2.517488 10.536943 10.579182 27 C 8.153783 7.632912 2.490905 9.461273 9.008464 28 C 10.364843 10.207632 3.789930 11.727265 11.589186 29 C 9.476043 8.802711 3.773090 10.767136 10.168911 30 C 10.511092 10.032138 4.287210 11.839923 11.410735 31 C 11.858175 11.251393 5.718908 13.173080 12.621010 32 H 2.750479 3.871106 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401917 43 H 7.622851 8.392990 2.219315 8.962917 9.643482 44 H 5.862602 4.970527 7.982505 6.447434 5.625537 45 H 9.291756 9.602746 2.749722 10.662280 10.943903 46 H 7.394425 6.676394 2.679860 8.657712 8.040727 47 H 11.294668 11.236332 4.664060 12.665495 12.616455 48 H 9.813427 8.882850 4.639856 11.050957 10.217118 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711971 7.948392 0.000000 26 C 8.877212 3.035533 11.155168 1.407115 9.067929 27 C 7.977339 3.786963 9.813490 1.406565 7.738781 28 C 9.904029 4.421827 12.262283 2.431996 9.878273 29 C 9.103210 4.971237 11.050364 2.432367 8.668851 30 C 10.013348 5.234326 12.222434 2.813037 9.702579 31 C 11.233149 6.642328 13.495423 4.244750 10.769647 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666773 3.883867 34 H 2.655749 4.670651 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629772 5.959652 5.384817 7.646226 38 H 3.704292 5.724640 5.156100 5.649566 3.172739 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898796 5.619302 42 H 1.080736 7.009630 5.209697 8.222032 3.157343 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543543 6.314244 8.509141 1.081153 45 H 9.040846 2.737799 11.398052 2.167582 9.458949 46 H 7.373325 4.053388 8.911925 2.150086 7.029052 47 H 10.757151 5.080140 13.251014 3.414197 10.791288 48 H 9.418633 5.912398 11.202696 3.414756 8.755733 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751454 4.969836 6.850360 6.206439 7.053711 34 H 7.111157 6.530306 8.327101 7.835514 8.654856 35 H 6.278473 4.732860 7.223820 5.923417 7.078354 36 H 7.726441 6.404372 8.791225 7.649925 8.764958 37 H 6.548055 5.585580 7.652550 6.843494 7.788472 38 H 6.978006 5.294881 7.828804 6.367308 7.569193 39 H 8.874042 7.086657 9.762544 8.163971 9.453058 40 H 11.187058 10.279567 12.426385 11.612948 12.629385 41 H 11.281849 9.556416 12.219911 10.639971 11.934472 42 H 9.202238 8.531753 10.309933 9.714327 10.550349 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625784 8.149230 10.322741 8.955476 10.020535 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258469 0.000000 34 H 10.015317 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102880 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332202 4.555523 4.593097 3.573696 40 H 13.989384 4.506359 6.160431 4.656749 6.460749 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816756 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728046 5.461433 5.941634 44 H 10.988772 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947518 7.128828 6.743555 46 H 4.604688 5.593550 4.493786 6.030744 3.873513 47 H 2.681454 8.978770 7.732679 9.162544 8.243659 48 H 2.681888 8.068778 6.699129 8.357985 6.136592 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381974 4.737901 43 H 6.825423 5.583466 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699606 4.735682 7.230593 45 H 8.036332 6.761511 7.502166 9.376743 11.223378 46 H 5.574408 4.970693 4.392895 6.073565 9.528897 47 H 9.776807 8.567556 8.855654 10.818035 13.326405 48 H 7.894957 7.254269 6.452391 8.137891 11.955062 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904999 4.173174 9.360454 0.000000 45 H 11.717494 9.243596 2.261378 10.099043 0.000000 46 H 8.541891 7.991277 4.803784 7.415916 4.302299 47 H 13.269025 11.115795 4.711870 11.241898 2.453859 48 H 10.584786 10.119090 6.354712 8.923400 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375650700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2372 1762. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000633 -0.000002671 -0.000001927 2 9 0.000000410 -0.000002379 -0.000000534 3 9 -0.000000052 0.000000570 -0.000000096 4 8 -0.000000246 0.000001263 0.000000515 5 7 -0.000000079 -0.000001047 0.000002476 6 7 0.000000158 -0.000000061 -0.000001265 7 7 -0.000000503 0.000000141 0.000003458 8 7 -0.000000456 -0.000001124 0.000004637 9 7 -0.000000391 0.000002909 -0.000000046 10 6 0.000000001 -0.000000042 0.000000117 11 6 0.000000231 -0.000000401 -0.000001492 12 6 -0.000000008 -0.000001224 0.000001167 13 6 0.000000022 0.000000104 0.000000011 14 6 0.000000192 0.000000881 -0.000002527 15 6 0.000000295 -0.000000892 -0.000001464 16 6 0.000000151 -0.000001038 -0.000000363 17 6 -0.000000268 0.000001420 0.000000306 18 6 0.000000243 -0.000000835 -0.000001273 19 6 0.000000128 -0.000000929 -0.000000377 20 6 -0.000000251 0.000001597 0.000000317 21 6 -0.000000128 -0.000001974 0.000003467 22 6 0.000000499 -0.000002240 -0.000001720 23 6 -0.000000011 0.000000436 -0.000000083 24 6 0.000000110 -0.000000027 -0.000001091 25 6 -0.000000532 -0.000000037 0.000004580 26 6 0.000000323 -0.000000692 -0.000001243 27 6 -0.000000113 0.000001439 -0.000000672 28 6 0.000000131 0.000000070 -0.000001057 29 6 -0.000000214 0.000002187 -0.000000335 30 6 -0.000000124 0.000001501 -0.000000528 31 6 -0.000000283 0.000002275 -0.000000269 32 1 0.000000400 -0.000001328 -0.000001847 33 1 0.000000005 -0.000001325 0.000001256 34 1 0.000000212 -0.000002346 0.000000829 35 1 0.000000031 0.000001806 -0.000002188 36 1 0.000000152 0.000001208 -0.000002567 37 1 0.000000370 0.000000578 -0.000003616 38 1 -0.000000358 0.000001297 0.000001565 39 1 -0.000000385 0.000002333 0.000000580 40 1 0.000000325 -0.000001846 -0.000000615 41 1 -0.000000406 0.000002639 0.000000515 42 1 -0.000000023 -0.000002958 0.000003172 43 1 0.000000624 -0.000003034 -0.000001910 44 1 -0.000000781 0.000000854 0.000005387 45 1 0.000000434 -0.000001818 -0.000001637 46 1 -0.000000211 0.000001941 -0.000000460 47 1 0.000000189 -0.000000480 -0.000001169 48 1 -0.000000450 0.000003300 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005387 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000025 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= -1.36D-12 DEPred=-2.06D-11 R= 6.61D-02 Trust test= 6.61D-02 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-9.98175660D-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: 0.67073 0.32927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 -0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 -0.00000 0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 0.00000 2.85820 R21 2.06579 0.00000 -0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 -0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 0.00000 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3.14102 D98 -0.00213 -0.00000 -0.00000 0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 0.00000 0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 -0.00000 0.00000 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 -0.00000 -0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 0.00000 0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.184137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785098 2.573012 2 9 0 -3.575942 -1.125954 1.748581 3 9 0 -7.051386 -1.125028 -1.411085 4 8 0 -0.882150 0.266442 -1.285301 5 7 0 -2.115592 2.064144 0.705499 6 7 0 1.549896 -1.023392 0.242606 7 7 0 -1.794348 2.768368 -0.415998 8 7 0 -3.442155 3.817348 0.726059 9 7 0 8.661459 1.011302 -1.651983 10 6 0 -1.571929 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258529 12 6 0 -1.436426 0.809747 1.008314 13 6 0 -3.058003 -0.467618 -0.480734 14 6 0 -0.817065 -2.549934 -0.934187 15 6 0 0.478254 -1.405635 0.870542 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548266 -0.266484 -1.777161 18 6 0 2.663828 -0.995031 1.065034 19 6 0 -5.327197 -1.132323 0.191432 20 6 0 -4.886036 -0.481841 -2.108332 21 6 0 -3.098640 2.706280 1.366355 22 6 0 2.423530 -1.376949 2.363746 23 6 0 -5.753536 -0.911338 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620986 3.804830 -0.356638 26 6 0 5.141464 -0.594437 1.261488 27 6 0 4.024926 -0.131243 -0.833883 28 6 0 6.350351 -0.188759 0.714249 29 6 0 5.229253 0.276372 -1.392268 30 6 0 6.403536 0.251199 -0.620689 31 6 0 7.648665 0.670272 -1.189753 32 1 0 -1.535273 -2.019415 1.026507 33 1 0 -0.376974 1.023145 1.163579 34 1 0 -1.864327 0.423984 1.932567 35 1 0 -0.165978 -2.147804 -1.711269 36 1 0 -1.809387 -2.719931 -1.358777 37 1 0 -0.415361 -3.512140 -0.605503 38 1 0 -1.066910 1.224728 -1.353729 39 1 0 -2.850961 0.060752 -2.538579 40 1 0 -6.007417 -1.468686 0.964111 41 1 0 -5.253122 -0.322707 -3.115597 42 1 0 -3.519734 2.338870 2.291386 43 1 0 3.112713 -1.438320 3.192793 44 1 0 -2.623624 4.572575 -1.117856 45 1 0 5.124515 -0.935469 2.290777 46 1 0 3.117007 -0.112162 -1.424308 47 1 0 7.255030 -0.211780 1.311692 48 1 0 5.267183 0.615110 -2.421834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155647 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016602 4.798461 6.617038 2.801326 1.362676 8 N 7.243449 5.049721 6.482362 4.817482 2.198617 9 N 9.385264 12.879663 15.859239 9.579653 11.082014 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743186 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686007 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043801 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190742 5.932498 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624422 25 C 7.160301 5.445780 6.711468 4.050451 2.100844 26 C 4.724800 8.747168 12.493589 6.596299 7.748679 27 C 4.999352 8.088991 11.135774 4.943817 6.700402 28 C 6.102536 10.023945 13.601478 7.517611 8.760584 29 C 6.319481 9.453196 12.360355 6.112347 7.844967 30 C 6.795677 10.348912 13.548198 7.315952 8.810283 31 C 8.223336 11.741042 14.810928 8.540902 10.043684 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341910 3.897981 7.469359 2.612435 2.077573 34 H 3.490566 2.316417 6.362785 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789701 3.913714 5.479508 3.127873 5.219422 37 H 3.803962 4.607046 7.098176 3.867519 5.975321 38 H 5.274528 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950929 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238467 6.766761 44 H 8.093215 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719416 12.727619 7.093162 7.995619 46 H 4.932211 7.475999 10.218722 4.019442 6.054129 47 H 6.799630 10.878260 14.591815 8.554926 9.662083 48 H 7.142311 9.930989 12.481861 6.263192 8.147716 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674214 12.650157 0.000000 10 C 3.247227 3.008717 4.535006 10.416180 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626056 10.444381 1.555467 13 C 4.697323 3.474568 4.468205 11.870334 1.542534 14 C 3.052487 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967196 2.584976 17 C 5.535669 3.760229 4.791143 12.277044 2.560811 18 C 1.384932 6.019299 7.781833 6.883250 4.474004 19 C 6.878146 5.297678 5.323386 14.271504 3.879441 20 C 6.873239 4.794412 5.348045 13.637168 3.858662 21 C 6.064829 2.209483 1.327574 12.259007 3.632192 22 C 2.321093 6.534610 8.004311 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552647 4.346410 24 C 2.463842 6.714890 8.607161 5.409099 5.579327 25 C 6.408360 1.327067 1.358938 11.695097 4.164699 26 C 3.757855 7.888466 9.665870 4.843251 6.870239 27 C 2.842628 6.515084 8.589651 4.844805 5.639262 28 C 4.895244 8.738316 10.580274 3.518583 7.969275 29 C 4.230823 7.516257 9.603080 3.519604 6.931631 30 C 5.091923 8.578073 10.557878 2.596063 8.003278 31 C 6.489617 9.704184 11.686776 1.164350 9.321737 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170651 9.466827 2.167435 34 H 4.075265 3.319155 3.931936 11.134905 2.198860 35 H 2.833048 5.338358 7.228897 9.375880 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282590 6.432908 8.040892 10.195358 3.518846 38 H 3.801316 1.947134 4.085216 9.735280 1.947685 39 H 5.317698 3.599024 5.011925 11.585570 2.724557 40 H 7.604725 6.132478 5.880424 15.105304 4.740463 41 H 7.619026 5.367094 5.931102 14.054797 4.728656 42 H 6.418992 3.239036 2.154567 12.872221 4.037363 43 H 3.364248 7.402624 8.756318 7.762802 5.882144 44 H 7.112241 2.106055 2.154156 11.845720 5.001516 45 H 4.120756 8.301548 9.920960 5.643160 7.162976 46 H 2.462677 5.782348 7.942779 5.661710 4.860378 47 H 5.860905 9.682842 11.445812 3.501049 8.947065 48 H 4.858204 7.650171 9.798783 3.502963 7.255024 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803935 5.204380 6.558387 24 C 4.961558 5.591967 7.085296 5.364138 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730859 8.383477 6.644473 4.749359 27 C 5.242610 5.839993 7.099701 5.413410 4.136185 28 C 7.390583 7.856040 9.488038 7.724269 5.998895 29 C 6.607683 7.104826 8.370367 6.689978 5.524623 30 C 7.574717 8.026869 9.489837 7.751239 6.330706 31 C 8.951730 9.348253 10.790285 9.061105 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107560 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246710 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384857 6.909155 8.651807 6.950486 4.881175 46 H 4.590374 5.244169 6.256791 4.654017 3.728596 47 H 8.329750 8.756538 10.470764 8.698830 6.895259 48 H 7.068121 7.532740 8.616780 7.017740 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855402 4.591490 5.043049 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972002 4.410593 7.279360 5.656805 5.155039 26 C 9.167894 9.211533 2.517488 10.536944 10.579183 27 C 8.153781 7.632909 2.490905 9.461271 9.008462 28 C 10.364844 10.207633 3.789930 11.727266 11.589186 29 C 9.476040 8.802709 3.773090 10.767134 10.168909 30 C 10.511091 10.032138 4.287209 11.839923 11.410735 31 C 11.858174 11.251392 5.718907 13.173079 12.621010 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513113 3.650921 5.485966 5.770791 34 H 2.900062 4.132128 4.823941 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021159 36 H 3.373485 3.036140 5.372131 4.159163 3.877712 37 H 4.551152 4.660704 4.313692 5.515865 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131289 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970527 7.982506 6.447434 5.625537 45 H 9.291759 9.602749 2.749722 10.662283 10.943905 46 H 7.394421 6.676390 2.679860 8.657709 8.040724 47 H 11.294670 11.236334 4.664060 12.665497 12.616456 48 H 9.813423 8.882846 4.639856 11.050954 10.217115 21 22 23 24 25 21 C 0.000000 22 C 6.939879 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726478 5.711971 7.948392 0.000000 26 C 8.877220 3.035533 11.155169 1.407115 9.067938 27 C 7.977330 3.786963 9.813488 1.406565 7.738771 28 C 9.904036 4.421827 12.262284 2.431996 9.878280 29 C 9.103201 4.971237 11.050362 2.432367 8.668841 30 C 10.013347 5.234326 12.222433 2.813037 9.702577 31 C 11.233147 6.642327 13.495422 4.244750 10.769645 32 H 4.989170 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878617 6.150667 4.666773 3.883867 34 H 2.655749 4.670652 5.116851 6.078347 4.152483 35 H 6.452474 4.889327 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346022 6.429292 6.650976 37 H 7.053862 4.629772 5.959651 5.384817 7.646226 38 H 3.704292 5.724641 5.156101 5.649566 3.172738 39 H 4.723206 7.343027 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009632 5.209697 8.222032 3.157343 43 H 7.687294 1.079842 9.870390 2.952233 8.541919 44 H 3.143247 8.543545 6.314244 8.509142 1.081153 45 H 9.040861 2.737800 11.398054 2.167582 9.458965 46 H 7.373309 4.053387 8.911922 2.150086 7.029033 47 H 10.757162 5.080140 13.251015 3.414197 10.791300 48 H 9.418618 5.912397 11.202694 3.414756 8.755715 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751461 4.969828 6.850365 6.206433 7.053710 34 H 7.111162 6.530301 8.327105 7.835509 8.654855 35 H 6.278469 4.732864 7.223817 5.923421 7.078354 36 H 7.726438 6.404376 8.791222 7.649929 8.764958 37 H 6.548049 5.585586 7.652546 6.843500 7.788473 38 H 6.978010 5.294874 7.828808 6.367302 7.569192 39 H 8.874043 7.086655 9.762545 8.163969 9.453058 40 H 11.187059 10.279565 12.426386 11.612946 12.629384 41 H 11.281849 9.556415 12.219912 10.639970 11.934472 42 H 9.202246 8.531745 10.309939 9.714319 10.550348 43 H 2.925390 4.330670 4.264608 5.333170 5.312874 44 H 9.625792 8.149219 10.322749 8.955465 10.020533 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370996 3.258469 0.000000 34 H 10.015316 2.626675 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102881 2.479090 4.868258 4.902487 1.773788 38 H 8.734733 4.050846 2.617917 3.475170 3.509058 39 H 10.603443 4.332202 4.555524 4.593097 3.573695 40 H 13.989384 4.506359 6.160430 4.656748 6.460748 41 H 13.082469 5.818784 6.625669 6.125802 5.584098 42 H 11.816755 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728047 5.461434 5.941634 44 H 10.988770 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864844 5.947530 7.128838 6.743548 46 H 4.604688 5.593551 4.493771 6.030733 3.873522 47 H 2.681454 8.978769 7.732687 9.162551 8.243654 48 H 2.681888 8.068779 6.699118 8.357977 6.136599 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195154 4.736506 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737901 43 H 6.825422 5.583466 6.725468 8.406025 9.388541 44 H 7.341775 8.396520 3.699605 4.735682 7.230593 45 H 8.036327 6.761501 7.502174 9.376745 11.223380 46 H 5.574415 4.970706 4.392882 6.073561 9.528893 47 H 9.776803 8.567549 8.855659 10.818037 13.326406 48 H 7.894963 7.254279 6.452381 8.137888 11.955059 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685639 0.000000 44 H 5.904999 4.173174 9.360455 0.000000 45 H 11.717496 9.243611 2.261380 10.099059 0.000000 46 H 8.541888 7.991262 4.803783 7.415896 4.302299 47 H 13.269026 11.115806 4.711871 11.241911 2.453859 48 H 10.584783 10.119076 6.354711 8.923381 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376114504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3434 3237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3465 3190. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000596 -0.000002682 -0.000001926 2 9 0.000000378 -0.000002376 -0.000000574 3 9 -0.000000060 0.000000572 -0.000000100 4 8 -0.000000230 0.000001231 0.000000523 5 7 -0.000000131 -0.000001090 0.000002609 6 7 0.000000162 -0.000000057 -0.000001213 7 7 -0.000000473 0.000000194 0.000003380 8 7 -0.000000400 -0.000001223 0.000004652 9 7 -0.000000433 0.000002893 -0.000000026 10 6 -0.000000004 -0.000000063 0.000000096 11 6 0.000000234 -0.000000404 -0.000001473 12 6 0.000000026 -0.000001271 0.000001177 13 6 -0.000000008 0.000000098 0.000000013 14 6 0.000000198 0.000000885 -0.000002525 15 6 0.000000306 -0.000000897 -0.000001491 16 6 0.000000161 -0.000001047 -0.000000326 17 6 -0.000000237 0.000001426 0.000000322 18 6 0.000000273 -0.000000816 -0.000001350 19 6 0.000000162 -0.000000926 -0.000000354 20 6 -0.000000249 0.000001603 0.000000290 21 6 -0.000000166 -0.000001899 0.000003441 22 6 0.000000518 -0.000002225 -0.000001740 23 6 -0.000000041 0.000000422 -0.000000067 24 6 0.000000129 -0.000000033 -0.000001080 25 6 -0.000000586 0.000000054 0.000004573 26 6 0.000000224 -0.000000693 -0.000001271 27 6 -0.000000138 0.000001407 -0.000000602 28 6 0.000000103 0.000000029 -0.000000923 29 6 -0.000000336 0.000002171 -0.000000394 30 6 -0.000000176 0.000001484 -0.000000515 31 6 -0.000000062 0.000002351 -0.000000369 32 1 0.000000408 -0.000001320 -0.000001854 33 1 0.000000022 -0.000001316 0.000001257 34 1 0.000000215 -0.000002339 0.000000820 35 1 0.000000031 0.000001806 -0.000002189 36 1 0.000000154 0.000001208 -0.000002567 37 1 0.000000369 0.000000581 -0.000003618 38 1 -0.000000373 0.000001302 0.000001571 39 1 -0.000000379 0.000002341 0.000000575 40 1 0.000000321 -0.000001847 -0.000000620 41 1 -0.000000412 0.000002641 0.000000507 42 1 0.000000003 -0.000002951 0.000003134 43 1 0.000000634 -0.000003034 -0.000001893 44 1 -0.000000777 0.000000838 0.000005397 45 1 0.000000442 -0.000001791 -0.000001640 46 1 -0.000000190 0.000001928 -0.000000464 47 1 0.000000222 -0.000000456 -0.000001161 48 1 -0.000000428 0.000003293 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005397 RMS 0.000001476 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 0.000000018 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= -3.27D-11 DEPred=-3.18D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.66850245D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. 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 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 -0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 -0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 -0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 -0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79575 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 0.00000 0.00000 -0.00000 -0.00000 3.12174 D9 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 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0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.393780D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785101 2.573010 2 9 0 -3.575943 -1.125958 1.748580 3 9 0 -7.051387 -1.125025 -1.411086 4 8 0 -0.882150 0.266443 -1.285301 5 7 0 -2.115591 2.064143 0.705502 6 7 0 1.549896 -1.023393 0.242605 7 7 0 -1.794346 2.768369 -0.415994 8 7 0 -3.442154 3.817347 0.726065 9 7 0 8.661460 1.011301 -1.651984 10 6 0 -1.571930 -0.220246 -0.149369 11 6 0 -0.893977 -1.578997 0.258526 12 6 0 -1.436425 0.809746 1.008315 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817065 -2.549933 -0.934190 15 6 0 0.478253 -1.405637 0.870540 16 6 0 -3.986880 -0.904013 0.469162 17 6 0 -3.548267 -0.266481 -1.777161 18 6 0 2.663828 -0.995032 1.065033 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886037 -0.481837 -2.108331 21 6 0 -3.098639 2.706279 1.366359 22 6 0 2.423529 -1.376951 2.363745 23 6 0 -5.753536 -0.911336 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620984 3.804831 -0.356633 26 6 0 5.141460 -0.594421 1.261493 27 6 0 4.024929 -0.131259 -0.833889 28 6 0 6.350347 -0.188744 0.714254 29 6 0 5.229256 0.276356 -1.392274 30 6 0 6.403536 0.251198 -0.620689 31 6 0 7.648665 0.670271 -1.189754 32 1 0 -1.535273 -2.019418 1.026504 33 1 0 -0.376973 1.023142 1.163581 34 1 0 -1.864326 0.423981 1.932568 35 1 0 -0.165978 -2.147802 -1.711272 36 1 0 -1.809387 -2.719930 -1.358781 37 1 0 -0.415361 -3.512140 -0.605508 38 1 0 -1.066910 1.224728 -1.353727 39 1 0 -2.850962 0.060756 -2.538579 40 1 0 -6.007417 -1.468687 0.964110 41 1 0 -5.253123 -0.322701 -3.115596 42 1 0 -3.519733 2.338868 2.291389 43 1 0 3.112712 -1.438322 3.192792 44 1 0 -2.623622 4.572577 -1.117850 45 1 0 5.124509 -0.935440 2.290786 46 1 0 3.117012 -0.112189 -1.424317 47 1 0 7.255024 -0.211753 1.311701 48 1 0 5.267188 0.615082 -2.421843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155645 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814867 7 N 6.016601 4.798463 6.617039 2.801326 1.362676 8 N 7.243447 5.049722 6.482362 4.817481 2.198617 9 N 9.385265 12.879663 15.859239 9.579654 11.082014 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743184 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381494 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412843 2.838923 5.066010 15 C 1.767061 4.157605 7.872741 3.048639 4.335278 16 C 5.267596 1.361999 3.602135 3.753326 3.516750 17 C 6.308916 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278464 10.026638 4.437268 5.686005 19 C 6.570210 2.343426 2.353921 4.888326 4.560272 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043799 3.880715 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932496 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624421 25 C 7.160299 5.445782 6.711469 4.050451 2.100845 26 C 4.724800 8.747165 12.493588 6.596296 7.748669 27 C 4.999353 8.088994 11.135776 4.943821 6.700410 28 C 6.102536 10.023943 13.601477 7.517608 8.760575 29 C 6.319481 9.453199 12.360357 6.112351 7.844974 30 C 6.795677 10.348913 13.548198 7.315953 8.810282 31 C 8.223336 11.741042 14.810929 8.540903 10.043683 32 H 2.778626 2.341794 6.096663 3.316048 4.137062 33 H 3.341909 3.897982 7.469360 2.612435 2.077573 34 H 3.490565 2.316419 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967427 2.554003 5.232807 36 H 4.789702 3.913714 5.479509 3.127873 5.219423 37 H 3.803963 4.607046 7.098177 3.867518 5.975321 38 H 5.274527 4.630905 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507537 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238466 6.766758 44 H 8.093214 6.449545 7.221756 4.647962 3.142443 45 H 4.454132 8.719412 12.727617 7.093157 7.995603 46 H 4.932211 7.476004 10.218725 4.019451 6.054146 47 H 6.799630 10.878257 14.591814 8.554922 9.662070 48 H 7.142311 9.930993 12.481863 6.263198 8.147730 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674213 12.650157 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626056 10.444381 1.555467 13 C 4.697323 3.474569 4.468205 11.870335 1.542534 14 C 3.052487 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542696 4.367734 4.759618 12.967197 2.584977 17 C 5.535669 3.760230 4.791143 12.277044 2.560811 18 C 1.384932 6.019297 7.781831 6.883251 4.474003 19 C 6.878147 5.297679 5.323387 14.271504 3.879441 20 C 6.873239 4.794413 5.348045 13.637169 3.858662 21 C 6.064829 2.209483 1.327574 12.259007 3.632192 22 C 2.321093 6.534607 8.004309 7.793690 4.859773 23 C 7.428950 5.449835 5.575274 14.552648 4.346410 24 C 2.463842 6.714887 8.607159 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695096 4.164699 26 C 3.757856 7.888455 9.665858 4.843251 6.870236 27 C 2.842627 6.515093 8.589660 4.844805 5.639265 28 C 4.895245 8.738306 10.580264 3.518583 7.969273 29 C 4.230823 7.516265 9.603089 3.519605 6.931634 30 C 5.091923 8.578072 10.557877 2.596063 8.003278 31 C 6.489618 9.704184 11.686775 1.164350 9.321738 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170652 9.466827 2.167435 34 H 4.075265 3.319155 3.931936 11.134906 2.198860 35 H 2.833047 5.338358 7.228896 9.375879 2.851616 36 H 4.089922 5.568707 7.053261 11.119653 2.787020 37 H 3.282589 6.432908 8.040892 10.195357 3.518846 38 H 3.801316 1.947135 4.085216 9.735281 1.947685 39 H 5.317698 3.599024 5.011924 11.585570 2.724557 40 H 7.604725 6.132479 5.880425 15.105305 4.740463 41 H 7.619026 5.367095 5.931102 14.054798 4.728656 42 H 6.418991 3.239036 2.154567 12.872221 4.037363 43 H 3.364248 7.402621 8.756316 7.762803 5.882144 44 H 7.112240 2.106055 2.154156 11.845719 5.001516 45 H 4.120757 8.301530 9.920940 5.643160 7.162970 46 H 2.462676 5.782366 7.942798 5.661711 4.860385 47 H 5.860905 9.682827 11.445795 3.501050 8.947061 48 H 4.858204 7.650186 9.798799 3.502963 7.255029 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472462 22 C 3.934288 4.638758 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204381 6.558387 24 C 4.961558 5.591965 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196922 6.730851 8.383474 6.644477 4.749359 27 C 5.242610 5.839999 7.099704 5.413405 4.136185 28 C 7.390584 7.856034 9.488036 7.724272 5.998895 29 C 6.607682 7.104832 8.370369 6.689974 5.524623 30 C 7.574717 8.026868 9.489838 7.751239 6.330706 31 C 8.951730 9.348253 10.790286 9.061105 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421965 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098840 7.350341 7.022419 45 H 6.384859 6.909143 8.651803 6.950494 4.881175 46 H 4.590373 5.244182 6.256796 4.654007 3.728595 47 H 8.329751 8.756528 10.470761 8.698835 6.895259 48 H 7.068121 7.532749 8.616784 7.017733 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410593 7.279358 5.656806 5.155039 26 C 9.167892 9.211531 2.517488 10.536943 10.579182 27 C 8.153783 7.632912 2.490905 9.461273 9.008464 28 C 10.364842 10.207632 3.789930 11.727265 11.589185 29 C 9.476043 8.802711 3.773090 10.767136 10.168911 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858174 11.251393 5.718908 13.173080 12.621010 32 H 2.750479 3.871106 4.322418 3.982835 4.839315 33 H 4.150612 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373486 3.036141 5.372132 4.159164 3.877713 37 H 4.551153 4.660705 4.313692 5.515866 5.606082 38 H 4.047306 2.925770 4.969521 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831330 7.131287 4.441386 5.401916 43 H 7.622851 8.392989 2.219315 8.962916 9.643482 44 H 5.862603 4.970528 7.982504 6.447435 5.625538 45 H 9.291755 9.602746 2.749722 10.662280 10.943903 46 H 7.394426 6.676394 2.679860 8.657712 8.040728 47 H 11.294667 11.236332 4.664060 12.665494 12.616454 48 H 9.813427 8.882850 4.639856 11.050957 10.217118 21 22 23 24 25 21 C 0.000000 22 C 6.939876 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829240 2.544865 9.850678 0.000000 25 C 2.098493 7.726475 5.711972 7.948390 0.000000 26 C 8.877210 3.035533 11.155168 1.407115 9.067926 27 C 7.977338 3.786963 9.813490 1.406565 7.738781 28 C 9.904026 4.421827 12.262283 2.431996 9.878270 29 C 9.103209 4.971237 11.050364 2.432367 8.668849 30 C 10.013346 5.234326 12.222433 2.813037 9.702576 31 C 11.233147 6.642328 13.495423 4.244750 10.769645 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878615 6.150667 4.666772 3.883867 34 H 2.655749 4.670650 5.116851 6.078346 4.152483 35 H 6.452473 4.889328 5.753959 4.937972 6.579965 36 H 6.207439 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704292 5.724640 5.156100 5.649566 3.172738 39 H 4.723206 7.343026 3.376873 7.483336 4.339570 40 H 5.104227 8.546827 2.165152 10.016717 6.404864 41 H 5.822752 9.490291 2.146821 9.898795 5.619302 42 H 1.080737 7.009630 5.209697 8.222031 3.157344 43 H 7.687292 1.079842 9.870390 2.952233 8.541916 44 H 3.143247 8.543542 6.314245 8.509139 1.081153 45 H 9.040843 2.737799 11.398052 2.167582 9.458945 46 H 7.373327 4.053388 8.911925 2.150086 7.029053 47 H 10.757148 5.080140 13.251013 3.414197 10.791284 48 H 9.418633 5.912398 11.202696 3.414756 8.755732 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751452 4.969836 6.850358 6.206439 7.053709 34 H 7.111155 6.530306 8.327099 7.835514 8.654855 35 H 6.278473 4.732859 7.223821 5.923416 7.078354 36 H 7.726442 6.404372 8.791225 7.649925 8.764958 37 H 6.548056 5.585579 7.652551 6.843493 7.788472 38 H 6.978004 5.294881 7.828803 6.367308 7.569192 39 H 8.874041 7.086658 9.762544 8.163971 9.453058 40 H 11.187057 10.279567 12.426384 11.612947 12.629385 41 H 11.281848 9.556416 12.219911 10.639971 11.934472 42 H 9.202236 8.531753 10.309930 9.714326 10.550347 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625780 8.149229 10.322737 8.955474 10.020532 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370996 3.258469 0.000000 34 H 10.015316 2.626676 1.778357 0.000000 35 H 8.323592 3.063800 4.285345 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551942 1.775492 37 H 9.102880 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050846 2.617917 3.475170 3.509057 39 H 10.603443 4.332202 4.555523 4.593097 3.573696 40 H 13.989384 4.506359 6.160431 4.656749 6.460749 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816755 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728044 5.461432 5.941634 44 H 10.988769 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947515 7.128826 6.743556 46 H 4.604688 5.593550 4.493787 6.030745 3.873511 47 H 2.681454 8.978770 7.732676 9.162542 8.243660 48 H 2.681888 8.068778 6.699129 8.357985 6.136591 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195155 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314825 4.798239 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381973 4.737902 43 H 6.825423 5.583467 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699605 4.735682 7.230594 45 H 8.036333 6.761513 7.502164 9.376743 11.223378 46 H 5.574407 4.970691 4.392896 6.073566 9.528897 47 H 9.776808 8.567558 8.855652 10.818034 13.326404 48 H 7.894956 7.254268 6.452391 8.137891 11.955062 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685637 0.000000 44 H 5.904999 4.173174 9.360452 0.000000 45 H 11.717494 9.243593 2.261378 10.099038 0.000000 46 H 8.541891 7.991278 4.803784 7.415917 4.302299 47 H 13.269024 11.115792 4.711871 11.241893 2.453859 48 H 10.584786 10.119090 6.354712 8.923399 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375703084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000574 -0.000002637 -0.000001930 2 9 0.000000395 -0.000002361 -0.000000614 3 9 -0.000000074 0.000000567 -0.000000104 4 8 -0.000000220 0.000001276 0.000000496 5 7 -0.000000202 -0.000000990 0.000002635 6 7 0.000000149 -0.000000055 -0.000001214 7 7 -0.000000429 0.000000143 0.000003230 8 7 -0.000000417 -0.000001272 0.000004721 9 7 -0.000000357 0.000002919 -0.000000058 10 6 -0.000000005 -0.000000059 0.000000101 11 6 0.000000237 -0.000000407 -0.000001469 12 6 0.000000041 -0.000001285 0.000001175 13 6 -0.000000028 0.000000102 0.000000023 14 6 0.000000192 0.000000874 -0.000002542 15 6 0.000000320 -0.000000925 -0.000001475 16 6 0.000000178 -0.000001050 -0.000000282 17 6 -0.000000226 0.000001428 0.000000323 18 6 0.000000264 -0.000000786 -0.000001350 19 6 0.000000172 -0.000000925 -0.000000348 20 6 -0.000000257 0.000001604 0.000000279 21 6 -0.000000203 -0.000001912 0.000003456 22 6 0.000000517 -0.000002277 -0.000001716 23 6 -0.000000036 0.000000426 -0.000000066 24 6 0.000000149 -0.000000018 -0.000001082 25 6 -0.000000534 0.000000013 0.000004630 26 6 0.000000275 -0.000000687 -0.000001279 27 6 -0.000000099 0.000001427 -0.000000637 28 6 0.000000114 0.000000068 -0.000001051 29 6 -0.000000195 0.000002181 -0.000000316 30 6 -0.000000111 0.000001514 -0.000000563 31 6 -0.000000385 0.000002239 -0.000000229 32 1 0.000000405 -0.000001322 -0.000001850 33 1 0.000000016 -0.000001311 0.000001257 34 1 0.000000201 -0.000002346 0.000000821 35 1 0.000000024 0.000001806 -0.000002176 36 1 0.000000153 0.000001210 -0.000002566 37 1 0.000000363 0.000000584 -0.000003613 38 1 -0.000000355 0.000001304 0.000001578 39 1 -0.000000380 0.000002332 0.000000578 40 1 0.000000323 -0.000001847 -0.000000620 41 1 -0.000000417 0.000002640 0.000000502 42 1 0.000000003 -0.000002936 0.000003109 43 1 0.000000644 -0.000003037 -0.000001899 44 1 -0.000000774 0.000000837 0.000005389 45 1 0.000000440 -0.000001815 -0.000001643 46 1 -0.000000203 0.000001943 -0.000000462 47 1 0.000000201 -0.000000477 -0.000001170 48 1 -0.000000446 0.000003298 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000022 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 Trust test= 0.00D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-9.35528955D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.410808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785097 2.573018 2 9 0 -3.575945 -1.125948 1.748584 3 9 0 -7.051385 -1.125031 -1.411087 4 8 0 -0.882148 0.266436 -1.285301 5 7 0 -2.115591 2.064145 0.705492 6 7 0 1.549895 -1.023391 0.242610 7 7 0 -1.794346 2.768365 -0.416008 8 7 0 -3.442151 3.817352 0.726046 9 7 0 8.661454 1.011313 -1.651984 10 6 0 -1.571929 -0.220247 -0.149367 11 6 0 -0.893978 -1.578996 0.258535 12 6 0 -1.436426 0.809750 1.008312 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817067 -2.549939 -0.934176 15 6 0 0.478253 -1.405635 0.870548 16 6 0 -3.986881 -0.904010 0.469164 17 6 0 -3.548264 -0.266491 -1.777162 18 6 0 2.663828 -0.995032 1.065037 19 6 0 -5.327198 -1.132321 0.191433 20 6 0 -4.886033 -0.481848 -2.108333 21 6 0 -3.098639 2.706285 1.366346 22 6 0 2.423532 -1.376950 2.363749 23 6 0 -5.753534 -0.911341 -1.112616 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620981 3.804829 -0.356651 26 6 0 5.141470 -0.594470 1.261477 27 6 0 4.024918 -0.131208 -0.833871 28 6 0 6.350356 -0.188789 0.714238 29 6 0 5.229243 0.276409 -1.392257 30 6 0 6.403533 0.251204 -0.620688 31 6 0 7.648661 0.670280 -1.189754 32 1 0 -1.535274 -2.019412 1.026516 33 1 0 -0.376974 1.023147 1.163579 34 1 0 -1.864329 0.423989 1.932566 35 1 0 -0.165979 -2.147814 -1.711260 36 1 0 -1.809389 -2.719936 -1.358766 37 1 0 -0.415365 -3.512145 -0.605488 38 1 0 -1.066907 1.224722 -1.353731 39 1 0 -2.850957 0.060742 -2.538580 40 1 0 -6.007419 -1.468680 0.964112 41 1 0 -5.253118 -0.322718 -3.115600 42 1 0 -3.519734 2.338880 2.291377 43 1 0 3.112716 -1.438318 3.192795 44 1 0 -2.623618 4.572571 -1.117872 45 1 0 5.124527 -0.935533 2.290756 46 1 0 3.116992 -0.112102 -1.424287 47 1 0 7.255040 -0.211837 1.311672 48 1 0 5.267167 0.615175 -2.421813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463827 0.000000 3 F 8.794693 4.697042 0.000000 4 O 4.668649 4.289491 6.325464 0.000000 5 N 5.155652 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759399 3.148492 4.814866 7 N 6.016606 4.798461 6.617037 2.801325 1.362676 8 N 7.243454 5.049722 6.482365 4.817482 2.198617 9 N 9.385264 12.879662 15.859234 9.579647 11.082006 10 C 3.912037 2.904925 5.695174 1.415275 2.498960 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743190 2.978669 6.412849 2.421378 1.458244 13 C 5.064397 2.381494 4.152692 2.433210 2.950441 14 C 3.921300 4.103213 6.412840 2.838925 5.066009 15 C 1.767061 4.157607 7.872741 3.048638 4.335280 16 C 5.267601 1.361998 3.602135 3.753326 3.516748 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278467 10.026637 4.437266 5.686008 19 C 6.570214 2.343426 2.353921 4.888326 4.560270 20 C 7.450217 4.123955 2.364018 4.155528 4.698408 21 C 6.043807 3.880714 6.165819 4.230475 1.347388 22 C 1.724365 6.036154 10.202299 5.190742 5.932503 23 C 7.535930 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657024 11.188020 5.226916 6.624421 25 C 7.160305 5.445781 6.711470 4.050451 2.100844 26 C 4.724800 8.747175 12.493590 6.596302 7.748696 27 C 4.999352 8.088986 11.135768 4.943804 6.700378 28 C 6.102536 10.023951 13.601478 7.517612 8.760597 29 C 6.319481 9.453191 12.360348 6.112335 7.844944 30 C 6.795676 10.348912 13.548194 7.315947 8.810278 31 C 8.223335 11.741041 14.810924 8.540897 10.043677 32 H 2.778626 2.341794 6.096664 3.316048 4.137060 33 H 3.341914 3.897981 7.469360 2.612436 2.077573 34 H 3.490573 2.316417 6.362785 3.368110 2.063723 35 H 4.398457 4.964131 6.967424 2.554005 5.232807 36 H 4.789700 3.913712 5.479505 3.127874 5.219421 37 H 3.803959 4.607045 7.098173 3.867520 5.975320 38 H 5.274529 4.630904 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507870 2.342911 3.883091 40 H 6.964487 2.577775 2.617161 5.859939 5.262515 41 H 8.406664 5.207530 2.604387 4.775194 5.490167 42 H 5.950936 3.507536 6.178955 4.903519 2.135913 43 H 2.456338 6.849928 11.162564 6.238466 6.766766 44 H 8.093219 6.449543 7.221756 4.647962 3.142443 45 H 4.454132 8.719428 12.727623 7.093169 7.995652 46 H 4.932210 7.475988 10.218713 4.019419 6.054085 47 H 6.799630 10.878269 14.591818 8.554931 9.662106 48 H 7.142310 9.930980 12.481851 6.263174 8.147679 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674204 12.650145 0.000000 10 C 3.247225 3.008716 4.535007 10.416176 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586756 2.448054 3.626055 10.444376 1.555466 13 C 4.697322 3.474567 4.468206 11.870331 1.542534 14 C 3.052489 5.432120 7.084475 10.150869 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367731 4.759619 12.967194 2.584977 17 C 5.535666 3.760229 4.791146 12.277038 2.560811 18 C 1.384932 6.019299 7.781834 6.883250 4.474004 19 C 6.878146 5.297676 5.323389 14.271501 3.879441 20 C 6.873237 4.794411 5.348048 13.637163 3.858662 21 C 6.064828 2.209484 1.327574 12.258998 3.632193 22 C 2.321093 6.534614 8.004316 7.793689 4.859776 23 C 7.428949 5.449832 5.575276 14.552643 4.346410 24 C 2.463842 6.714887 8.607158 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695083 4.164699 26 C 3.757855 7.888482 9.665889 4.843251 6.870244 27 C 2.842629 6.515057 8.589621 4.844805 5.639252 28 C 4.895244 8.738328 10.580288 3.518583 7.969278 29 C 4.230824 7.516230 9.603050 3.519604 6.931622 30 C 5.091923 8.578066 10.557869 2.596063 8.003274 31 C 6.489617 9.704175 11.686765 1.164350 9.321734 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957926 2.747694 4.170651 9.466822 2.167435 34 H 4.075265 3.319155 3.931936 11.134903 2.198860 35 H 2.833048 5.338358 7.228898 9.375883 2.851616 36 H 4.089923 5.568705 7.053261 11.119657 2.787020 37 H 3.282593 6.432908 8.040892 10.195365 3.518846 38 H 3.801312 1.947133 4.085216 9.735272 1.947684 39 H 5.317694 3.599023 5.011927 11.585563 2.724557 40 H 7.604725 6.132477 5.880426 15.105303 4.740463 41 H 7.619023 5.367094 5.931106 14.054791 4.728656 42 H 6.418991 3.239036 2.154567 12.872213 4.037364 43 H 3.364248 7.402628 8.756323 7.762800 5.882146 44 H 7.112238 2.106055 2.154156 11.845704 5.001516 45 H 4.120754 8.301580 9.920998 5.643160 7.162985 46 H 2.462679 5.782297 7.942727 5.661711 4.860360 47 H 5.860904 9.682865 11.445839 3.501049 8.947072 48 H 4.858206 7.650127 9.798734 3.502963 7.255010 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837468 4.511115 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480239 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859826 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472464 22 C 3.934288 4.638765 6.242210 4.770084 2.452465 23 C 5.093241 5.108612 2.803935 5.204378 6.558387 24 C 4.961558 5.591966 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631042 6.185483 26 C 6.196920 6.730872 8.383480 6.644465 4.749358 27 C 5.242611 5.839975 7.099693 5.413422 4.136186 28 C 7.390583 7.856050 9.488041 7.724264 5.998894 29 C 6.607683 7.104810 8.370359 6.689989 5.524623 30 C 7.574717 8.026866 9.489834 7.751242 6.330706 31 C 8.951730 9.348249 10.790282 9.061109 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806115 3.775409 39 H 3.787132 3.891318 2.134659 3.677836 4.985585 40 H 5.163069 5.107560 3.433475 5.631373 6.486653 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135834 2.885250 3.971678 6.450515 5.658979 43 H 4.968226 5.524533 7.246712 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350342 7.022419 45 H 6.384855 6.909181 8.651814 6.950471 4.881173 46 H 4.590376 5.244136 6.256777 4.654039 3.728597 47 H 8.329749 8.756555 10.470769 8.698821 6.895258 48 H 7.068123 7.532714 8.616768 7.017758 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349851 6.855404 4.591491 5.043051 22 C 6.701233 7.351367 1.374866 8.053112 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850347 1.474339 9.307501 9.221418 25 C 4.972003 4.410595 7.279359 5.656806 5.155041 26 C 9.167899 9.211534 2.517488 10.536948 10.579184 27 C 8.153774 7.632901 2.490905 9.461265 9.008454 28 C 10.364847 10.207633 3.789930 11.727269 11.589186 29 C 9.476034 8.802700 3.773090 10.767128 10.168901 30 C 10.511089 10.032133 4.287209 11.839921 11.410730 31 C 11.858172 11.251387 5.718907 13.173077 12.621004 32 H 2.750480 3.871107 4.322418 3.982836 4.839315 33 H 4.150611 4.513114 3.650923 5.485966 5.770791 34 H 2.900061 4.132128 4.823944 4.176734 5.126413 35 H 4.571715 3.870861 4.128504 5.593714 5.021157 36 H 3.373483 3.036138 5.372131 4.159160 3.877709 37 H 4.551151 4.660702 4.313693 5.515864 5.606079 38 H 4.047307 2.925772 4.969520 5.108156 4.250592 39 H 3.356723 1.083086 6.671850 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749002 4.831333 7.131291 4.441388 5.401919 43 H 7.622856 8.392991 2.219315 8.962921 9.643484 44 H 5.862602 4.970529 7.982505 6.447434 5.625539 45 H 9.291768 9.602753 2.749721 10.662290 10.943909 46 H 7.394409 6.676376 2.679861 8.657698 8.040712 47 H 11.294677 11.236336 4.664059 12.665502 12.616458 48 H 9.813413 8.882833 4.639856 11.050944 10.217104 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126494 8.897546 0.000000 24 C 7.829240 2.544865 9.850676 0.000000 25 C 2.098493 7.726482 5.711973 7.948388 0.000000 26 C 8.877239 3.035534 11.155171 1.407115 9.067956 27 C 7.977304 3.786962 9.813482 1.406565 7.738740 28 C 9.904050 4.421827 12.262285 2.431996 9.878293 29 C 9.103175 4.971236 11.050355 2.432367 8.668809 30 C 10.013341 5.234325 12.222430 2.813037 9.702568 31 C 11.233139 6.642327 13.495418 4.244750 10.769634 32 H 4.989170 4.227658 4.857718 5.705385 6.083888 33 H 3.206482 3.878622 6.150667 4.666774 3.883867 34 H 2.655749 4.670658 5.116850 6.078349 4.152483 35 H 6.452474 4.889325 5.753956 4.937972 6.579966 36 H 6.207438 5.794684 4.346019 6.429293 6.650976 37 H 7.053862 4.629769 5.959649 5.384820 7.646226 38 H 3.704292 5.724641 5.156101 5.649562 3.172738 39 H 4.723208 7.343026 3.376873 7.483332 4.339573 40 H 5.104227 8.546832 2.165152 10.016718 6.404863 41 H 5.822755 9.490291 2.146821 9.898792 5.619304 42 H 1.080736 7.009638 5.209699 8.222032 3.157343 43 H 7.687300 1.079842 9.870393 2.952232 8.541922 44 H 3.143247 8.543548 6.314246 8.509137 1.081153 45 H 9.040898 2.737801 11.398059 2.167582 9.459001 46 H 7.373263 4.053386 8.911911 2.150086 7.028978 47 H 10.757188 5.080141 13.251018 3.414197 10.791326 48 H 9.418577 5.912396 11.202683 3.414756 8.755665 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159714 8.101349 7.541880 8.419836 33 H 5.751478 4.969808 6.850377 6.206415 7.053707 34 H 7.111177 6.530286 8.327116 7.835495 8.654854 35 H 6.278460 4.732877 7.223811 5.923432 7.078356 36 H 7.726431 6.404386 8.791217 7.649938 8.764960 37 H 6.548038 5.585606 7.652538 6.843519 7.788478 38 H 6.978016 5.294854 7.828812 6.367283 7.569185 39 H 8.874043 7.086645 9.762544 8.163958 9.453051 40 H 11.187064 10.279560 12.426389 11.612940 12.629383 41 H 11.281849 9.556407 12.219910 10.639961 11.934466 42 H 9.202265 8.531722 10.309954 9.714296 10.550343 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625810 8.149186 10.322761 8.955430 10.020522 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370992 3.258468 0.000000 34 H 10.015314 2.626674 1.778357 0.000000 35 H 8.323595 3.063800 4.285348 4.772424 0.000000 36 H 10.048724 2.501089 4.735474 4.551940 1.775492 37 H 9.102887 2.479090 4.868259 4.902486 1.773788 38 H 8.734725 4.050845 2.617916 3.475169 3.509059 39 H 10.603436 4.332202 4.555524 4.593096 3.573693 40 H 13.989382 4.506360 6.160430 4.656747 6.460747 41 H 13.082463 5.818786 6.625670 6.125801 5.584096 42 H 11.816748 4.953046 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728051 5.461441 5.941631 44 H 10.988756 7.016918 4.780255 5.205038 7.180228 45 H 4.589535 6.864841 5.947560 7.128865 6.743532 46 H 4.604688 5.593554 4.493733 6.030706 3.873549 47 H 2.681454 8.978768 7.732707 9.162569 8.243643 48 H 2.681888 8.068781 6.699090 8.357955 6.136618 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958312 6.157147 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798241 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381976 4.737903 43 H 6.825422 5.583464 6.725468 8.406024 9.388547 44 H 7.341775 8.396521 3.699605 4.735684 7.230593 45 H 8.036312 6.761477 7.502189 9.376748 11.223389 46 H 5.574435 4.970741 4.392845 6.073545 9.528884 47 H 9.776793 8.567535 8.855669 10.818037 13.326413 48 H 7.894979 7.254307 6.452351 8.137873 11.955050 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685646 0.000000 44 H 5.905001 4.173174 9.360458 0.000000 45 H 11.717498 9.243648 2.261383 10.099095 0.000000 46 H 8.541876 7.991220 4.803781 7.415839 4.302299 47 H 13.269026 11.115833 4.711872 11.241937 2.453860 48 H 10.584771 10.119039 6.354709 8.923326 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376577323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1462 410. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000635 -0.000002819 -0.000001932 2 9 0.000000391 -0.000002369 -0.000000618 3 9 -0.000000047 0.000000573 -0.000000103 4 8 -0.000000253 0.000001216 0.000000552 5 7 -0.000000294 -0.000001123 0.000002650 6 7 0.000000220 -0.000000143 -0.000001245 7 7 -0.000000347 0.000000375 0.000003513 8 7 -0.000000409 -0.000001318 0.000004764 9 7 -0.000000455 0.000002883 -0.000000030 10 6 -0.000000015 -0.000000077 -0.000000014 11 6 0.000000239 -0.000000443 -0.000001479 12 6 -0.000000013 -0.000001369 0.000001185 13 6 -0.000000015 0.000000082 0.000000137 14 6 0.000000191 0.000000916 -0.000002474 15 6 0.000000221 -0.000000745 -0.000001454 16 6 0.000000212 -0.000001025 -0.000000347 17 6 -0.000000183 0.000001432 0.000000344 18 6 0.000000317 -0.000000830 -0.000001409 19 6 0.000000191 -0.000000929 -0.000000352 20 6 -0.000000219 0.000001626 0.000000240 21 6 -0.000000133 -0.000001811 0.000003508 22 6 0.000000495 -0.000002112 -0.000001761 23 6 -0.000000134 0.000000391 -0.000000005 24 6 0.000000143 -0.000000046 -0.000001051 25 6 -0.000000624 0.000000009 0.000004337 26 6 0.000000089 -0.000000706 -0.000001294 27 6 -0.000000142 0.000001365 -0.000000490 28 6 0.000000118 0.000000012 -0.000000843 29 6 -0.000000428 0.000002176 -0.000000489 30 6 -0.000000235 0.000001464 -0.000000500 31 6 0.000000114 0.000002408 -0.000000415 32 1 0.000000387 -0.000001321 -0.000001856 33 1 0.000000042 -0.000001321 0.000001243 34 1 0.000000223 -0.000002316 0.000000832 35 1 0.000000040 0.000001796 -0.000002208 36 1 0.000000171 0.000001201 -0.000002567 37 1 0.000000384 0.000000579 -0.000003632 38 1 -0.000000391 0.000001292 0.000001541 39 1 -0.000000394 0.000002354 0.000000548 40 1 0.000000316 -0.000001844 -0.000000629 41 1 -0.000000406 0.000002646 0.000000494 42 1 0.000000055 -0.000002944 0.000003075 43 1 0.000000613 -0.000003038 -0.000001861 44 1 -0.000000780 0.000000854 0.000005398 45 1 0.000000462 -0.000001761 -0.000001648 46 1 -0.000000188 0.000001916 -0.000000482 47 1 0.000000241 -0.000000437 -0.000001158 48 1 -0.000000405 0.000003282 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005398 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000050 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= 4.18D-11 DEPred=-6.41D-12 R=-6.53D+00 Trust test=-6.53D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.93250395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14140 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00001 0.00001 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.141425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785102 2.573003 2 9 0 -3.575938 -1.125964 1.748578 3 9 0 -7.051389 -1.125022 -1.411080 4 8 0 -0.882154 0.266451 -1.285303 5 7 0 -2.115592 2.064142 0.705510 6 7 0 1.549898 -1.023393 0.242599 7 7 0 -1.794349 2.768374 -0.415983 8 7 0 -3.442161 3.817341 0.726080 9 7 0 8.661468 1.011286 -1.651981 10 6 0 -1.571930 -0.220244 -0.149372 11 6 0 -0.893976 -1.578995 0.258517 12 6 0 -1.436424 0.809744 1.008316 13 6 0 -3.058005 -0.467615 -0.480734 14 6 0 -0.817062 -2.549925 -0.934205 15 6 0 0.478253 -1.405637 0.870533 16 6 0 -3.986879 -0.904015 0.469161 17 6 0 -3.548271 -0.266474 -1.777159 18 6 0 2.663827 -0.995031 1.065030 19 6 0 -5.327196 -1.132325 0.191433 20 6 0 -4.886042 -0.481829 -2.108328 21 6 0 -3.098641 2.706272 1.366370 22 6 0 2.423526 -1.376949 2.363741 23 6 0 -5.753538 -0.911333 -1.112611 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620992 3.804832 -0.356619 26 6 0 5.141453 -0.594384 1.261506 27 6 0 4.024940 -0.131299 -0.833902 28 6 0 6.350342 -0.188710 0.714268 29 6 0 5.229269 0.276312 -1.392287 30 6 0 6.403541 0.251191 -0.620688 31 6 0 7.648673 0.670260 -1.189752 32 1 0 -1.535272 -2.019421 1.026492 33 1 0 -0.376971 1.023141 1.163579 34 1 0 -1.864321 0.423976 1.932569 35 1 0 -0.165976 -2.147790 -1.711285 36 1 0 -1.809383 -2.719922 -1.358797 37 1 0 -0.415355 -3.512133 -0.605527 38 1 0 -1.066916 1.224736 -1.353727 39 1 0 -2.850969 0.060768 -2.538578 40 1 0 -6.007414 -1.468693 0.964112 41 1 0 -5.253130 -0.322689 -3.115591 42 1 0 -3.519733 2.338855 2.291399 43 1 0 3.112707 -1.438323 3.192790 44 1 0 -2.623633 4.572581 -1.117832 45 1 0 5.124494 -0.935367 2.290811 46 1 0 3.117030 -0.112257 -1.424341 47 1 0 7.255012 -0.211690 1.311727 48 1 0 5.267209 0.615007 -2.421866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463812 0.000000 3 F 8.794683 4.697042 0.000000 4 O 4.668648 4.289490 6.325463 0.000000 5 N 5.155639 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759402 3.148501 4.814870 7 N 6.016596 4.798463 6.617040 2.801328 1.362676 8 N 7.243440 5.049719 6.482356 4.817481 2.198617 9 N 9.385266 12.879664 15.859248 9.579664 11.082026 10 C 3.912031 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743178 2.978670 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950442 14 C 3.921305 4.103216 6.412846 2.838922 5.066010 15 C 1.767061 4.157601 7.872739 3.048641 4.335277 16 C 5.267589 1.361999 3.602135 3.753325 3.516750 17 C 6.308913 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278459 10.026637 4.437272 5.686004 19 C 6.570202 2.343426 2.353921 4.888325 4.560271 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043791 3.880712 6.165814 4.230475 1.347388 22 C 1.724365 6.036140 10.202292 5.190743 5.932489 23 C 7.535921 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657018 11.188024 5.226926 6.624422 25 C 7.160294 5.445780 6.711466 4.050451 2.100845 26 C 4.724799 8.747154 12.493586 6.596295 7.748651 27 C 4.999353 8.088999 11.135785 4.943839 6.700439 28 C 6.102536 10.023934 13.601477 7.517609 8.760562 29 C 6.319482 9.453204 12.360367 6.112367 7.845003 30 C 6.795677 10.348911 13.548204 7.315962 8.810290 31 C 8.223337 11.741042 14.810937 8.540913 10.043694 32 H 2.778626 2.341792 6.096659 3.316047 4.137062 33 H 3.341905 3.897982 7.469359 2.612434 2.077573 34 H 3.490555 2.316419 6.362787 3.368110 2.063723 35 H 4.398462 4.964133 6.967431 2.554002 5.232807 36 H 4.789703 3.913718 5.479513 3.127871 5.219424 37 H 3.803967 4.607048 7.098180 3.867517 5.975321 38 H 5.274527 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964473 2.577775 2.617161 5.859939 5.262516 41 H 8.406659 5.207530 2.604387 4.775194 5.490166 42 H 5.950917 3.507533 6.178948 4.903518 2.135913 43 H 2.456337 6.849911 11.162555 6.238468 6.766751 44 H 8.093210 6.449543 7.221752 4.647963 3.142443 45 H 4.454132 8.719395 12.727611 7.093150 7.995566 46 H 4.932212 7.476016 10.218738 4.019480 6.054197 47 H 6.799630 10.878244 14.591812 8.554919 9.662045 48 H 7.142312 9.931003 12.481878 6.263221 8.147774 6 7 8 9 10 6 N 0.000000 7 N 5.098550 0.000000 8 N 6.970445 2.262725 0.000000 9 N 7.635692 10.674229 12.650176 0.000000 10 C 3.247230 3.008718 4.535005 10.416187 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586757 2.448054 3.626056 10.444387 1.555467 13 C 4.697325 3.474571 4.468201 11.870342 1.542534 14 C 3.052485 5.432122 7.084474 10.150860 2.571615 15 C 1.299551 4.923638 6.532229 8.897730 2.578491 16 C 5.542696 4.367734 4.759614 12.967201 2.584976 17 C 5.535673 3.760232 4.791139 12.277055 2.560810 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878147 5.297680 5.323382 14.271509 3.879441 20 C 6.873243 4.794415 5.348039 13.637180 3.858661 21 C 6.064831 2.209483 1.327574 12.259021 3.632191 22 C 2.321093 6.534603 8.004303 7.793691 4.859771 23 C 7.428952 5.449836 5.575268 14.552656 4.346410 24 C 2.463842 6.714892 8.607163 5.409100 5.579329 25 C 6.408364 1.327067 1.358938 11.695117 4.164698 26 C 3.757857 7.888438 9.665838 4.843252 6.870231 27 C 2.842626 6.515128 8.589697 4.844806 5.639278 28 C 4.895246 8.738295 10.580250 3.518584 7.969270 29 C 4.230822 7.516300 9.603128 3.519605 6.931646 30 C 5.091923 8.578084 10.557891 2.596064 8.003282 31 C 6.489618 9.704198 11.686792 1.164350 9.321744 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957926 2.747692 4.170653 9.466832 2.167434 34 H 4.075263 3.319155 3.931936 11.134908 2.198861 35 H 2.833047 5.338359 7.228895 9.375876 2.851616 36 H 4.089920 5.568709 7.053261 11.119649 2.787021 37 H 3.282585 6.432909 8.040891 10.195347 3.518847 38 H 3.801322 1.947137 4.085216 9.735295 1.947685 39 H 5.317704 3.599026 5.011920 11.585583 2.724557 40 H 7.604724 6.132480 5.880420 15.105308 4.740463 41 H 7.619030 5.367096 5.931096 14.054810 4.728656 42 H 6.418991 3.239035 2.154567 12.872232 4.037361 43 H 3.364248 7.402617 8.756309 7.762805 5.882141 44 H 7.112247 2.106055 2.154156 11.845744 5.001516 45 H 4.120759 8.301495 9.920896 5.643160 7.162959 46 H 2.462673 5.782427 7.942861 5.661711 4.860407 47 H 5.860906 9.682804 11.445766 3.501050 8.947055 48 H 4.858203 7.650240 9.798859 3.502963 7.255047 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172698 3.119692 1.398411 3.837472 4.511112 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480233 5.950371 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859831 5.851420 20 C 4.768890 4.825090 2.447648 4.712980 6.205054 21 C 4.944836 2.547153 3.672465 6.174614 5.472460 22 C 3.934287 4.638752 6.242204 4.770088 2.452464 23 C 5.093241 5.108612 2.803936 5.204384 6.558386 24 C 4.961558 5.591965 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185483 26 C 6.196923 6.730835 8.383470 6.644486 4.749360 27 C 5.242609 5.840019 7.099715 5.413391 4.136185 28 C 7.390585 7.856023 9.488035 7.724278 5.998896 29 C 6.607681 7.104851 8.370380 6.689961 5.524622 30 C 7.574717 8.026872 9.489843 7.751235 6.330707 31 C 8.951730 9.348258 10.790292 9.061101 7.743967 32 H 1.093170 2.830950 2.645477 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591572 34 H 2.784944 1.089108 2.836168 4.261365 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426520 2.755105 3.806112 3.775412 39 H 3.787134 3.891318 2.134660 3.677840 4.985589 40 H 5.163068 5.107561 3.433475 5.631378 6.486649 41 H 5.653772 5.732038 3.432499 5.421967 7.064752 42 H 5.135831 2.885249 3.971674 6.450514 5.658973 43 H 4.968225 5.524520 7.246705 5.806103 3.512021 44 H 6.536661 4.482066 5.098838 7.350341 7.022420 45 H 6.384861 6.909113 8.651794 6.950511 4.881177 46 H 4.590370 5.244220 6.256814 4.653981 3.728594 47 H 8.329753 8.756508 10.470756 8.698846 6.895260 48 H 7.068119 7.532780 8.616801 7.017713 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824672 4.349846 6.855399 4.591488 5.043046 22 C 6.701223 7.351365 1.374866 8.053102 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850355 1.474339 9.307501 9.221425 25 C 4.972001 4.410591 7.279360 5.656803 5.155036 26 C 9.167885 9.211531 2.517488 10.536937 10.579182 27 C 8.153791 7.632924 2.490904 9.461280 9.008476 28 C 10.364838 10.207634 3.789930 11.727261 11.589188 29 C 9.476051 8.802724 3.773090 10.767144 10.168923 30 C 10.511094 10.032146 4.287210 11.839926 11.410743 31 C 11.858178 11.251403 5.718908 13.173084 12.621020 32 H 2.750477 3.871104 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650916 5.485966 5.770790 34 H 2.900064 4.132129 4.823933 4.176737 5.126414 35 H 4.571720 3.870867 4.128506 5.593720 5.021164 36 H 3.373490 3.036143 5.372132 4.159169 3.877716 37 H 4.551156 4.660707 4.313691 5.515869 5.606085 38 H 4.047306 2.925769 4.969526 5.108155 4.250589 39 H 3.356723 1.083086 6.671857 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168203 8.978188 3.405497 1.083817 42 H 3.748998 4.831327 7.131283 4.441382 5.401912 43 H 7.622844 8.392988 2.219316 8.962909 9.643480 44 H 5.862601 4.970525 7.982508 6.447432 5.625534 45 H 9.291743 9.602741 2.749723 10.662270 10.943899 46 H 7.394440 6.676413 2.679860 8.657726 8.040744 47 H 11.294659 11.236331 4.664060 12.665488 12.616454 48 H 9.813440 8.882868 4.639856 11.050970 10.217136 21 22 23 24 25 21 C 0.000000 22 C 6.939868 0.000000 23 C 5.126489 8.897539 0.000000 24 C 7.829241 2.544865 9.850680 0.000000 25 C 2.098493 7.726472 5.711969 7.948396 0.000000 26 C 8.877188 3.035532 11.155166 1.407115 9.067909 27 C 7.977369 3.786964 9.813500 1.406565 7.738820 28 C 9.904011 4.421827 12.262283 2.431996 9.878259 29 C 9.103240 4.971238 11.050375 2.432367 8.668890 30 C 10.013355 5.234326 12.222439 2.813037 9.702592 31 C 11.233159 6.642329 13.495430 4.244751 10.769664 32 H 4.989170 4.227658 4.857714 5.705385 6.083889 33 H 3.206484 3.878609 6.150667 4.666771 3.883868 34 H 2.655749 4.670639 5.116853 6.078342 4.152483 35 H 6.452472 4.889331 5.753963 4.937972 6.579964 36 H 6.207439 5.794686 4.346028 6.429292 6.650976 37 H 7.053862 4.629775 5.959655 5.384814 7.646225 38 H 3.704293 5.724641 5.156099 5.649573 3.172739 39 H 4.723204 7.343028 3.376873 7.483343 4.339568 40 H 5.104224 8.546820 2.165152 10.016715 6.404861 41 H 5.822749 9.490290 2.146821 9.898801 5.619298 42 H 1.080736 7.009619 5.209693 8.222030 3.157344 43 H 7.687283 1.079842 9.870385 2.952234 8.541912 44 H 3.143247 8.543540 6.314242 8.509148 1.081153 45 H 9.040800 2.737798 11.398045 2.167582 9.458906 46 H 7.373380 4.053389 8.911940 2.150086 7.029118 47 H 10.757119 5.080139 13.251011 3.414197 10.791259 48 H 9.418683 5.912399 11.202711 3.414756 8.755795 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459620 1.431714 32 H 6.831151 6.159711 8.101351 7.541876 8.419835 33 H 5.751433 4.969858 6.850343 6.206459 7.053712 34 H 7.111136 6.530321 8.327084 7.835527 8.654855 35 H 6.278484 4.732844 7.223828 5.923403 7.078352 36 H 7.726450 6.404359 8.791231 7.649913 8.764955 37 H 6.548068 5.585555 7.652559 6.843471 7.788465 38 H 6.977999 5.294907 7.828802 6.367334 7.569204 39 H 8.874044 7.086673 9.762549 8.163987 9.453069 40 H 11.187050 10.279573 12.426379 11.612954 12.629386 41 H 11.281851 9.556429 12.219916 10.639985 11.934482 42 H 9.202212 8.531780 10.309913 9.714353 10.550353 43 H 2.925389 4.330673 4.264608 5.333173 5.312876 44 H 9.625764 8.149272 10.322728 8.955520 10.020551 45 H 1.084447 3.408720 2.132061 3.878705 3.394217 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371000 3.258472 0.000000 34 H 10.015318 2.626678 1.778357 0.000000 35 H 8.323589 3.063800 4.285343 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551945 1.775492 37 H 9.102872 2.479091 4.868256 4.902488 1.773788 38 H 8.734747 4.050846 2.617917 3.475170 3.509055 39 H 10.603456 4.332201 4.555523 4.593098 3.573699 40 H 13.989387 4.506356 6.160431 4.656750 6.460752 41 H 13.082482 5.818782 6.625668 6.125803 5.584103 42 H 11.816764 4.953044 3.588877 2.556543 6.884704 43 H 6.650397 5.160836 4.728039 5.461421 5.941637 44 H 10.988792 7.016919 4.780256 5.205038 7.180226 45 H 4.589535 6.864849 5.947480 7.128792 6.743575 46 H 4.604688 5.593547 4.493829 6.030775 3.873481 47 H 2.681455 8.978771 7.732653 9.162518 8.243673 48 H 2.681888 8.068775 6.699161 8.358010 6.136569 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195156 4.736509 2.437527 0.000000 40 H 4.958320 6.157153 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381971 4.737898 43 H 6.825424 5.583469 6.725469 8.406026 9.388532 44 H 7.341776 8.396520 3.699606 4.735679 7.230592 45 H 8.036350 6.761540 7.502149 9.376741 11.223365 46 H 5.574384 4.970649 4.392941 6.073587 9.528908 47 H 9.776819 8.567574 8.855644 10.818037 13.326396 48 H 7.894937 7.254234 6.452428 8.137912 11.955074 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536961 7.685625 0.000000 44 H 5.904995 4.173174 9.360450 0.000000 45 H 11.717493 9.243548 2.261375 10.099000 0.000000 46 H 8.541908 7.991326 4.803787 7.415987 4.302299 47 H 13.269027 11.115762 4.711870 11.241869 2.453859 48 H 10.584804 10.119134 6.354715 8.923469 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375153858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2627. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2627. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2570 2090. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000535 -0.000002434 -0.000001919 2 9 0.000000361 -0.000002371 -0.000000576 3 9 -0.000000090 0.000000568 -0.000000099 4 8 -0.000000180 0.000001305 0.000000447 5 7 0.000000066 -0.000000959 0.000002561 6 7 0.000000074 0.000000084 -0.000001168 7 7 -0.000000657 -0.000000134 0.000003083 8 7 -0.000000439 -0.000001073 0.000004549 9 7 -0.000000362 0.000002925 -0.000000035 10 6 0.000000023 -0.000000033 0.000000304 11 6 0.000000208 -0.000000342 -0.000001445 12 6 0.000000097 -0.000001118 0.000001172 13 6 -0.000000026 0.000000120 -0.000000182 14 6 0.000000199 0.000000812 -0.000002614 15 6 0.000000430 -0.000001158 -0.000001547 16 6 0.000000110 -0.000001100 -0.000000190 17 6 -0.000000319 0.000001421 0.000000272 18 6 0.000000203 -0.000000777 -0.000001228 19 6 0.000000120 -0.000000917 -0.000000370 20 6 -0.000000297 0.000001571 0.000000360 21 6 -0.000000198 -0.000002084 0.000003321 22 6 0.000000545 -0.000002443 -0.000001696 23 6 0.000000110 0.000000474 -0.000000159 24 6 0.000000128 -0.000000000 -0.000001139 25 6 -0.000000446 0.000000066 0.000004959 26 6 0.000000467 -0.000000665 -0.000001261 27 6 -0.000000089 0.000001488 -0.000000783 28 6 0.000000094 0.000000084 -0.000001137 29 6 -0.000000089 0.000002171 -0.000000189 30 6 -0.000000092 0.000001516 -0.000000553 31 6 -0.000000533 0.000002189 -0.000000211 32 1 0.000000444 -0.000001317 -0.000001854 33 1 -0.000000023 -0.000001311 0.000001272 34 1 0.000000195 -0.000002379 0.000000797 35 1 0.000000021 0.000001828 -0.000002161 36 1 0.000000126 0.000001221 -0.000002569 37 1 0.000000341 0.000000588 -0.000003596 38 1 -0.000000329 0.000001317 0.000001618 39 1 -0.000000360 0.000002316 0.000000620 40 1 0.000000330 -0.000001852 -0.000000606 41 1 -0.000000426 0.000002634 0.000000525 42 1 -0.000000092 -0.000002952 0.000003220 43 1 0.000000669 -0.000003028 -0.000001953 44 1 -0.000000775 0.000000825 0.000005388 45 1 0.000000415 -0.000001841 -0.000001620 46 1 -0.000000200 0.000001945 -0.000000447 47 1 0.000000176 -0.000000481 -0.000001179 48 1 -0.000000465 0.000003301 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005388 RMS 0.000001480 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 0.000000068 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= -3.09D-11 DEPred=-2.14D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-7.09633076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.46944 0.53056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 -0.00000 0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 -0.00000 0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 -0.00000 0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 -0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 -0.00000 0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 -0.00000 0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 -0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 -0.00000 0.00000 0.00000 1.90979 A14 1.92837 -0.00000 -0.00000 0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 -0.00000 0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 -0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 -0.00000 0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 -0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 0.00000 -0.00000 1.91817 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 -0.00000 0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 -0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 -0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 -0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 -0.00000 0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 -0.00000 0.00000 -0.00000 2.04650 A49 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 -0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 -0.00000 0.00000 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2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 -0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 -0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 -0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 -0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 -0.00000 -0.00000 -0.00000 3.11306 D3 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 -0.00000 0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 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3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 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 0.000026 0.000004 NO Predicted change in Energy=-2.131907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785101 2.573011 2 9 0 -3.575943 -1.125956 1.748581 3 9 0 -7.051387 -1.125026 -1.411086 4 8 0 -0.882150 0.266442 -1.285301 5 7 0 -2.115591 2.064143 0.705500 6 7 0 1.549896 -1.023392 0.242606 7 7 0 -1.794346 2.768368 -0.415996 8 7 0 -3.442153 3.817348 0.726062 9 7 0 8.661459 1.011303 -1.651983 10 6 0 -1.571930 -0.220246 -0.149369 11 6 0 -0.893977 -1.578997 0.258528 12 6 0 -1.436425 0.809746 1.008314 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817066 -2.549934 -0.934188 15 6 0 0.478253 -1.405637 0.870541 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548266 -0.266483 -1.777161 18 6 0 2.663828 -0.995032 1.065034 19 6 0 -5.327197 -1.132322 0.191432 20 6 0 -4.886036 -0.481839 -2.108331 21 6 0 -3.098639 2.706280 1.366357 22 6 0 2.423530 -1.376951 2.363745 23 6 0 -5.753536 -0.911337 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620983 3.804830 -0.356636 26 6 0 5.141462 -0.594429 1.261490 27 6 0 4.024927 -0.131251 -0.833886 28 6 0 6.350349 -0.188751 0.714252 29 6 0 5.229254 0.276365 -1.392271 30 6 0 6.403536 0.251200 -0.620689 31 6 0 7.648665 0.670273 -1.189754 32 1 0 -1.535273 -2.019417 1.026506 33 1 0 -0.376973 1.023143 1.163580 34 1 0 -1.864326 0.423983 1.932568 35 1 0 -0.165979 -2.147804 -1.711270 36 1 0 -1.809388 -2.719930 -1.358779 37 1 0 -0.415362 -3.512141 -0.605505 38 1 0 -1.066910 1.224727 -1.353728 39 1 0 -2.850961 0.060754 -2.538579 40 1 0 -6.007418 -1.468686 0.964111 41 1 0 -5.253123 -0.322704 -3.115597 42 1 0 -3.519733 2.338870 2.291387 43 1 0 3.112713 -1.438322 3.192792 44 1 0 -2.623622 4.572576 -1.117853 45 1 0 5.124512 -0.935455 2.290781 46 1 0 3.117009 -0.112175 -1.424312 47 1 0 7.255027 -0.211766 1.311697 48 1 0 5.267185 0.615097 -2.421838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155647 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814867 7 N 6.016602 4.798462 6.617038 2.801326 1.362676 8 N 7.243449 5.049722 6.482362 4.817482 2.198617 9 N 9.385265 12.879663 15.859239 9.579653 11.082013 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743186 2.978670 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043801 3.880714 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190741 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226919 6.624421 25 C 7.160301 5.445782 6.711469 4.050451 2.100844 26 C 4.724799 8.747167 12.493588 6.596297 7.748674 27 C 4.999352 8.088993 11.135775 4.943818 6.700405 28 C 6.102536 10.023944 13.601477 7.517609 8.760579 29 C 6.319481 9.453198 12.360355 6.112348 7.844970 30 C 6.795677 10.348912 13.548198 7.315952 8.810282 31 C 8.223336 11.741042 14.810929 8.540902 10.043682 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341910 3.897982 7.469359 2.612435 2.077573 34 H 3.490567 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789701 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274528 4.630905 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950929 3.507537 6.178953 4.903519 2.135913 43 H 2.456337 6.849922 11.162561 6.238467 6.766760 44 H 8.093215 6.449544 7.221755 4.647962 3.142443 45 H 4.454132 8.719414 12.727618 7.093159 7.995611 46 H 4.932211 7.476002 10.218723 4.019446 6.054136 47 H 6.799630 10.878259 14.591814 8.554924 9.662076 48 H 7.142311 9.930991 12.481861 6.263194 8.147722 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674212 12.650155 0.000000 10 C 3.247227 3.008717 4.535006 10.416180 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586756 2.448054 3.626056 10.444380 1.555467 13 C 4.697323 3.474569 4.468205 11.870335 1.542534 14 C 3.052488 5.432121 7.084475 10.150866 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759618 12.967196 2.584977 17 C 5.535669 3.760230 4.791144 12.277044 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474003 19 C 6.878147 5.297678 5.323388 14.271504 3.879441 20 C 6.873239 4.794413 5.348045 13.637168 3.858662 21 C 6.064829 2.209483 1.327574 12.259006 3.632192 22 C 2.321093 6.534609 8.004310 7.793690 4.859774 23 C 7.428950 5.449834 5.575274 14.552647 4.346410 24 C 2.463842 6.714888 8.607159 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695094 4.164699 26 C 3.757856 7.888460 9.665863 4.843252 6.870237 27 C 2.842627 6.515087 8.589654 4.844805 5.639263 28 C 4.895245 8.738310 10.580268 3.518584 7.969274 29 C 4.230823 7.516259 9.603083 3.519605 6.931632 30 C 5.091923 8.578071 10.557876 2.596063 8.003277 31 C 6.489618 9.704183 11.686774 1.164350 9.321737 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466826 2.167435 34 H 4.075265 3.319155 3.931936 11.134905 2.198860 35 H 2.833048 5.338358 7.228897 9.375880 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282590 6.432908 8.040892 10.195359 3.518846 38 H 3.801315 1.947134 4.085216 9.735280 1.947685 39 H 5.317698 3.599023 5.011924 11.585570 2.724557 40 H 7.604725 6.132478 5.880425 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054797 4.728656 42 H 6.418991 3.239036 2.154567 12.872220 4.037363 43 H 3.364248 7.402623 8.756317 7.762803 5.882144 44 H 7.112240 2.106055 2.154156 11.845717 5.001516 45 H 4.120756 8.301539 9.920949 5.643160 7.162973 46 H 2.462676 5.782356 7.942787 5.661711 4.860381 47 H 5.860905 9.682834 11.445802 3.501050 8.947063 48 H 4.858204 7.650177 9.798789 3.502963 7.255026 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196921 6.730855 8.383475 6.644475 4.749359 27 C 5.242610 5.839996 7.099702 5.413408 4.136185 28 C 7.390584 7.856037 9.488037 7.724271 5.998895 29 C 6.607682 7.104828 8.370367 6.689977 5.524623 30 C 7.574717 8.026868 9.489837 7.751240 6.330706 31 C 8.951730 9.348252 10.790285 9.061106 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384858 6.909149 8.651805 6.950490 4.881175 46 H 4.590373 5.244175 6.256793 4.654012 3.728596 47 H 8.329751 8.756532 10.470762 8.698833 6.895259 48 H 7.068121 7.532744 8.616782 7.017737 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043050 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410594 7.279358 5.656806 5.155039 26 C 9.167893 9.211532 2.517488 10.536944 10.579182 27 C 8.153782 7.632910 2.490905 9.461271 9.008463 28 C 10.364843 10.207632 3.789930 11.727265 11.589186 29 C 9.476041 8.802709 3.773090 10.767134 10.168909 30 C 10.511091 10.032138 4.287210 11.839923 11.410734 31 C 11.858174 11.251392 5.718908 13.173080 12.621010 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925771 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441387 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862603 4.970528 7.982504 6.447435 5.625538 45 H 9.291757 9.602747 2.749722 10.662282 10.943904 46 H 7.394423 6.676392 2.679860 8.657710 8.040725 47 H 11.294669 11.236333 4.664060 12.665495 12.616455 48 H 9.813425 8.882847 4.639856 11.050955 10.217116 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829240 2.544865 9.850677 0.000000 25 C 2.098493 7.726477 5.711972 7.948390 0.000000 26 C 8.877214 3.035533 11.155168 1.407115 9.067931 27 C 7.977333 3.786963 9.813489 1.406565 7.738774 28 C 9.904030 4.421827 12.262283 2.431996 9.878274 29 C 9.103203 4.971237 11.050363 2.432367 8.668843 30 C 10.013345 5.234326 12.222433 2.813037 9.702575 31 C 11.233146 6.642328 13.495423 4.244750 10.769643 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666772 3.883867 34 H 2.655749 4.670652 5.116851 6.078346 4.152483 35 H 6.452474 4.889327 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429293 6.650976 37 H 7.053862 4.629772 5.959652 5.384818 7.646226 38 H 3.704292 5.724640 5.156100 5.649565 3.172738 39 H 4.723206 7.343026 3.376873 7.483335 4.339571 40 H 5.104227 8.546828 2.165152 10.016717 6.404864 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009631 5.209698 8.222031 3.157344 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543544 6.314245 8.509139 1.081153 45 H 9.040851 2.737799 11.398053 2.167582 9.458954 46 H 7.373316 4.053388 8.911923 2.150086 7.029041 47 H 10.757154 5.080140 13.251014 3.414197 10.791291 48 H 9.418624 5.912398 11.202694 3.414756 8.755722 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751456 4.969831 6.850361 6.206435 7.053709 34 H 7.111158 6.530303 8.327102 7.835511 8.654855 35 H 6.278471 4.732862 7.223819 5.923419 7.078355 36 H 7.726440 6.404374 8.791224 7.649927 8.764959 37 H 6.548053 5.585583 7.652549 6.843498 7.788473 38 H 6.978006 5.294876 7.828805 6.367304 7.569191 39 H 8.874042 7.086656 9.762544 8.163969 9.453057 40 H 11.187058 10.279565 12.426385 11.612946 12.629384 41 H 11.281849 9.556415 12.219911 10.639970 11.934472 42 H 9.202240 8.531748 10.309934 9.714321 10.550346 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625785 8.149222 10.322741 8.955467 10.020531 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370995 3.258469 0.000000 34 H 10.015316 2.626676 1.778357 0.000000 35 H 8.323593 3.063800 4.285346 4.772424 0.000000 36 H 10.048722 2.501088 4.735473 4.551941 1.775492 37 H 9.102882 2.479090 4.868258 4.902487 1.773788 38 H 8.734732 4.050846 2.617917 3.475170 3.509057 39 H 10.603443 4.332202 4.555523 4.593097 3.573696 40 H 13.989384 4.506359 6.160430 4.656749 6.460749 41 H 13.082469 5.818785 6.625669 6.125801 5.584099 42 H 11.816754 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728046 5.461434 5.941634 44 H 10.988768 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864845 5.947522 7.128832 6.743552 46 H 4.604688 5.593551 4.493778 6.030738 3.873517 47 H 2.681454 8.978770 7.732681 9.162546 8.243658 48 H 2.681888 8.068778 6.699123 8.357980 6.136595 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583466 6.725468 8.406025 9.388542 44 H 7.341776 8.396520 3.699605 4.735682 7.230594 45 H 8.036330 6.761507 7.502169 9.376744 11.223379 46 H 5.574411 4.970699 4.392888 6.073563 9.528895 47 H 9.776806 8.567554 8.855655 10.818035 13.326406 48 H 7.894960 7.254275 6.452385 8.137889 11.955060 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685639 0.000000 44 H 5.904999 4.173174 9.360454 0.000000 45 H 11.717495 9.243601 2.261379 10.099048 0.000000 46 H 8.541889 7.991269 4.803784 7.415905 4.302299 47 H 13.269025 11.115798 4.711871 11.241901 2.453859 48 H 10.584784 10.119082 6.354712 8.923388 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375767746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3225 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000548 -0.000002697 -0.000001909 2 9 0.000000388 -0.000002364 -0.000000630 3 9 -0.000000063 0.000000569 -0.000000104 4 8 -0.000000215 0.000001232 0.000000501 5 7 -0.000000266 -0.000001122 0.000002792 6 7 0.000000152 -0.000000089 -0.000001176 7 7 -0.000000321 0.000000269 0.000003143 8 7 -0.000000284 -0.000001416 0.000004683 9 7 -0.000000279 0.000002943 -0.000000097 10 6 0.000000008 -0.000000084 0.000000057 11 6 0.000000243 -0.000000420 -0.000001446 12 6 0.000000064 -0.000001374 0.000001169 13 6 -0.000000033 0.000000104 0.000000069 14 6 0.000000193 0.000000887 -0.000002523 15 6 0.000000333 -0.000000861 -0.000001516 16 6 0.000000174 -0.000001049 -0.000000275 17 6 -0.000000216 0.000001432 0.000000314 18 6 0.000000264 -0.000000781 -0.000001438 19 6 0.000000192 -0.000000923 -0.000000350 20 6 -0.000000249 0.000001612 0.000000261 21 6 -0.000000292 -0.000001716 0.000003443 22 6 0.000000522 -0.000002230 -0.000001724 23 6 -0.000000074 0.000000411 -0.000000036 24 6 0.000000149 -0.000000022 -0.000001079 25 6 -0.000000712 0.000000113 0.000004664 26 6 0.000000256 -0.000000673 -0.000001290 27 6 -0.000000082 0.000001413 -0.000000617 28 6 0.000000128 0.000000113 -0.000001134 29 6 -0.000000128 0.000002167 -0.000000283 30 6 -0.000000034 0.000001536 -0.000000599 31 6 -0.000000614 0.000002165 -0.000000115 32 1 0.000000404 -0.000001318 -0.000001858 33 1 0.000000039 -0.000001300 0.000001254 34 1 0.000000200 -0.000002333 0.000000824 35 1 0.000000027 0.000001803 -0.000002184 36 1 0.000000157 0.000001207 -0.000002567 37 1 0.000000366 0.000000587 -0.000003620 38 1 -0.000000377 0.000001314 0.000001580 39 1 -0.000000375 0.000002344 0.000000566 40 1 0.000000323 -0.000001847 -0.000000626 41 1 -0.000000416 0.000002644 0.000000496 42 1 0.000000040 -0.000002946 0.000003075 43 1 0.000000653 -0.000003039 -0.000001868 44 1 -0.000000756 0.000000805 0.000005403 45 1 0.000000435 -0.000001785 -0.000001627 46 1 -0.000000199 0.000001914 -0.000000470 47 1 0.000000178 -0.000000453 -0.000001159 48 1 -0.000000450 0.000003261 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005403 RMS 0.000001477 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 0.000000038 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 DE= 2.41D-11 DEPred=-2.13D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.79371396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.59662 0.40338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 -0.00000 0.00000 -0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.720768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785101 2.573009 2 9 0 -3.575942 -1.125959 1.748579 3 9 0 -7.051387 -1.125024 -1.411087 4 8 0 -0.882150 0.266446 -1.285300 5 7 0 -2.115593 2.064142 0.705505 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794348 2.768370 -0.415990 8 7 0 -3.442156 3.817346 0.726070 9 7 0 8.661461 1.011297 -1.651984 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578996 0.258525 12 6 0 -1.436426 0.809745 1.008316 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549931 -0.934193 15 6 0 0.478254 -1.405637 0.870539 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548266 -0.266479 -1.777161 18 6 0 2.663828 -0.995032 1.065032 19 6 0 -5.327197 -1.132323 0.191430 20 6 0 -4.886037 -0.481835 -2.108332 21 6 0 -3.098641 2.706277 1.366363 22 6 0 2.423530 -1.376951 2.363744 23 6 0 -5.753536 -0.911335 -1.112616 24 6 0 3.958285 -0.571921 0.500202 25 6 0 -2.620986 3.804831 -0.356628 26 6 0 5.141459 -0.594411 1.261496 27 6 0 4.024932 -0.131270 -0.833893 28 6 0 6.350346 -0.188734 0.714257 29 6 0 5.229259 0.276343 -1.392278 30 6 0 6.403537 0.251196 -0.620690 31 6 0 7.648667 0.670268 -1.189755 32 1 0 -1.535273 -2.019418 1.026503 33 1 0 -0.376974 1.023142 1.163582 34 1 0 -1.864327 0.423980 1.932569 35 1 0 -0.165978 -2.147800 -1.711274 36 1 0 -1.809387 -2.719927 -1.358784 37 1 0 -0.415361 -3.512138 -0.605511 38 1 0 -1.066911 1.224731 -1.353725 39 1 0 -2.850962 0.060759 -2.538578 40 1 0 -6.007417 -1.468689 0.964108 41 1 0 -5.253123 -0.322697 -3.115597 42 1 0 -3.519735 2.338865 2.291392 43 1 0 3.112712 -1.438324 3.192791 44 1 0 -2.623625 4.572578 -1.117844 45 1 0 5.124505 -0.935419 2.290792 46 1 0 3.117016 -0.112209 -1.424324 47 1 0 7.255021 -0.211735 1.311707 48 1 0 5.267194 0.615061 -2.421851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668647 4.289490 6.325464 0.000000 5 N 5.155645 3.660242 6.246023 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016600 4.798462 6.617037 2.801326 1.362676 8 N 7.243446 5.049722 6.482361 4.817482 2.198617 9 N 9.385265 12.879664 15.859240 9.579655 11.082018 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743184 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103213 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278464 10.026638 4.437268 5.686006 19 C 6.570209 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043798 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932496 23 C 7.535927 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657022 11.188022 5.226920 6.624423 25 C 7.160299 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747164 12.493587 6.596295 7.748666 27 C 4.999353 8.088996 11.135777 4.943825 6.700420 28 C 6.102536 10.023942 13.601476 7.517607 8.760573 29 C 6.319482 9.453201 12.360358 6.112354 7.844984 30 C 6.795677 10.348913 13.548198 7.315954 8.810286 31 C 8.223336 11.741043 14.810929 8.540904 10.043687 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341908 3.897981 7.469359 2.612435 2.077573 34 H 3.490564 2.316418 6.362785 3.368110 2.063723 35 H 4.398460 4.964131 6.967427 2.554004 5.232807 36 H 4.789702 3.913713 5.479508 3.127873 5.219422 37 H 3.803964 4.607045 7.098176 3.867519 5.975321 38 H 5.274526 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950927 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238466 6.766760 44 H 8.093213 6.449544 7.221754 4.647962 3.142443 45 H 4.454132 8.719409 12.727616 7.093153 7.995594 46 H 4.932211 7.476008 10.218727 4.019458 6.054162 47 H 6.799630 10.878255 14.591813 8.554920 9.662065 48 H 7.142311 9.930996 12.481865 6.263203 8.147744 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674219 12.650163 0.000000 10 C 3.247228 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586758 2.448054 3.626056 10.444384 1.555467 13 C 4.697324 3.474568 4.468205 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759618 12.967198 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323386 14.271505 3.879441 20 C 6.873239 4.794412 5.348044 13.637170 3.858662 21 C 6.064830 2.209483 1.327574 12.259012 3.632192 22 C 2.321093 6.534608 8.004309 7.793690 4.859773 23 C 7.428950 5.449833 5.575273 14.552649 4.346410 24 C 2.463842 6.714890 8.607161 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695102 4.164699 26 C 3.757856 7.888452 9.665853 4.843251 6.870234 27 C 2.842627 6.515104 8.589672 4.844805 5.639269 28 C 4.895245 8.738305 10.580261 3.518583 7.969272 29 C 4.230823 7.516276 9.603101 3.519604 6.931637 30 C 5.091923 8.578076 10.557882 2.596063 8.003279 31 C 6.489617 9.704189 11.686780 1.164350 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170651 9.466830 2.167435 34 H 4.075265 3.319155 3.931936 11.134908 2.198860 35 H 2.833047 5.338359 7.228897 9.375878 2.851616 36 H 4.089922 5.568706 7.053261 11.119652 2.787020 37 H 3.282590 6.432908 8.040892 10.195355 3.518846 38 H 3.801316 1.947134 4.085216 9.735283 1.947685 39 H 5.317698 3.599023 5.011924 11.585571 2.724557 40 H 7.604725 6.132478 5.880424 15.105306 4.740463 41 H 7.619026 5.367094 5.931101 14.054799 4.728656 42 H 6.418992 3.239036 2.154567 12.872226 4.037363 43 H 3.364248 7.402622 8.756317 7.762803 5.882144 44 H 7.112242 2.106055 2.154156 11.845725 5.001516 45 H 4.120757 8.301522 9.920928 5.643160 7.162967 46 H 2.462675 5.782385 7.942817 5.661710 4.860391 47 H 5.860905 9.682822 11.445788 3.501049 8.947059 48 H 4.858204 7.650202 9.798817 3.502963 7.255034 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950371 4.304792 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825089 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242207 4.770086 2.452464 23 C 5.093242 5.108611 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364139 3.597618 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196922 6.730848 8.383473 6.644480 4.749359 27 C 5.242610 5.840007 7.099706 5.413402 4.136185 28 C 7.390584 7.856033 9.488036 7.724274 5.998895 29 C 6.607682 7.104839 8.370372 6.689971 5.524623 30 C 7.574717 8.026871 9.489839 7.751238 6.330706 31 C 8.951730 9.348255 10.790287 9.061104 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421965 7.064752 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384859 6.909136 8.651800 6.950499 4.881176 46 H 4.590372 5.244194 6.256800 4.654000 3.728595 47 H 8.329752 8.756524 10.470759 8.698839 6.895260 48 H 7.068120 7.532759 8.616788 7.017728 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349848 6.855402 4.591490 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221421 25 C 4.972003 4.410593 7.279359 5.656805 5.155038 26 C 9.167891 9.211531 2.517488 10.536942 10.579181 27 C 8.153785 7.632914 2.490905 9.461275 9.008466 28 C 10.364841 10.207631 3.789930 11.727264 11.589185 29 C 9.476045 8.802713 3.773090 10.767137 10.168912 30 C 10.511092 10.032139 4.287210 11.839924 11.410736 31 C 11.858175 11.251394 5.718908 13.173081 12.621011 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551152 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831330 7.131288 4.441386 5.401916 43 H 7.622851 8.392990 2.219315 8.962916 9.643482 44 H 5.862602 4.970527 7.982505 6.447434 5.625536 45 H 9.291753 9.602744 2.749722 10.662278 10.943901 46 H 7.394429 6.676398 2.679860 8.657716 8.040731 47 H 11.294666 11.236330 4.664060 12.665493 12.616453 48 H 9.813430 8.882853 4.639856 11.050960 10.217121 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711971 7.948392 0.000000 26 C 8.877205 3.035533 11.155167 1.407115 9.067922 27 C 7.977349 3.786964 9.813492 1.406565 7.738792 28 C 9.904024 4.421827 12.262282 2.431996 9.878267 29 C 9.103219 4.971238 11.050366 2.432367 8.668861 30 C 10.013350 5.234326 12.222434 2.813037 9.702581 31 C 11.233151 6.642328 13.495424 4.244750 10.769650 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878615 6.150667 4.666774 3.883867 34 H 2.655749 4.670650 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704292 5.724640 5.156100 5.649566 3.172738 39 H 4.723206 7.343026 3.376873 7.483336 4.339570 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822752 9.490291 2.146821 9.898796 5.619301 42 H 1.080736 7.009630 5.209697 8.222033 3.157343 43 H 7.687293 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543543 6.314244 8.509142 1.081153 45 H 9.040833 2.737799 11.398050 2.167582 9.458935 46 H 7.373343 4.053388 8.911928 2.150086 7.029072 47 H 10.757141 5.080140 13.251012 3.414197 10.791277 48 H 9.418648 5.912398 11.202699 3.414756 8.755751 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101350 7.541877 8.419836 33 H 5.751449 4.969844 6.850356 6.206447 7.053712 34 H 7.111152 6.530313 8.327097 7.835520 8.654857 35 H 6.278476 4.732855 7.223823 5.923412 7.078353 36 H 7.726444 6.404368 8.791227 7.649922 8.764957 37 H 6.548060 5.585573 7.652554 6.843488 7.788471 38 H 6.978001 5.294887 7.828801 6.367314 7.569194 39 H 8.874041 7.086660 9.762543 8.163973 9.453059 40 H 11.187056 10.279568 12.426384 11.612949 12.629385 41 H 11.281848 9.556418 12.219911 10.639973 11.934473 42 H 9.202231 8.531762 10.309927 9.714336 10.550351 43 H 2.925389 4.330672 4.264608 5.333171 5.312875 44 H 9.625776 8.149241 10.322735 8.955487 10.020537 45 H 1.084447 3.408720 2.132062 3.878705 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370999 3.258469 0.000000 34 H 10.015319 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551941 1.775492 37 H 9.102879 2.479090 4.868258 4.902487 1.773788 38 H 8.734736 4.050846 2.617917 3.475170 3.509058 39 H 10.603444 4.332203 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160430 4.656748 6.460748 41 H 13.082470 5.818785 6.625669 6.125801 5.584099 42 H 11.816759 4.953045 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728045 5.461433 5.941634 44 H 10.988775 7.016918 4.780255 5.205038 7.180228 45 H 4.589535 6.864847 5.947507 7.128819 6.743561 46 H 4.604688 5.593549 4.493801 6.030755 3.873503 47 H 2.681454 8.978770 7.732671 9.162538 8.243663 48 H 2.681888 8.068777 6.699141 8.357994 6.136585 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381973 4.737901 43 H 6.825423 5.583467 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699605 4.735681 7.230593 45 H 8.036338 6.761521 7.502159 9.376741 11.223376 46 H 5.574401 4.970681 4.392908 6.073569 9.528900 47 H 9.776811 8.567563 8.855648 10.818033 13.326403 48 H 7.894951 7.254260 6.452400 8.137895 11.955065 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904998 4.173174 9.360453 0.000000 45 H 11.717493 9.243583 2.261377 10.099028 0.000000 46 H 8.541893 7.991293 4.803785 7.415937 4.302299 47 H 13.269024 11.115786 4.711870 11.241887 2.453859 48 H 10.584788 10.119104 6.354713 8.923419 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375399442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3433 3236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1650 1449. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000619 -0.000002676 -0.000001933 2 9 0.000000384 -0.000002371 -0.000000584 3 9 -0.000000062 0.000000569 -0.000000101 4 8 -0.000000247 0.000001254 0.000000514 5 7 -0.000000189 -0.000000980 0.000002551 6 7 0.000000162 -0.000000058 -0.000001264 7 7 -0.000000476 0.000000174 0.000003416 8 7 -0.000000489 -0.000001195 0.000004751 9 7 -0.000000376 0.000002910 -0.000000054 10 6 -0.000000005 -0.000000044 0.000000091 11 6 0.000000239 -0.000000413 -0.000001496 12 6 0.000000007 -0.000001250 0.000001183 13 6 -0.000000009 0.000000097 0.000000021 14 6 0.000000199 0.000000885 -0.000002533 15 6 0.000000286 -0.000000898 -0.000001452 16 6 0.000000181 -0.000001044 -0.000000312 17 6 -0.000000233 0.000001426 0.000000323 18 6 0.000000286 -0.000000826 -0.000001307 19 6 0.000000150 -0.000000928 -0.000000362 20 6 -0.000000247 0.000001604 0.000000287 21 6 -0.000000118 -0.000002001 0.000003488 22 6 0.000000485 -0.000002237 -0.000001713 23 6 -0.000000039 0.000000424 -0.000000062 24 6 0.000000130 -0.000000027 -0.000001077 25 6 -0.000000464 -0.000000038 0.000004478 26 6 0.000000267 -0.000000696 -0.000001243 27 6 -0.000000123 0.000001424 -0.000000643 28 6 0.000000116 0.000000058 -0.000001008 29 6 -0.000000234 0.000002185 -0.000000357 30 6 -0.000000108 0.000001516 -0.000000567 31 6 -0.000000279 0.000002278 -0.000000267 32 1 0.000000403 -0.000001325 -0.000001847 33 1 0.000000013 -0.000001321 0.000001257 34 1 0.000000216 -0.000002344 0.000000823 35 1 0.000000026 0.000001803 -0.000002183 36 1 0.000000158 0.000001210 -0.000002562 37 1 0.000000369 0.000000583 -0.000003616 38 1 -0.000000361 0.000001286 0.000001569 39 1 -0.000000380 0.000002337 0.000000575 40 1 0.000000323 -0.000001847 -0.000000618 41 1 -0.000000411 0.000002639 0.000000507 42 1 -0.000000000 -0.000002935 0.000003120 43 1 0.000000628 -0.000003030 -0.000001908 44 1 -0.000000786 0.000000874 0.000005375 45 1 0.000000438 -0.000001811 -0.000001650 46 1 -0.000000209 0.000001940 -0.000000463 47 1 0.000000206 -0.000000478 -0.000001162 48 1 -0.000000448 0.000003298 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005375 RMS 0.000001477 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 0.000000017 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= -2.36D-11 DEPred=-5.72D-12 R= 4.13D+00 Trust test= 4.13D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.06301240D-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= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 -0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 -0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 -0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79575 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12175 -0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 -0.00000 0.00000 0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D13 2.12956 0.00000 0.00000 0.00000 0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 0.00000 0.00000 -2.06334 D15 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D16 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D19 0.02357 0.00000 0.00000 -0.00000 -0.00000 0.02357 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00500 -0.00000 0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D24 0.00611 0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 -0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 0.00000 0.00000 -0.00000 -0.00000 -0.92237 D31 1.25291 -0.00000 0.00000 -0.00000 -0.00000 1.25290 D32 -2.98310 0.00000 0.00000 -0.00000 -0.00000 -2.98311 D33 -2.99005 0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 0.00000 -0.00000 -0.00000 1.23239 D36 1.17194 -0.00000 0.00000 -0.00000 -0.00000 1.17194 D37 -2.93598 -0.00000 0.00000 -0.00000 -0.00000 -2.93598 D38 -0.88880 -0.00000 0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 0.00000 -0.00000 -0.00000 -0.93642 D41 -3.03654 -0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08646 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D43 1.11043 -0.00000 0.00000 -0.00000 -0.00000 1.11043 D44 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 -0.00000 0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 -0.00000 0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 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-2.13021 D66 0.97162 0.00000 0.00000 0.00000 0.00000 0.97163 D67 -0.07372 0.00000 0.00000 0.00000 0.00000 -0.07371 D68 3.02812 -0.00000 0.00000 0.00000 0.00000 3.02812 D69 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D70 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D71 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D72 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D74 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 0.00000 0.00000 -3.12971 D77 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D83 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13864 D87 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07701 0.00000 0.00000 0.00004 0.00004 -3.07698 D90 0.06523 0.00000 0.00000 0.00004 0.00004 0.06527 D91 0.06711 0.00000 0.00000 0.00004 0.00004 0.06715 D92 -3.07383 0.00000 0.00000 0.00004 0.00004 -3.07379 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 0.00000 0.00000 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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 0.000022 0.000004 NO Predicted change in Energy=-4.274525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785097 2.573015 2 9 0 -3.575946 -1.125952 1.748582 3 9 0 -7.051385 -1.125029 -1.411089 4 8 0 -0.882148 0.266439 -1.285299 5 7 0 -2.115592 2.064144 0.705497 6 7 0 1.549896 -1.023391 0.242609 7 7 0 -1.794346 2.768366 -0.416002 8 7 0 -3.442152 3.817350 0.726054 9 7 0 8.661456 1.011307 -1.651985 10 6 0 -1.571929 -0.220247 -0.149367 11 6 0 -0.893978 -1.578996 0.258533 12 6 0 -1.436426 0.809748 1.008314 13 6 0 -3.058003 -0.467619 -0.480733 14 6 0 -0.817067 -2.549936 -0.934181 15 6 0 0.478254 -1.405636 0.870545 16 6 0 -3.986881 -0.904011 0.469162 17 6 0 -3.548264 -0.266487 -1.777162 18 6 0 2.663828 -0.995031 1.065036 19 6 0 -5.327198 -1.132322 0.191431 20 6 0 -4.886034 -0.481844 -2.108334 21 6 0 -3.098639 2.706283 1.366352 22 6 0 2.423531 -1.376949 2.363748 23 6 0 -5.753534 -0.911339 -1.112617 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620982 3.804830 -0.356643 26 6 0 5.141466 -0.594450 1.261483 27 6 0 4.024922 -0.131229 -0.833879 28 6 0 6.350353 -0.188771 0.714243 29 6 0 5.229248 0.276388 -1.392264 30 6 0 6.403534 0.251202 -0.620690 31 6 0 7.648663 0.670276 -1.189755 32 1 0 -1.535273 -2.019414 1.026512 33 1 0 -0.376975 1.023145 1.163581 34 1 0 -1.864329 0.423986 1.932567 35 1 0 -0.165979 -2.147809 -1.711264 36 1 0 -1.809389 -2.719934 -1.358771 37 1 0 -0.415363 -3.512143 -0.605495 38 1 0 -1.066908 1.224725 -1.353728 39 1 0 -2.850958 0.060748 -2.538579 40 1 0 -6.007419 -1.468684 0.964109 41 1 0 -5.253119 -0.322711 -3.115600 42 1 0 -3.519734 2.338875 2.291382 43 1 0 3.112715 -1.438319 3.192794 44 1 0 -2.623619 4.572574 -1.117862 45 1 0 5.124520 -0.935495 2.290767 46 1 0 3.117000 -0.112137 -1.424299 47 1 0 7.255034 -0.211803 1.311682 48 1 0 5.267175 0.615137 -2.421826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463827 0.000000 3 F 8.794693 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155649 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343475 8.759399 3.148492 4.814867 7 N 6.016603 4.798462 6.617037 2.801325 1.362676 8 N 7.243451 5.049723 6.482365 4.817482 2.198617 9 N 9.385264 12.879664 15.859235 9.579649 11.082010 10 C 3.912035 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743188 2.978670 6.412849 2.421378 1.458244 13 C 5.064396 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103213 6.412841 2.838924 5.066009 15 C 1.767061 4.157608 7.872741 3.048638 4.335279 16 C 5.267600 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278468 10.026638 4.437266 5.686008 19 C 6.570214 2.343426 2.353921 4.888326 4.560271 20 C 7.450217 4.123955 2.364018 4.155528 4.698409 21 C 6.043804 3.880715 6.165819 4.230475 1.347388 22 C 1.724365 6.036154 10.202299 5.190741 5.932500 23 C 7.535930 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657025 11.188020 5.226917 6.624422 25 C 7.160302 5.445782 6.711470 4.050451 2.100844 26 C 4.724800 8.747173 12.493589 6.596299 7.748686 27 C 4.999352 8.088990 11.135771 4.943810 6.700392 28 C 6.102536 10.023949 13.601477 7.517610 8.760589 29 C 6.319481 9.453196 12.360351 6.112341 7.844957 30 C 6.795677 10.348914 13.548195 7.315949 8.810280 31 C 8.223336 11.741043 14.810925 8.540898 10.043680 32 H 2.778626 2.341795 6.096664 3.316048 4.137061 33 H 3.341911 3.897982 7.469360 2.612436 2.077573 34 H 3.490570 2.316418 6.362785 3.368110 2.063723 35 H 4.398458 4.964131 6.967424 2.554005 5.232807 36 H 4.789701 3.913712 5.479506 3.127874 5.219422 37 H 3.803961 4.607045 7.098174 3.867519 5.975321 38 H 5.274527 4.630905 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964487 2.577775 2.617161 5.859939 5.262516 41 H 8.406663 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507537 6.178955 4.903519 2.135913 43 H 2.456338 6.849927 11.162563 6.238466 6.766763 44 H 8.093216 6.449544 7.221757 4.647962 3.142443 45 H 4.454132 8.719424 12.727621 7.093164 7.995633 46 H 4.932211 7.475996 10.218717 4.019431 6.054110 47 H 6.799630 10.878266 14.591816 8.554926 9.662092 48 H 7.142310 9.930986 12.481854 6.263183 8.147700 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674208 12.650150 0.000000 10 C 3.247226 3.008716 4.535007 10.416178 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586757 2.448054 3.626055 10.444379 1.555467 13 C 4.697322 3.474568 4.468207 11.870332 1.542534 14 C 3.052488 5.432120 7.084476 10.150867 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542696 4.367732 4.759620 12.967195 2.584977 17 C 5.535667 3.760229 4.791146 12.277039 2.560811 18 C 1.384932 6.019299 7.781833 6.883250 4.474003 19 C 6.878147 5.297677 5.323389 14.271502 3.879441 20 C 6.873237 4.794412 5.348048 13.637164 3.858662 21 C 6.064829 2.209483 1.327574 12.259003 3.632193 22 C 2.321093 6.534611 8.004313 7.793689 4.859775 23 C 7.428949 5.449833 5.575276 14.552644 4.346410 24 C 2.463842 6.714888 8.607159 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695089 4.164699 26 C 3.757855 7.888472 9.665877 4.843251 6.870241 27 C 2.842628 6.515071 8.589637 4.844805 5.639257 28 C 4.895244 8.738320 10.580279 3.518583 7.969276 29 C 4.230824 7.516244 9.603066 3.519604 6.931627 30 C 5.091923 8.578068 10.557873 2.596063 8.003276 31 C 6.489617 9.704179 11.686769 1.164350 9.321735 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957927 2.747694 4.170651 9.466826 2.167435 34 H 4.075266 3.319155 3.931936 11.134905 2.198860 35 H 2.833048 5.338358 7.228897 9.375881 2.851616 36 H 4.089922 5.568705 7.053261 11.119655 2.787020 37 H 3.282592 6.432908 8.040892 10.195361 3.518846 38 H 3.801313 1.947133 4.085216 9.735275 1.947684 39 H 5.317695 3.599023 5.011927 11.585564 2.724556 40 H 7.604726 6.132477 5.880426 15.105304 4.740463 41 H 7.619024 5.367094 5.931105 14.054792 4.728656 42 H 6.418992 3.239036 2.154567 12.872218 4.037364 43 H 3.364248 7.402625 8.756320 7.762801 5.882145 44 H 7.112238 2.106055 2.154156 11.845710 5.001516 45 H 4.120755 8.301560 9.920975 5.643160 7.162979 46 H 2.462677 5.782325 7.942756 5.661710 4.860370 47 H 5.860904 9.682850 11.445822 3.501049 8.947068 48 H 4.858205 7.650151 9.798760 3.502963 7.255018 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837468 4.511115 17 C 3.593323 3.657460 1.400548 3.658442 4.951854 18 C 3.694516 4.480238 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859826 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472464 22 C 3.934288 4.638763 6.242209 4.770085 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558387 24 C 4.961558 5.591967 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631042 6.185483 26 C 6.196921 6.730865 8.383478 6.644470 4.749359 27 C 5.242611 5.839986 7.099697 5.413415 4.136186 28 C 7.390583 7.856045 9.488039 7.724267 5.998895 29 C 6.607683 7.104820 8.370362 6.689983 5.524623 30 C 7.574717 8.026868 9.489836 7.751240 6.330706 31 C 8.951730 9.348251 10.790283 9.061107 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775409 39 H 3.787132 3.891318 2.134659 3.677836 4.985585 40 H 5.163070 5.107561 3.433475 5.631374 6.486654 41 H 5.653772 5.732039 3.432499 5.421963 7.064751 42 H 5.135834 2.885250 3.971678 6.450515 5.658979 43 H 4.968226 5.524531 7.246711 5.806100 3.512021 44 H 6.536661 4.482065 5.098840 7.350342 7.022419 45 H 6.384856 6.909167 8.651810 6.950480 4.881174 46 H 4.590375 5.244156 6.256784 4.654026 3.728596 47 H 8.329750 8.756545 10.470766 8.698826 6.895259 48 H 7.068122 7.532729 8.616774 7.017748 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824676 4.349850 6.855403 4.591492 5.043051 22 C 6.701232 7.351367 1.374866 8.053112 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850347 1.474339 9.307501 9.221418 25 C 4.972004 4.410595 7.279358 5.656806 5.155041 26 C 9.167897 9.211533 2.517488 10.536947 10.579182 27 C 8.153778 7.632904 2.490905 9.461268 9.008457 28 C 10.364846 10.207632 3.789930 11.727267 11.589185 29 C 9.476038 8.802703 3.773090 10.767131 10.168903 30 C 10.511090 10.032134 4.287209 11.839922 11.410731 31 C 11.858173 11.251388 5.718907 13.173078 12.621005 32 H 2.750481 3.871107 4.322418 3.982836 4.839316 33 H 4.150611 4.513114 3.650922 5.485966 5.770791 34 H 2.900062 4.132128 4.823944 4.176735 5.126413 35 H 4.571715 3.870861 4.128504 5.593714 5.021157 36 H 3.373483 3.036138 5.372131 4.159161 3.877710 37 H 4.551151 4.660703 4.313693 5.515864 5.606080 38 H 4.047307 2.925771 4.969520 5.108156 4.250591 39 H 3.356723 1.083086 6.671850 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749003 4.831333 7.131291 4.441388 5.401919 43 H 7.622855 8.392990 2.219315 8.962920 9.643484 44 H 5.862603 4.970529 7.982504 6.447435 5.625539 45 H 9.291764 9.602750 2.749722 10.662287 10.943906 46 H 7.394416 6.676382 2.679861 8.657704 8.040717 47 H 11.294674 11.236334 4.664060 12.665500 12.616456 48 H 9.813419 8.882839 4.639856 11.050949 10.217108 21 22 23 24 25 21 C 0.000000 22 C 6.939881 0.000000 23 C 5.126494 8.897545 0.000000 24 C 7.829241 2.544865 9.850677 0.000000 25 C 2.098493 7.726479 5.711973 7.948389 0.000000 26 C 8.877228 3.035533 11.155170 1.407115 9.067944 27 C 7.977319 3.786963 9.813485 1.406565 7.738756 28 C 9.904041 4.421827 12.262284 2.431996 9.878284 29 C 9.103190 4.971237 11.050358 2.432367 8.668825 30 C 10.013344 5.234325 12.222431 2.813037 9.702571 31 C 11.233143 6.642327 13.495419 4.244750 10.769638 32 H 4.989170 4.227658 4.857719 5.705385 6.083889 33 H 3.206482 3.878619 6.150667 4.666774 3.883867 34 H 2.655749 4.670656 5.116851 6.078349 4.152483 35 H 6.452474 4.889326 5.753956 4.937972 6.579966 36 H 6.207438 5.794684 4.346020 6.429293 6.650976 37 H 7.053862 4.629771 5.959650 5.384819 7.646226 38 H 3.704292 5.724640 5.156101 5.649563 3.172738 39 H 4.723208 7.343025 3.376873 7.483332 4.339572 40 H 5.104228 8.546831 2.165152 10.016718 6.404864 41 H 5.822755 9.490291 2.146821 9.898792 5.619304 42 H 1.080736 7.009636 5.209699 8.222033 3.157343 43 H 7.687297 1.079842 9.870393 2.952233 8.541920 44 H 3.143247 8.543545 6.314246 8.509138 1.081153 45 H 9.040877 2.737800 11.398056 2.167582 9.458978 46 H 7.373289 4.053387 8.911916 2.150086 7.029008 47 H 10.757173 5.080140 13.251016 3.414197 10.791309 48 H 9.418600 5.912397 11.202687 3.414756 8.755692 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751468 4.969821 6.850370 6.206426 7.053709 34 H 7.111170 6.530296 8.327111 7.835504 8.654856 35 H 6.278465 4.732870 7.223814 5.923425 7.078355 36 H 7.726435 6.404380 8.791220 7.649933 8.764959 37 H 6.548045 5.585595 7.652543 6.843508 7.788476 38 H 6.978011 5.294864 7.828808 6.367292 7.569187 39 H 8.874041 7.086648 9.762542 8.163962 9.453052 40 H 11.187062 10.279563 12.426388 11.612943 12.629384 41 H 11.281848 9.556409 12.219909 10.639963 11.934467 42 H 9.202254 8.531735 10.309946 9.714309 10.550346 43 H 2.925390 4.330670 4.264608 5.333169 5.312874 44 H 9.625797 8.149203 10.322751 8.955448 10.020526 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370995 3.258468 0.000000 34 H 10.015317 2.626674 1.778357 0.000000 35 H 8.323593 3.063800 4.285348 4.772424 0.000000 36 H 10.048722 2.501089 4.735473 4.551940 1.775492 37 H 9.102884 2.479090 4.868259 4.902487 1.773788 38 H 8.734728 4.050845 2.617917 3.475169 3.509058 39 H 10.603437 4.332203 4.555524 4.593096 3.573693 40 H 13.989383 4.506361 6.160430 4.656748 6.460747 41 H 13.082464 5.818786 6.625670 6.125801 5.584096 42 H 11.816752 4.953046 3.588874 2.556543 6.884706 43 H 6.650393 5.160837 4.728048 5.461439 5.941632 44 H 10.988761 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864843 5.947543 7.128851 6.743541 46 H 4.604688 5.593552 4.493756 6.030723 3.873533 47 H 2.681454 8.978768 7.732696 9.162560 8.243650 48 H 2.681888 8.068780 6.699108 8.357968 6.136607 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195153 4.736505 2.437530 0.000000 40 H 4.958312 6.157148 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381975 4.737904 43 H 6.825422 5.583465 6.725467 8.406024 9.388546 44 H 7.341776 8.396521 3.699605 4.735684 7.230594 45 H 8.036320 6.761491 7.502178 9.376745 11.223386 46 H 5.574424 4.970721 4.392865 6.073552 9.528889 47 H 9.776799 8.567544 8.855662 10.818035 13.326410 48 H 7.894969 7.254291 6.452367 8.137878 11.955055 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685644 0.000000 44 H 5.905001 4.173174 9.360455 0.000000 45 H 11.717496 9.243627 2.261381 10.099072 0.000000 46 H 8.541880 7.991244 4.803782 7.415870 4.302299 47 H 13.269024 11.115818 4.711871 11.241919 2.453860 48 H 10.584775 10.119060 6.354710 8.923355 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375795768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3549 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000601 -0.000002796 -0.000001922 2 9 0.000000415 -0.000002365 -0.000000610 3 9 -0.000000048 0.000000571 -0.000000102 4 8 -0.000000241 0.000001235 0.000000536 5 7 -0.000000245 -0.000001191 0.000002670 6 7 0.000000196 -0.000000160 -0.000001208 7 7 -0.000000314 0.000000347 0.000003407 8 7 -0.000000338 -0.000001336 0.000004686 9 7 -0.000000422 0.000002896 -0.000000042 10 6 -0.000000001 -0.000000086 0.000000004 11 6 0.000000246 -0.000000436 -0.000001459 12 6 0.000000003 -0.000001387 0.000001162 13 6 -0.000000008 0.000000094 0.000000144 14 6 0.000000188 0.000000910 -0.000002482 15 6 0.000000264 -0.000000742 -0.000001484 16 6 0.000000193 -0.000001026 -0.000000345 17 6 -0.000000210 0.000001431 0.000000320 18 6 0.000000287 -0.000000796 -0.000001438 19 6 0.000000186 -0.000000927 -0.000000359 20 6 -0.000000231 0.000001620 0.000000254 21 6 -0.000000204 -0.000001709 0.000003469 22 6 0.000000514 -0.000002143 -0.000001758 23 6 -0.000000111 0.000000399 -0.000000018 24 6 0.000000131 -0.000000042 -0.000001068 25 6 -0.000000727 0.000000045 0.000004497 26 6 0.000000138 -0.000000698 -0.000001299 27 6 -0.000000130 0.000001376 -0.000000517 28 6 0.000000126 0.000000034 -0.000000911 29 6 -0.000000374 0.000002171 -0.000000436 30 6 -0.000000198 0.000001475 -0.000000507 31 6 -0.000000030 0.000002358 -0.000000356 32 1 0.000000382 -0.000001325 -0.000001854 33 1 0.000000041 -0.000001314 0.000001245 34 1 0.000000208 -0.000002323 0.000000838 35 1 0.000000036 0.000001796 -0.000002200 36 1 0.000000165 0.000001200 -0.000002570 37 1 0.000000380 0.000000580 -0.000003628 38 1 -0.000000382 0.000001309 0.000001547 39 1 -0.000000391 0.000002349 0.000000554 40 1 0.000000321 -0.000001845 -0.000000627 41 1 -0.000000406 0.000002645 0.000000496 42 1 0.000000047 -0.000002957 0.000003093 43 1 0.000000632 -0.000003042 -0.000001852 44 1 -0.000000769 0.000000817 0.000005413 45 1 0.000000455 -0.000001770 -0.000001637 46 1 -0.000000184 0.000001918 -0.000000473 47 1 0.000000225 -0.000000441 -0.000001160 48 1 -0.000000414 0.000003281 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005413 RMS 0.000001477 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 0.000000039 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= 3.59D-11 DEPred=-4.27D-12 R=-8.40D+00 Trust test=-8.40D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.47053359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 -0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 -0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07130 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 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0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.449423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785102 2.573003 2 9 0 -3.575938 -1.125966 1.748577 3 9 0 -7.051389 -1.125022 -1.411082 4 8 0 -0.882153 0.266452 -1.285302 5 7 0 -2.115593 2.064141 0.705512 6 7 0 1.549898 -1.023393 0.242599 7 7 0 -1.794350 2.768374 -0.415981 8 7 0 -3.442162 3.817341 0.726082 9 7 0 8.661468 1.011285 -1.651983 10 6 0 -1.571930 -0.220243 -0.149371 11 6 0 -0.893976 -1.578995 0.258517 12 6 0 -1.436425 0.809744 1.008317 13 6 0 -3.058005 -0.467614 -0.480735 14 6 0 -0.817062 -2.549925 -0.934205 15 6 0 0.478254 -1.405637 0.870533 16 6 0 -3.986879 -0.904015 0.469160 17 6 0 -3.548270 -0.266472 -1.777160 18 6 0 2.663828 -0.995031 1.065030 19 6 0 -5.327196 -1.132325 0.191432 20 6 0 -4.886041 -0.481828 -2.108329 21 6 0 -3.098643 2.706271 1.366372 22 6 0 2.423527 -1.376949 2.363741 23 6 0 -5.753538 -0.911333 -1.112613 24 6 0 3.958286 -0.571922 0.500201 25 6 0 -2.620992 3.804832 -0.356616 26 6 0 5.141452 -0.594379 1.261507 27 6 0 4.024941 -0.131303 -0.833904 28 6 0 6.350341 -0.188706 0.714269 29 6 0 5.229270 0.276307 -1.392289 30 6 0 6.403541 0.251190 -0.620689 31 6 0 7.648672 0.670259 -1.189753 32 1 0 -1.535272 -2.019421 1.026492 33 1 0 -0.376973 1.023141 1.163581 34 1 0 -1.864323 0.423975 1.932570 35 1 0 -0.165976 -2.147789 -1.711285 36 1 0 -1.809384 -2.719921 -1.358796 37 1 0 -0.415356 -3.512133 -0.605527 38 1 0 -1.066915 1.224737 -1.353724 39 1 0 -2.850968 0.060769 -2.538578 40 1 0 -6.007414 -1.468694 0.964110 41 1 0 -5.253129 -0.322687 -3.115592 42 1 0 -3.519735 2.338855 2.291400 43 1 0 3.112708 -1.438324 3.192789 44 1 0 -2.623633 4.572582 -1.117829 45 1 0 5.124493 -0.935359 2.290813 46 1 0 3.117031 -0.112265 -1.424344 47 1 0 7.255010 -0.211682 1.311728 48 1 0 5.267211 0.614998 -2.421870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463813 0.000000 3 F 8.794684 4.697042 0.000000 4 O 4.668647 4.289490 6.325463 0.000000 5 N 5.155639 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759402 3.148500 4.814870 7 N 6.016596 4.798463 6.617040 2.801328 1.362676 8 N 7.243440 5.049720 6.482356 4.817481 2.198617 9 N 9.385265 12.879664 15.859247 9.579663 11.082027 10 C 3.912031 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743178 2.978669 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950442 14 C 3.921305 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157601 7.872739 3.048640 4.335277 16 C 5.267590 1.361999 3.602135 3.753325 3.516749 17 C 6.308914 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278460 10.026638 4.437271 5.686005 19 C 6.570203 2.343426 2.353921 4.888326 4.560271 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043791 3.880713 6.165814 4.230475 1.347388 22 C 1.724365 6.036141 10.202293 5.190742 5.932490 23 C 7.535922 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657019 11.188023 5.226925 6.624424 25 C 7.160294 5.445780 6.711466 4.050451 2.100845 26 C 4.724799 8.747155 12.493586 6.596293 7.748650 27 C 4.999353 8.089000 11.135784 4.943839 6.700443 28 C 6.102536 10.023935 13.601477 7.517608 8.760562 29 C 6.319482 9.453205 12.360366 6.112367 7.845007 30 C 6.795677 10.348912 13.548203 7.315961 8.810292 31 C 8.223337 11.741043 14.810936 8.540912 10.043695 32 H 2.778626 2.341791 6.096660 3.316047 4.137062 33 H 3.341904 3.897981 7.469359 2.612434 2.077573 34 H 3.490556 2.316419 6.362786 3.368110 2.063723 35 H 4.398462 4.964132 6.967430 2.554003 5.232807 36 H 4.789703 3.913716 5.479512 3.127872 5.219424 37 H 3.803967 4.607047 7.098179 3.867518 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883090 40 H 6.964475 2.577775 2.617161 5.859939 5.262516 41 H 8.406659 5.207530 2.604387 4.775194 5.490166 42 H 5.950918 3.507534 6.178948 4.903518 2.135913 43 H 2.456337 6.849913 11.162556 6.238467 6.766753 44 H 8.093209 6.449543 7.221752 4.647962 3.142443 45 H 4.454132 8.719395 12.727611 7.093147 7.995563 46 H 4.932212 7.476018 10.218738 4.019481 6.054204 47 H 6.799630 10.878244 14.591811 8.554917 9.662043 48 H 7.142312 9.931005 12.481877 6.263222 8.147780 6 7 8 9 10 6 N 0.000000 7 N 5.098550 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674230 12.650178 0.000000 10 C 3.247230 3.008718 4.535005 10.416187 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586758 2.448054 3.626056 10.444389 1.555467 13 C 4.697325 3.474570 4.468202 11.870341 1.542534 14 C 3.052485 5.432122 7.084474 10.150860 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542696 4.367734 4.759614 12.967201 2.584976 17 C 5.535672 3.760231 4.791139 12.277053 2.560811 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878147 5.297679 5.323383 14.271509 3.879441 20 C 6.873242 4.794414 5.348039 13.637178 3.858661 21 C 6.064832 2.209483 1.327574 12.259023 3.632191 22 C 2.321093 6.534603 8.004304 7.793690 4.859772 23 C 7.428952 5.449835 5.575268 14.552655 4.346410 24 C 2.463842 6.714893 8.607164 5.409099 5.579329 25 C 6.408364 1.327067 1.358938 11.695118 4.164698 26 C 3.757857 7.888436 9.665836 4.843252 6.870230 27 C 2.842626 6.515132 8.589702 4.844805 5.639279 28 C 4.895246 8.738294 10.580249 3.518584 7.969269 29 C 4.230822 7.516303 9.603132 3.519605 6.931647 30 C 5.091923 8.578085 10.557892 2.596063 8.003282 31 C 6.489618 9.704199 11.686794 1.164350 9.321743 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957928 2.747692 4.170653 9.466834 2.167434 34 H 4.075264 3.319155 3.931936 11.134910 2.198861 35 H 2.833047 5.338359 7.228895 9.375875 2.851616 36 H 4.089920 5.568708 7.053260 11.119649 2.787021 37 H 3.282586 6.432909 8.040891 10.195347 3.518847 38 H 3.801321 1.947136 4.085216 9.735294 1.947685 39 H 5.317703 3.599025 5.011920 11.585582 2.724557 40 H 7.604725 6.132480 5.880420 15.105308 4.740463 41 H 7.619030 5.367096 5.931096 14.054809 4.728656 42 H 6.418993 3.239036 2.154567 12.872234 4.037362 43 H 3.364248 7.402617 8.756310 7.762805 5.882142 44 H 7.112247 2.106055 2.154156 11.845745 5.001516 45 H 4.120759 8.301491 9.920892 5.643160 7.162958 46 H 2.462673 5.782434 7.942868 5.661711 4.860409 47 H 5.860906 9.682801 11.445763 3.501050 8.947054 48 H 4.858203 7.650246 9.798866 3.502963 7.255048 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593323 3.657460 1.400549 3.658445 4.951855 18 C 3.694516 4.480234 5.950371 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859830 5.851421 20 C 4.768890 4.825089 2.447648 4.712980 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638753 6.242205 4.770088 2.452464 23 C 5.093241 5.108612 2.803936 5.204383 6.558386 24 C 4.961558 5.591966 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185483 26 C 6.196923 6.730835 8.383470 6.644487 4.749360 27 C 5.242609 5.840023 7.099715 5.413390 4.136185 28 C 7.390585 7.856023 9.488034 7.724279 5.998896 29 C 6.607681 7.104854 8.370380 6.689960 5.524622 30 C 7.574717 8.026874 9.489842 7.751235 6.330707 31 C 8.951730 9.348260 10.790292 9.061101 7.743967 32 H 1.093170 2.830949 2.645478 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156432 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787134 3.891318 2.134660 3.677840 4.985589 40 H 5.163068 5.107561 3.433475 5.631377 6.486649 41 H 5.653772 5.732038 3.432499 5.421967 7.064752 42 H 5.135832 2.885249 3.971674 6.450514 5.658974 43 H 4.968225 5.524521 7.246706 5.806102 3.512021 44 H 6.536661 4.482066 5.098838 7.350341 7.022420 45 H 6.384862 6.909111 8.651793 6.950513 4.881177 46 H 4.590370 5.244225 6.256815 4.653978 3.728594 47 H 8.329753 8.756507 10.470755 8.698848 6.895260 48 H 7.068119 7.532784 8.616801 7.017711 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349846 6.855400 4.591488 5.043046 22 C 6.701224 7.351365 1.374866 8.053103 8.615708 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850354 1.474339 9.307501 9.221424 25 C 4.972001 4.410591 7.279360 5.656803 5.155036 26 C 9.167885 9.211530 2.517488 10.536937 10.579181 27 C 8.153792 7.632924 2.490905 9.461281 9.008475 28 C 10.364838 10.207633 3.789931 11.727261 11.589187 29 C 9.476051 8.802724 3.773090 10.767144 10.168923 30 C 10.511094 10.032145 4.287210 11.839926 11.410742 31 C 11.858178 11.251401 5.718908 13.173084 12.621019 32 H 2.750477 3.871105 4.322418 3.982832 4.839313 33 H 4.150611 4.513113 3.650917 5.485966 5.770790 34 H 2.900063 4.132129 4.823935 4.176736 5.126414 35 H 4.571719 3.870866 4.128506 5.593719 5.021163 36 H 3.373489 3.036143 5.372132 4.159167 3.877716 37 H 4.551155 4.660707 4.313692 5.515868 5.606085 38 H 4.047306 2.925770 4.969525 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168203 8.978188 3.405497 1.083817 42 H 3.748998 4.831327 7.131285 4.441382 5.401912 43 H 7.622845 8.392988 2.219316 8.962910 9.643480 44 H 5.862601 4.970525 7.982507 6.447432 5.625534 45 H 9.291743 9.602740 2.749723 10.662270 10.943898 46 H 7.394441 6.676413 2.679860 8.657726 8.040744 47 H 11.294659 11.236329 4.664060 12.665487 12.616453 48 H 9.813441 8.882868 4.639856 11.050970 10.217135 21 22 23 24 25 21 C 0.000000 22 C 6.939870 0.000000 23 C 5.126489 8.897540 0.000000 24 C 7.829243 2.544865 9.850680 0.000000 25 C 2.098493 7.726472 5.711969 7.948397 0.000000 26 C 8.877187 3.035532 11.155165 1.407115 9.067906 27 C 7.977374 3.786964 9.813500 1.406565 7.738824 28 C 9.904011 4.421827 12.262282 2.431996 9.878257 29 C 9.103245 4.971238 11.050374 2.432367 8.668894 30 C 10.013357 5.234326 12.222439 2.813037 9.702592 31 C 11.233161 6.642329 13.495429 4.244751 10.769664 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206484 3.878610 6.150667 4.666772 3.883868 34 H 2.655749 4.670641 5.116852 6.078344 4.152483 35 H 6.452473 4.889331 5.753962 4.937972 6.579964 36 H 6.207439 5.794686 4.346027 6.429292 6.650976 37 H 7.053862 4.629775 5.959655 5.384814 7.646225 38 H 3.704293 5.724640 5.156100 5.649572 3.172739 39 H 4.723204 7.343028 3.376873 7.483342 4.339568 40 H 5.104224 8.546821 2.165152 10.016716 6.404861 41 H 5.822749 9.490290 2.146821 9.898800 5.619298 42 H 1.080736 7.009621 5.209693 8.222032 3.157344 43 H 7.687285 1.079842 9.870386 2.952234 8.541913 44 H 3.143247 8.543540 6.314242 8.509148 1.081153 45 H 9.040797 2.737798 11.398045 2.167582 9.458902 46 H 7.373387 4.053389 8.911940 2.150086 7.029125 47 H 10.757117 5.080139 13.251010 3.414197 10.791255 48 H 9.418689 5.912399 11.202711 3.414756 8.755801 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831151 6.159710 8.101351 7.541876 8.419835 33 H 5.751432 4.969863 6.850343 6.206463 7.053715 34 H 7.111136 6.530325 8.327085 7.835531 8.654857 35 H 6.278484 4.732843 7.223829 5.923401 7.078351 36 H 7.726451 6.404358 8.791232 7.649912 8.764955 37 H 6.548070 5.585553 7.652560 6.843469 7.788465 38 H 6.977997 5.294909 7.828800 6.367334 7.569204 39 H 8.874043 7.086672 9.762547 8.163986 9.453067 40 H 11.187050 10.279573 12.426379 11.612954 12.629386 41 H 11.281850 9.556428 12.219914 10.639984 11.934481 42 H 9.202212 8.531784 10.309913 9.714358 10.550356 43 H 2.925389 4.330673 4.264608 5.333173 5.312876 44 H 9.625761 8.149275 10.322725 8.955523 10.020551 45 H 1.084447 3.408720 2.132061 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371003 3.258471 0.000000 34 H 10.015320 2.626677 1.778357 0.000000 35 H 8.323588 3.063800 4.285344 4.772424 0.000000 36 H 10.048717 2.501088 4.735473 4.551944 1.775492 37 H 9.102872 2.479090 4.868257 4.902488 1.773788 38 H 8.734746 4.050846 2.617917 3.475170 3.509056 39 H 10.603454 4.332202 4.555523 4.593097 3.573699 40 H 13.989387 4.506356 6.160430 4.656749 6.460751 41 H 13.082480 5.818783 6.625668 6.125802 5.584103 42 H 11.816766 4.953044 3.588876 2.556543 6.884704 43 H 6.650397 5.160836 4.728040 5.461423 5.941637 44 H 10.988792 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864850 5.947478 7.128792 6.743577 46 H 4.604688 5.593547 4.493836 6.030780 3.873477 47 H 2.681454 8.978772 7.732652 9.162519 8.243674 48 H 2.681888 8.068775 6.699167 8.358014 6.136566 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195156 4.736509 2.437528 0.000000 40 H 4.958318 6.157152 6.085677 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381971 4.737898 43 H 6.825423 5.583469 6.725468 8.406026 9.388533 44 H 7.341776 8.396520 3.699606 4.735679 7.230592 45 H 8.036352 6.761543 7.502146 9.376740 11.223366 46 H 5.574381 4.970645 4.392945 6.073587 9.528909 47 H 9.776820 8.567576 8.855641 10.818035 13.326396 48 H 7.894935 7.254231 6.452431 8.137912 11.955074 41 42 43 44 45 41 H 0.000000 42 H 6.270887 0.000000 43 H 10.536961 7.685628 0.000000 44 H 5.904995 4.173174 9.360450 0.000000 45 H 11.717492 9.243546 2.261374 10.098995 0.000000 46 H 8.541907 7.991333 4.803787 7.415994 4.302299 47 H 13.269026 11.115761 4.711869 11.241865 2.453858 48 H 10.584803 10.119141 6.354715 8.923475 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374975885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3069 357. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3163 596. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000570 -0.000002471 -0.000001928 2 9 0.000000344 -0.000002373 -0.000000590 3 9 -0.000000098 0.000000566 -0.000000104 4 8 -0.000000202 0.000001287 0.000000464 5 7 -0.000000052 -0.000000867 0.000002581 6 7 0.000000108 0.000000090 -0.000001208 7 7 -0.000000650 -0.000000075 0.000003164 8 7 -0.000000504 -0.000001104 0.000004668 9 7 -0.000000394 0.000002911 -0.000000025 10 6 -0.000000001 -0.000000029 0.000000256 11 6 0.000000202 -0.000000356 -0.000001468 12 6 0.000000078 -0.000001131 0.000001194 13 6 -0.000000043 0.000000106 -0.000000160 14 6 0.000000199 0.000000828 -0.000002600 15 6 0.000000377 -0.000001141 -0.000001506 16 6 0.000000144 -0.000001086 -0.000000224 17 6 -0.000000264 0.000001420 0.000000320 18 6 0.000000247 -0.000000809 -0.000001217 19 6 0.000000143 -0.000000921 -0.000000346 20 6 -0.000000279 0.000001584 0.000000326 21 6 -0.000000136 -0.000002181 0.000003393 22 6 0.000000525 -0.000002398 -0.000001702 23 6 0.000000067 0.000000459 -0.000000128 24 6 0.000000149 -0.000000005 -0.000001106 25 6 -0.000000342 0.000000032 0.000004753 26 6 0.000000384 -0.000000678 -0.000001259 27 6 -0.000000110 0.000001465 -0.000000732 28 6 0.000000074 0.000000049 -0.000001031 29 6 -0.000000172 0.000002177 -0.000000267 30 6 -0.000000123 0.000001510 -0.000000553 31 6 -0.000000353 0.000002251 -0.000000283 32 1 0.000000445 -0.000001314 -0.000001856 33 1 -0.000000016 -0.000001312 0.000001272 34 1 0.000000210 -0.000002368 0.000000793 35 1 0.000000023 0.000001823 -0.000002167 36 1 0.000000136 0.000001222 -0.000002564 37 1 0.000000347 0.000000587 -0.000003600 38 1 -0.000000335 0.000001296 0.000001609 39 1 -0.000000364 0.000002321 0.000000610 40 1 0.000000325 -0.000001851 -0.000000609 41 1 -0.000000428 0.000002635 0.000000515 42 1 -0.000000064 -0.000002929 0.000003169 43 1 0.000000648 -0.000003025 -0.000001960 44 1 -0.000000785 0.000000860 0.000005373 45 1 0.000000425 -0.000001829 -0.000001642 46 1 -0.000000202 0.000001947 -0.000000458 47 1 0.000000203 -0.000000478 -0.000001173 48 1 -0.000000454 0.000003306 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005373 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000052 Search for a local minimum. Step number 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= -1.82D-11 DEPred=-1.45D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.79596870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -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 0.000322 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.264039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785098 2.573019 2 9 0 -3.575948 -1.125949 1.748583 3 9 0 -7.051384 -1.125029 -1.411093 4 8 0 -0.882146 0.266436 -1.285298 5 7 0 -2.115592 2.064145 0.705493 6 7 0 1.549895 -1.023391 0.242611 7 7 0 -1.794345 2.768364 -0.416006 8 7 0 -3.442148 3.817354 0.726048 9 7 0 8.661452 1.011315 -1.651987 10 6 0 -1.571929 -0.220248 -0.149365 11 6 0 -0.893978 -1.578997 0.258537 12 6 0 -1.436427 0.809748 1.008314 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817069 -2.549940 -0.934174 15 6 0 0.478253 -1.405636 0.870549 16 6 0 -3.986882 -0.904011 0.469162 17 6 0 -3.548262 -0.266491 -1.777162 18 6 0 2.663828 -0.995032 1.065037 19 6 0 -5.327199 -1.132321 0.191429 20 6 0 -4.886031 -0.481847 -2.108336 21 6 0 -3.098638 2.706286 1.366347 22 6 0 2.423533 -1.376951 2.363749 23 6 0 -5.753533 -0.911340 -1.112619 24 6 0 3.958284 -0.571921 0.500203 25 6 0 -2.620978 3.804830 -0.356649 26 6 0 5.141469 -0.594465 1.261477 27 6 0 4.024917 -0.131213 -0.833873 28 6 0 6.350355 -0.188784 0.714237 29 6 0 5.229242 0.276406 -1.392259 30 6 0 6.403532 0.251205 -0.620690 31 6 0 7.648659 0.670282 -1.189757 32 1 0 -1.535274 -2.019413 1.026518 33 1 0 -0.376976 1.023145 1.163583 34 1 0 -1.864332 0.423988 1.932567 35 1 0 -0.165981 -2.147815 -1.711258 36 1 0 -1.809391 -2.719937 -1.358764 37 1 0 -0.415367 -3.512146 -0.605486 38 1 0 -1.066905 1.224721 -1.353728 39 1 0 -2.850954 0.060742 -2.538580 40 1 0 -6.007421 -1.468681 0.964107 41 1 0 -5.253115 -0.322715 -3.115602 42 1 0 -3.519734 2.338881 2.291378 43 1 0 3.112718 -1.438320 3.192794 44 1 0 -2.623613 4.572572 -1.117869 45 1 0 5.124527 -0.935524 2.290757 46 1 0 3.116992 -0.112110 -1.424289 47 1 0 7.255039 -0.211828 1.311672 48 1 0 5.267166 0.615168 -2.421817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463832 0.000000 3 F 8.794696 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155653 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343476 8.759398 3.148489 4.814865 7 N 6.016606 4.798461 6.617036 2.801324 1.362676 8 N 7.243455 5.049725 6.482369 4.817483 2.198617 9 N 9.385264 12.879664 15.859231 9.579644 11.082005 10 C 3.912037 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743191 2.978670 6.412849 2.421378 1.458243 13 C 5.064398 2.381494 4.152692 2.433211 2.950442 14 C 3.921300 4.103212 6.412839 2.838925 5.066009 15 C 1.767061 4.157610 7.872742 3.048637 4.335280 16 C 5.267604 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278470 10.026638 4.437264 5.686008 19 C 6.570218 2.343426 2.353921 4.888326 4.560271 20 C 7.450219 4.123955 2.364018 4.155528 4.698408 21 C 6.043808 3.880717 6.165822 4.230476 1.347388 22 C 1.724365 6.036159 10.202301 5.190740 5.932504 23 C 7.535933 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657027 11.188019 5.226914 6.624421 25 C 7.160305 5.445783 6.711472 4.050451 2.100844 26 C 4.724800 8.747178 12.493590 6.596299 7.748694 27 C 4.999352 8.088989 11.135766 4.943802 6.700380 28 C 6.102536 10.023953 13.601477 7.517609 8.760594 29 C 6.319481 9.453194 12.360346 6.112333 7.844945 30 C 6.795676 10.348915 13.548192 7.315944 8.810276 31 C 8.223335 11.741044 14.810922 8.540894 10.043676 32 H 2.778626 2.341796 6.096666 3.316048 4.137060 33 H 3.341913 3.897982 7.469360 2.612436 2.077573 34 H 3.490576 2.316417 6.362784 3.368110 2.063723 35 H 4.398456 4.964130 6.967422 2.554005 5.232808 36 H 4.789700 3.913710 5.479503 3.127875 5.219421 37 H 3.803959 4.607044 7.098172 3.867520 5.975320 38 H 5.274527 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507870 2.342911 3.883090 40 H 6.964491 2.577775 2.617161 5.859940 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490166 42 H 5.950939 3.507540 6.178958 4.903520 2.135913 43 H 2.456338 6.849933 11.162566 6.238465 6.766768 44 H 8.093218 6.449546 7.221758 4.647962 3.142443 45 H 4.454132 8.719431 12.727623 7.093166 7.995648 46 H 4.932210 7.475991 10.218711 4.019419 6.054089 47 H 6.799630 10.878272 14.591817 8.554927 9.662102 48 H 7.142310 9.930982 12.481848 6.263173 8.147681 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674201 12.650140 0.000000 10 C 3.247225 3.008715 4.535008 10.416175 0.000000 11 C 2.506286 4.490570 5.986012 10.082960 1.572323 12 C 3.586756 2.448054 3.626055 10.444376 1.555466 13 C 4.697321 3.474567 4.468209 11.870329 1.542535 14 C 3.052490 5.432119 7.084476 10.150870 2.571615 15 C 1.299551 4.923637 6.532232 8.897729 2.578491 16 C 5.542696 4.367731 4.759622 12.967194 2.584977 17 C 5.535665 3.760227 4.791149 12.277034 2.560811 18 C 1.384932 6.019298 7.781833 6.883251 4.474003 19 C 6.878147 5.297676 5.323393 14.271500 3.879442 20 C 6.873235 4.794410 5.348051 13.637159 3.858662 21 C 6.064827 2.209483 1.327574 12.258996 3.632193 22 C 2.321093 6.534613 8.004316 7.793689 4.859776 23 C 7.428948 5.449832 5.575280 14.552640 4.346410 24 C 2.463842 6.714885 8.607156 5.409099 5.579325 25 C 6.408354 1.327067 1.358938 11.695078 4.164699 26 C 3.757855 7.888478 9.665884 4.843251 6.870242 27 C 2.842628 6.515057 8.589621 4.844805 5.639252 28 C 4.895244 8.738324 10.580283 3.518583 7.969277 29 C 4.230824 7.516229 9.603049 3.519605 6.931622 30 C 5.091923 8.578063 10.557865 2.596063 8.003274 31 C 6.489617 9.704172 11.686760 1.164349 9.321733 32 H 3.335391 5.007075 6.147706 10.969637 2.149660 33 H 2.957927 2.747695 4.170650 9.466824 2.167435 34 H 4.075267 3.319155 3.931936 11.134905 2.198860 35 H 2.833048 5.338357 7.228898 9.375884 2.851616 36 H 4.089923 5.568703 7.053262 11.119657 2.787019 37 H 3.282594 6.432907 8.040893 10.195367 3.518846 38 H 3.801309 1.947132 4.085216 9.735268 1.947685 39 H 5.317691 3.599021 5.011929 11.585558 2.724556 40 H 7.604726 6.132477 5.880430 15.105303 4.740464 41 H 7.619021 5.367092 5.931109 14.054785 4.728656 42 H 6.418992 3.239036 2.154567 12.872212 4.037365 43 H 3.364248 7.402628 8.756324 7.762801 5.882146 44 H 7.112235 2.106055 2.154156 11.845697 5.001517 45 H 4.120754 8.301574 9.920992 5.643160 7.162984 46 H 2.462678 5.782300 7.942730 5.661711 4.860361 47 H 5.860904 9.682859 11.445832 3.501049 8.947070 48 H 4.858205 7.650128 9.798734 3.502963 7.255011 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092482 0.000000 15 C 1.512492 2.931367 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837467 4.511117 17 C 3.593322 3.657460 1.400548 3.658440 4.951853 18 C 3.694516 4.480240 5.950371 4.304791 2.232299 19 C 4.456172 4.424594 2.458227 4.859825 5.851425 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672471 6.174615 5.472465 22 C 3.934288 4.638766 6.242211 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204377 6.558388 24 C 4.961558 5.591967 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730871 8.383479 6.644467 4.749358 27 C 5.242611 5.839978 7.099692 5.413421 4.136186 28 C 7.390583 7.856050 9.488039 7.724265 5.998894 29 C 6.607683 7.104812 8.370357 6.689989 5.524623 30 C 7.574717 8.026866 9.489833 7.751242 6.330706 31 C 8.951730 9.348249 10.790280 9.061110 7.743966 32 H 1.093170 2.830946 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166678 2.591576 34 H 2.784944 1.089108 2.836165 4.261363 3.156440 35 H 2.175690 4.213940 3.563851 1.090633 2.762534 36 H 2.180685 4.266244 2.720827 1.092648 3.454061 37 H 2.170869 4.725007 4.033389 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806115 3.775407 39 H 3.787131 3.891318 2.134659 3.677835 4.985584 40 H 5.163070 5.107561 3.433475 5.631372 6.486656 41 H 5.653772 5.732039 3.432499 5.421961 7.064751 42 H 5.135835 2.885250 3.971681 6.450516 5.658981 43 H 4.968226 5.524535 7.246713 5.806099 3.512022 44 H 6.536661 4.482065 5.098841 7.350342 7.022418 45 H 6.384855 6.909179 8.651814 6.950473 4.881173 46 H 4.590376 5.244141 6.256776 4.654037 3.728597 47 H 8.329749 8.756553 10.470768 8.698823 6.895258 48 H 7.068123 7.532717 8.616767 7.017757 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677972 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349852 6.855404 4.591494 5.043054 22 C 6.701235 7.351367 1.374866 8.053115 8.615711 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850345 1.474339 9.307501 9.221416 25 C 4.972005 4.410597 7.279357 5.656808 5.155043 26 C 9.167900 9.211532 2.517488 10.536949 10.579182 27 C 8.153775 7.632898 2.490905 9.461265 9.008451 28 C 10.364848 10.207630 3.789930 11.727269 11.589183 29 C 9.476034 8.802696 3.773090 10.767127 10.168897 30 C 10.511089 10.032130 4.287209 11.839920 11.410727 31 C 11.858172 11.251383 5.718908 13.173076 12.621001 32 H 2.750482 3.871109 4.322418 3.982838 4.839318 33 H 4.150611 4.513114 3.650923 5.485966 5.770791 34 H 2.900061 4.132127 4.823947 4.176734 5.126412 35 H 4.571714 3.870859 4.128504 5.593712 5.021155 36 H 3.373480 3.036137 5.372132 4.159158 3.877708 37 H 4.551150 4.660701 4.313694 5.515862 5.606078 38 H 4.047307 2.925772 4.969517 5.108156 4.250592 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749006 4.831335 7.131293 4.441392 5.401922 43 H 7.622859 8.392991 2.219315 8.962925 9.643485 44 H 5.862604 4.970530 7.982502 6.447437 5.625541 45 H 9.291769 9.602751 2.749721 10.662292 10.943907 46 H 7.394410 6.676374 2.679861 8.657698 8.040709 47 H 11.294677 11.236333 4.664060 12.665502 12.616455 48 H 9.813413 8.882830 4.639856 11.050943 10.217100 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126497 8.897547 0.000000 24 C 7.829240 2.544865 9.850675 0.000000 25 C 2.098493 7.726481 5.711975 7.948385 0.000000 26 C 8.877236 3.035534 11.155171 1.407115 9.067950 27 C 7.977305 3.786962 9.813480 1.406565 7.738739 28 C 9.904046 4.421827 12.262284 2.431996 9.878287 29 C 9.103176 4.971236 11.050353 2.432367 8.668807 30 C 10.013339 5.234325 12.222428 2.813037 9.702563 31 C 11.233137 6.642327 13.495416 4.244750 10.769628 32 H 4.989171 4.227658 4.857721 5.705385 6.083889 33 H 3.206481 3.878622 6.150667 4.666775 3.883866 34 H 2.655749 4.670662 5.116850 6.078352 4.152483 35 H 6.452475 4.889325 5.753954 4.937972 6.579966 36 H 6.207438 5.794684 4.346017 6.429293 6.650976 37 H 7.053863 4.629770 5.959648 5.384821 7.646226 38 H 3.704292 5.724639 5.156101 5.649558 3.172738 39 H 4.723209 7.343024 3.376873 7.483328 4.339574 40 H 5.104230 8.546835 2.165152 10.016719 6.404866 41 H 5.822757 9.490291 2.146821 9.898789 5.619306 42 H 1.080737 7.009641 5.209703 8.222033 3.157343 43 H 7.687302 1.079842 9.870395 2.952232 8.541922 44 H 3.143247 8.543546 6.314248 8.509133 1.081153 45 H 9.040893 2.737800 11.398059 2.167582 9.458993 46 H 7.373267 4.053386 8.911910 2.150086 7.028981 47 H 10.757183 5.080141 13.251017 3.414197 10.791317 48 H 9.418579 5.912397 11.202680 3.414756 8.755665 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751476 4.969812 6.850376 6.206418 7.053708 34 H 7.111178 6.530290 8.327118 7.835499 8.654857 35 H 6.278461 4.732876 7.223812 5.923431 7.078357 36 H 7.726432 6.404385 8.791218 7.649938 8.764961 37 H 6.548041 5.585606 7.652541 6.843519 7.788480 38 H 6.978012 5.294852 7.828807 6.367280 7.569181 39 H 8.874039 7.086641 9.762539 8.163954 9.453046 40 H 11.187066 10.279560 12.426391 11.612941 12.629384 41 H 11.281846 9.556403 12.219906 10.639956 11.934462 42 H 9.202263 8.531724 10.309952 9.714297 10.550343 43 H 2.925391 4.330669 4.264607 5.333168 5.312873 44 H 9.625802 8.149184 10.322753 8.955427 10.020516 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370994 3.258466 0.000000 34 H 10.015317 2.626673 1.778357 0.000000 35 H 8.323595 3.063800 4.285349 4.772424 0.000000 36 H 10.048725 2.501089 4.735474 4.551938 1.775492 37 H 9.102889 2.479090 4.868259 4.902486 1.773788 38 H 8.734721 4.050845 2.617917 3.475169 3.509059 39 H 10.603431 4.332203 4.555524 4.593095 3.573691 40 H 13.989382 4.506362 6.160430 4.656748 6.460745 41 H 13.082458 5.818788 6.625670 6.125801 5.584094 42 H 11.816747 4.953047 3.588873 2.556544 6.884708 43 H 6.650393 5.160838 4.728052 5.461446 5.941631 44 H 10.988750 7.016919 4.780255 5.205038 7.180228 45 H 4.589536 6.864842 5.947557 7.128865 6.743533 46 H 4.604688 5.593554 4.493740 6.030711 3.873546 47 H 2.681454 8.978768 7.732705 9.162570 8.243645 48 H 2.681888 8.068781 6.699095 8.357959 6.136616 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736504 2.437530 0.000000 40 H 4.958309 6.157146 6.085678 4.956938 0.000000 41 H 4.548888 6.314821 4.798241 2.500074 4.304213 42 H 6.468419 7.229346 4.532606 5.381977 4.737907 43 H 6.825421 5.583464 6.725467 8.406023 9.388551 44 H 7.341776 8.396521 3.699605 4.735685 7.230596 45 H 8.036314 6.761481 7.502183 9.376745 11.223391 46 H 5.574433 4.970739 4.392846 6.073542 9.528884 47 H 9.776795 8.567539 8.855664 10.818033 13.326414 48 H 7.894977 7.254306 6.452350 8.137868 11.955050 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685650 0.000000 44 H 5.905003 4.173174 9.360457 0.000000 45 H 11.717496 9.243645 2.261382 10.099086 0.000000 46 H 8.541873 7.991225 4.803781 7.415841 4.302299 47 H 13.269023 11.115829 4.711871 11.241927 2.453860 48 H 10.584766 10.119042 6.354709 8.923325 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375697609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2264 2106. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000640 -0.000002925 -0.000001953 2 9 0.000000433 -0.000002356 -0.000000641 3 9 -0.000000046 0.000000570 -0.000000106 4 8 -0.000000279 0.000001233 0.000000581 5 7 -0.000000418 -0.000001112 0.000002591 6 7 0.000000224 -0.000000256 -0.000001290 7 7 -0.000000219 0.000000485 0.000003648 8 7 -0.000000446 -0.000001381 0.000004878 9 7 -0.000000357 0.000002908 -0.000000086 10 6 -0.000000038 -0.000000083 -0.000000132 11 6 0.000000285 -0.000000482 -0.000001505 12 6 -0.000000063 -0.000001431 0.000001161 13 6 -0.000000017 0.000000076 0.000000261 14 6 0.000000193 0.000000950 -0.000002448 15 6 0.000000177 -0.000000598 -0.000001389 16 6 0.000000268 -0.000000985 -0.000000401 17 6 -0.000000140 0.000001436 0.000000378 18 6 0.000000337 -0.000000808 -0.000001483 19 6 0.000000211 -0.000000935 -0.000000342 20 6 -0.000000201 0.000001640 0.000000198 21 6 -0.000000111 -0.000001732 0.000003578 22 6 0.000000462 -0.000002046 -0.000001735 23 6 -0.000000198 0.000000370 0.000000032 24 6 0.000000151 -0.000000047 -0.000001038 25 6 -0.000000641 -0.000000084 0.000004163 26 6 0.000000072 -0.000000702 -0.000001294 27 6 -0.000000105 0.000001356 -0.000000480 28 6 0.000000165 0.000000079 -0.000001001 29 6 -0.000000291 0.000002187 -0.000000451 30 6 -0.000000153 0.000001500 -0.000000554 31 6 -0.000000215 0.000002300 -0.000000236 32 1 0.000000354 -0.000001333 -0.000001840 33 1 0.000000060 -0.000001329 0.000001236 34 1 0.000000218 -0.000002309 0.000000853 35 1 0.000000029 0.000001777 -0.000002198 36 1 0.000000187 0.000001194 -0.000002563 37 1 0.000000394 0.000000577 -0.000003638 38 1 -0.000000394 0.000001280 0.000001523 39 1 -0.000000408 0.000002358 0.000000527 40 1 0.000000313 -0.000001842 -0.000000635 41 1 -0.000000400 0.000002646 0.000000485 42 1 0.000000090 -0.000002934 0.000003032 43 1 0.000000619 -0.000003046 -0.000001820 44 1 -0.000000786 0.000000865 0.000005396 45 1 0.000000464 -0.000001775 -0.000001647 46 1 -0.000000208 0.000001926 -0.000000479 47 1 0.000000213 -0.000000459 -0.000001161 48 1 -0.000000423 0.000003278 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005396 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000057 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= 4.55D-12 DEPred=-2.26D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.06281094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 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 0.000038 0.000004 NO Predicted change in Energy=-1.528473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785097 2.573006 2 9 0 -3.575938 -1.125961 1.748578 3 9 0 -7.051388 -1.125027 -1.411081 4 8 0 -0.882153 0.266450 -1.285303 5 7 0 -2.115594 2.064143 0.705507 6 7 0 1.549898 -1.023391 0.242601 7 7 0 -1.794352 2.768374 -0.415987 8 7 0 -3.442164 3.817342 0.726075 9 7 0 8.661468 1.011284 -1.651982 10 6 0 -1.571930 -0.220243 -0.149371 11 6 0 -0.893976 -1.578994 0.258520 12 6 0 -1.436425 0.809746 1.008315 13 6 0 -3.058004 -0.467615 -0.480734 14 6 0 -0.817062 -2.549926 -0.934200 15 6 0 0.478254 -1.405634 0.870535 16 6 0 -3.986878 -0.904014 0.469162 17 6 0 -3.548270 -0.266477 -1.777160 18 6 0 2.663828 -0.995029 1.065031 19 6 0 -5.327196 -1.132326 0.191433 20 6 0 -4.886040 -0.481834 -2.108329 21 6 0 -3.098644 2.706273 1.366366 22 6 0 2.423527 -1.376946 2.363743 23 6 0 -5.753537 -0.911337 -1.112612 24 6 0 3.958287 -0.571921 0.500202 25 6 0 -2.620994 3.804831 -0.356624 26 6 0 5.141457 -0.594402 1.261500 27 6 0 4.024937 -0.131281 -0.833896 28 6 0 6.350346 -0.188729 0.714262 29 6 0 5.229266 0.276329 -1.392281 30 6 0 6.403541 0.251191 -0.620688 31 6 0 7.648673 0.670259 -1.189752 32 1 0 -1.535272 -2.019418 1.026496 33 1 0 -0.376973 1.023144 1.163578 34 1 0 -1.864323 0.423979 1.932568 35 1 0 -0.165975 -2.147792 -1.711281 36 1 0 -1.809383 -2.719923 -1.358792 37 1 0 -0.415355 -3.512133 -0.605521 38 1 0 -1.066915 1.224735 -1.353727 39 1 0 -2.850967 0.060764 -2.538579 40 1 0 -6.007414 -1.468693 0.964112 41 1 0 -5.253128 -0.322696 -3.115593 42 1 0 -3.519736 2.338858 2.291395 43 1 0 3.112708 -1.438318 3.192792 44 1 0 -2.623636 4.572580 -1.117838 45 1 0 5.124501 -0.935401 2.290800 46 1 0 3.117024 -0.112226 -1.424331 47 1 0 7.255019 -0.211723 1.311716 48 1 0 5.267203 0.615038 -2.421856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463813 0.000000 3 F 8.794684 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155640 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759402 3.148500 4.814871 7 N 6.016597 4.798462 6.617040 2.801328 1.362676 8 N 7.243441 5.049718 6.482356 4.817481 2.198617 9 N 9.385265 12.879664 15.859247 9.579663 11.082028 10 C 3.912031 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743179 2.978669 6.412849 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950441 14 C 3.921304 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157601 7.872739 3.048641 4.335278 16 C 5.267590 1.361999 3.602135 3.753325 3.516749 17 C 6.308914 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278460 10.026637 4.437272 5.686006 19 C 6.570203 2.343426 2.353921 4.888326 4.560271 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043792 3.880711 6.165814 4.230475 1.347388 22 C 1.724365 6.036141 10.202293 5.190743 5.932492 23 C 7.535922 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657019 11.188023 5.226926 6.624425 25 C 7.160295 5.445779 6.711466 4.050451 2.100844 26 C 4.724799 8.747158 12.493587 6.596298 7.748663 27 C 4.999353 8.088997 11.135783 4.943834 6.700431 28 C 6.102536 10.023937 13.601478 7.517612 8.760573 29 C 6.319482 9.453202 12.360365 6.112363 7.844996 30 C 6.795677 10.348912 13.548203 7.315961 8.810292 31 C 8.223336 11.741042 14.810936 8.540912 10.043696 32 H 2.778626 2.341791 6.096659 3.316047 4.137062 33 H 3.341905 3.897981 7.469359 2.612434 2.077573 34 H 3.490556 2.316418 6.362787 3.368110 2.063723 35 H 4.398462 4.964132 6.967430 2.554003 5.232807 36 H 4.789703 3.913717 5.479511 3.127872 5.219424 37 H 3.803967 4.607047 7.098178 3.867518 5.975321 38 H 5.274527 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964474 2.577775 2.617161 5.859939 5.262515 41 H 8.406659 5.207530 2.604387 4.775194 5.490166 42 H 5.950919 3.507532 6.178948 4.903518 2.135913 43 H 2.456337 6.849913 11.162555 6.238468 6.766754 44 H 8.093211 6.449542 7.221752 4.647963 3.142443 45 H 4.454132 8.719401 12.727614 7.093155 7.995586 46 H 4.932212 7.476011 10.218735 4.019470 6.054178 47 H 6.799630 10.878249 14.591813 8.554924 9.662062 48 H 7.142311 9.930999 12.481874 6.263214 8.147761 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970447 2.262725 0.000000 9 N 7.635691 10.674232 12.650179 0.000000 10 C 3.247230 3.008718 4.535005 10.416187 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586759 2.448054 3.626055 10.444388 1.555467 13 C 4.697325 3.474570 4.468201 11.870341 1.542534 14 C 3.052485 5.432122 7.084474 10.150860 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542696 4.367733 4.759613 12.967201 2.584976 17 C 5.535672 3.760231 4.791139 12.277054 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474005 19 C 6.878147 5.297679 5.323382 14.271509 3.879441 20 C 6.873242 4.794414 5.348040 13.637179 3.858661 21 C 6.064832 2.209483 1.327574 12.259023 3.632191 22 C 2.321093 6.534606 8.004306 7.793690 4.859772 23 C 7.428952 5.449835 5.575268 14.552655 4.346410 24 C 2.463842 6.714895 8.607166 5.409099 5.579330 25 C 6.408365 1.327067 1.358938 11.695119 4.164698 26 C 3.757856 7.888451 9.665853 4.843252 6.870235 27 C 2.842627 6.515119 8.589687 4.844805 5.639274 28 C 4.895245 8.738307 10.580264 3.518584 7.969273 29 C 4.230823 7.516292 9.603119 3.519605 6.931643 30 C 5.091923 8.578086 10.557893 2.596063 8.003283 31 C 6.489618 9.704200 11.686795 1.164350 9.321743 32 H 3.335391 5.007078 6.147703 10.969636 2.149660 33 H 2.957928 2.747692 4.170653 9.466834 2.167434 34 H 4.075264 3.319155 3.931936 11.134910 2.198861 35 H 2.833046 5.338359 7.228896 9.375875 2.851616 36 H 4.089920 5.568708 7.053260 11.119649 2.787021 37 H 3.282585 6.432909 8.040891 10.195348 3.518847 38 H 3.801322 1.947136 4.085216 9.735295 1.947684 39 H 5.317703 3.599026 5.011921 11.585582 2.724557 40 H 7.604724 6.132479 5.880419 15.105308 4.740463 41 H 7.619029 5.367096 5.931097 14.054809 4.728656 42 H 6.418993 3.239036 2.154567 12.872234 4.037361 43 H 3.364248 7.402619 8.756312 7.762804 5.882142 44 H 7.112248 2.106055 2.154156 11.845747 5.001516 45 H 4.120758 8.301515 9.920921 5.643160 7.162965 46 H 2.462675 5.782406 7.942839 5.661711 4.860399 47 H 5.860906 9.682821 11.445787 3.501050 8.947060 48 H 4.858203 7.650224 9.798842 3.502963 7.255042 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593323 3.657460 1.400548 3.658445 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859830 5.851420 20 C 4.768890 4.825090 2.447648 4.712979 6.205053 21 C 4.944836 2.547153 3.672465 6.174613 5.472461 22 C 3.934287 4.638754 6.242205 4.770087 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591967 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196922 6.730844 8.383473 6.644480 4.749359 27 C 5.242609 5.840013 7.099712 5.413396 4.136185 28 C 7.390584 7.856031 9.488037 7.724274 5.998895 29 C 6.607682 7.104846 8.370377 6.689965 5.524622 30 C 7.574717 8.026874 9.489843 7.751235 6.330706 31 C 8.951730 9.348260 10.790292 9.061101 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156432 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775412 39 H 3.787133 3.891318 2.134660 3.677839 4.985589 40 H 5.163068 5.107560 3.433475 5.631377 6.486649 41 H 5.653771 5.732038 3.432499 5.421966 7.064752 42 H 5.135831 2.885249 3.971674 6.450513 5.658974 43 H 4.968225 5.524522 7.246706 5.806102 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022420 45 H 6.384860 6.909128 8.651798 6.950502 4.881176 46 H 4.590372 5.244206 6.256808 4.653992 3.728595 47 H 8.329752 8.756520 10.470759 8.698840 6.895260 48 H 7.068120 7.532770 8.616796 7.017720 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824671 4.349846 6.855401 4.591487 5.043046 22 C 6.701224 7.351366 1.374866 8.053103 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850354 1.474339 9.307501 9.221424 25 C 4.972000 4.410591 7.279362 5.656802 5.155036 26 C 9.167888 9.211533 2.517488 10.536939 10.579183 27 C 8.153789 7.632921 2.490904 9.461278 9.008473 28 C 10.364840 10.207635 3.789930 11.727263 11.589189 29 C 9.476048 8.802721 3.773090 10.767142 10.168921 30 C 10.511094 10.032146 4.287210 11.839926 11.410743 31 C 11.858178 11.251402 5.718908 13.173084 12.621019 32 H 2.750477 3.871104 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650919 5.485966 5.770790 34 H 2.900063 4.132129 4.823936 4.176736 5.126414 35 H 4.571719 3.870866 4.128506 5.593718 5.021163 36 H 3.373489 3.036142 5.372131 4.159167 3.877715 37 H 4.551154 4.660706 4.313691 5.515868 5.606084 38 H 4.047306 2.925770 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671857 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168204 8.978188 3.405497 1.083817 42 H 3.748997 4.831327 7.131286 4.441381 5.401913 43 H 7.622845 8.392988 2.219316 8.962910 9.643480 44 H 5.862600 4.970525 7.982510 6.447431 5.625534 45 H 9.291748 9.602745 2.749722 10.662273 10.943902 46 H 7.394435 6.676408 2.679860 8.657721 8.040740 47 H 11.294663 11.236333 4.664060 12.665491 12.616456 48 H 9.813436 8.882864 4.639856 11.050966 10.217132 21 22 23 24 25 21 C 0.000000 22 C 6.939871 0.000000 23 C 5.126489 8.897540 0.000000 24 C 7.829244 2.544865 9.850680 0.000000 25 C 2.098493 7.726474 5.711968 7.948399 0.000000 26 C 8.877202 3.035533 11.155167 1.407115 9.067923 27 C 7.977360 3.786964 9.813497 1.406565 7.738810 28 C 9.904024 4.421827 12.262284 2.431996 9.878272 29 C 9.103233 4.971238 11.050372 2.432367 8.668881 30 C 10.013358 5.234326 12.222439 2.813037 9.702594 31 C 11.233161 6.642328 13.495430 4.244750 10.769666 32 H 4.989169 4.227658 4.857714 5.705385 6.083888 33 H 3.206484 3.878612 6.150667 4.666774 3.883868 34 H 2.655749 4.670642 5.116852 6.078344 4.152483 35 H 6.452473 4.889330 5.753962 4.937972 6.579965 36 H 6.207438 5.794686 4.346026 6.429291 6.650976 37 H 7.053861 4.629774 5.959654 5.384813 7.646225 38 H 3.704293 5.724641 5.156100 5.649573 3.172739 39 H 4.723204 7.343028 3.376873 7.483343 4.339569 40 H 5.104223 8.546821 2.165152 10.016716 6.404860 41 H 5.822750 9.490290 2.146821 9.898801 5.619299 42 H 1.080736 7.009622 5.209693 8.222033 3.157344 43 H 7.687286 1.079842 9.870386 2.952234 8.541915 44 H 3.143247 8.543542 6.314241 8.509151 1.081153 45 H 9.040823 2.737799 11.398048 2.167582 9.458929 46 H 7.373361 4.053388 8.911936 2.150086 7.029095 47 H 10.757138 5.080140 13.251013 3.414197 10.791278 48 H 9.418667 5.912398 11.202708 3.414756 8.755777 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831150 6.159711 8.101350 7.541877 8.419835 33 H 5.751444 4.969851 6.850353 6.206453 7.053715 34 H 7.111145 6.530316 8.327092 7.835523 8.654857 35 H 6.278478 4.732850 7.223824 5.923407 7.078351 36 H 7.726445 6.404364 8.791227 7.649917 8.764955 37 H 6.548060 5.585563 7.652552 6.843478 7.788465 38 H 6.978005 5.294900 7.828807 6.367327 7.569204 39 H 8.874046 7.086670 9.762550 8.163984 9.453068 40 H 11.187052 10.279570 12.426381 11.612952 12.629386 41 H 11.281852 9.556426 12.219916 10.639982 11.934481 42 H 9.202226 8.531772 10.309925 9.714346 10.550356 43 H 2.925389 4.330672 4.264608 5.333172 5.312876 44 H 9.625779 8.149261 10.322742 8.955510 10.020553 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371002 3.258471 0.000000 34 H 10.015319 2.626677 1.778357 0.000000 35 H 8.323588 3.063800 4.285344 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551943 1.775492 37 H 9.102872 2.479090 4.868257 4.902487 1.773788 38 H 8.734747 4.050846 2.617916 3.475170 3.509056 39 H 10.603455 4.332201 4.555523 4.593098 3.573699 40 H 13.989387 4.506356 6.160430 4.656749 6.460751 41 H 13.082480 5.818782 6.625669 6.125802 5.584102 42 H 11.816766 4.953044 3.588876 2.556543 6.884704 43 H 6.650396 5.160836 4.728041 5.461424 5.941636 44 H 10.988794 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864847 5.947499 7.128808 6.743566 46 H 4.604688 5.593548 4.493812 6.030763 3.873494 47 H 2.681454 8.978770 7.732667 9.162530 8.243666 48 H 2.681888 8.068777 6.699150 8.358001 6.136577 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195155 4.736508 2.437529 0.000000 40 H 4.958318 6.157151 6.085677 4.956938 0.000000 41 H 4.548894 6.314826 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381971 4.737897 43 H 6.825423 5.583468 6.725469 8.406026 9.388533 44 H 7.341775 8.396520 3.699606 4.735680 7.230590 45 H 8.036341 6.761525 7.502159 9.376744 11.223369 46 H 5.574394 4.970666 4.392925 6.073581 9.528904 47 H 9.776812 8.567563 8.855652 10.818039 13.326399 48 H 7.894945 7.254246 6.452417 8.137908 11.955070 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536961 7.685629 0.000000 44 H 5.904996 4.173174 9.360452 0.000000 45 H 11.717494 9.243571 2.261377 10.099024 0.000000 46 H 8.541903 7.991308 4.803786 7.415963 4.302299 47 H 13.269029 11.115780 4.711870 11.241890 2.453859 48 H 10.584800 10.119120 6.354714 8.923449 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375286827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2510 994. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000565 -0.000002492 -0.000001914 2 9 0.000000355 -0.000002387 -0.000000522 3 9 -0.000000054 0.000000574 -0.000000091 4 8 -0.000000188 0.000001253 0.000000464 5 7 0.000000107 -0.000001134 0.000002638 6 7 0.000000089 0.000000076 -0.000001150 7 7 -0.000000651 -0.000000008 0.000003127 8 7 -0.000000343 -0.000001095 0.000004448 9 7 -0.000000411 0.000002912 -0.000000017 10 6 0.000000044 -0.000000051 0.000000294 11 6 0.000000193 -0.000000336 -0.000001429 12 6 0.000000096 -0.000001177 0.000001181 13 6 0.000000010 0.000000123 -0.000000165 14 6 0.000000196 0.000000835 -0.000002580 15 6 0.000000409 -0.000001107 -0.000001586 16 6 0.000000063 -0.000001103 -0.000000246 17 6 -0.000000336 0.000001418 0.000000245 18 6 0.000000198 -0.000000821 -0.000001234 19 6 0.000000112 -0.000000917 -0.000000386 20 6 -0.000000289 0.000001571 0.000000372 21 6 -0.000000228 -0.000001964 0.000003309 22 6 0.000000564 -0.000002376 -0.000001724 23 6 0.000000084 0.000000466 -0.000000144 24 6 0.000000106 -0.000000019 -0.000001134 25 6 -0.000000579 0.000000146 0.000004938 26 6 0.000000425 -0.000000678 -0.000001259 27 6 -0.000000124 0.000001478 -0.000000741 28 6 0.000000093 0.000000043 -0.000001035 29 6 -0.000000217 0.000002168 -0.000000258 30 6 -0.000000118 0.000001497 -0.000000514 31 6 -0.000000299 0.000002267 -0.000000308 32 1 0.000000442 -0.000001315 -0.000001865 33 1 -0.000000013 -0.000001303 0.000001267 34 1 0.000000204 -0.000002358 0.000000802 35 1 0.000000036 0.000001829 -0.000002185 36 1 0.000000124 0.000001216 -0.000002575 37 1 0.000000351 0.000000581 -0.000003603 38 1 -0.000000347 0.000001327 0.000001598 39 1 -0.000000360 0.000002325 0.000000614 40 1 0.000000331 -0.000001849 -0.000000609 41 1 -0.000000419 0.000002635 0.000000528 42 1 -0.000000075 -0.000002974 0.000003233 43 1 0.000000651 -0.000003025 -0.000001947 44 1 -0.000000768 0.000000796 0.000005415 45 1 0.000000422 -0.000001825 -0.000001621 46 1 -0.000000190 0.000001942 -0.000000447 47 1 0.000000188 -0.000000471 -0.000001177 48 1 -0.000000451 0.000003308 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005415 RMS 0.000001479 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 0.000000057 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= 5.91D-12 DEPred=-1.53D-11 R=-3.87D-01 Trust test=-3.87D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.00944239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07130 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00001 -0.00001 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00001 -0.00001 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00001 0.00001 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 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0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13409 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00001 -0.00001 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.151153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785101 2.573021 2 9 0 -3.575950 -1.125946 1.748585 3 9 0 -7.051384 -1.125029 -1.411091 4 8 0 -0.882146 0.266430 -1.285299 5 7 0 -2.115588 2.064145 0.705489 6 7 0 1.549894 -1.023393 0.242613 7 7 0 -1.794340 2.768361 -0.416013 8 7 0 -3.442141 3.817356 0.726039 9 7 0 8.661447 1.011327 -1.651985 10 6 0 -1.571929 -0.220251 -0.149365 11 6 0 -0.893979 -1.578999 0.258540 12 6 0 -1.436426 0.809748 1.008312 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817071 -2.549945 -0.934169 15 6 0 0.478253 -1.405638 0.870551 16 6 0 -3.986883 -0.904009 0.469164 17 6 0 -3.548261 -0.266494 -1.777162 18 6 0 2.663828 -0.995034 1.065038 19 6 0 -5.327200 -1.132318 0.191431 20 6 0 -4.886031 -0.481850 -2.108335 21 6 0 -3.098633 2.706290 1.366340 22 6 0 2.423533 -1.376954 2.363750 23 6 0 -5.753534 -0.911340 -1.112618 24 6 0 3.958283 -0.571921 0.500204 25 6 0 -2.620971 3.804829 -0.356658 26 6 0 5.141472 -0.594482 1.261472 27 6 0 4.024911 -0.131193 -0.833866 28 6 0 6.350356 -0.188798 0.714232 29 6 0 5.229235 0.276428 -1.392252 30 6 0 6.403528 0.251211 -0.620689 31 6 0 7.648655 0.670291 -1.189755 32 1 0 -1.535275 -2.019413 1.026522 33 1 0 -0.376974 1.023144 1.163580 34 1 0 -1.864331 0.423991 1.932566 35 1 0 -0.165982 -2.147822 -1.711254 36 1 0 -1.809393 -2.719941 -1.358759 37 1 0 -0.415369 -3.512151 -0.605480 38 1 0 -1.066903 1.224716 -1.353731 39 1 0 -2.850954 0.060736 -2.538580 40 1 0 -6.007422 -1.468676 0.964110 41 1 0 -5.253114 -0.322720 -3.115602 42 1 0 -3.519730 2.338887 2.291372 43 1 0 3.112718 -1.438321 3.192795 44 1 0 -2.623605 4.572570 -1.117880 45 1 0 5.124532 -0.935558 2.290746 46 1 0 3.116983 -0.112078 -1.424277 47 1 0 7.255043 -0.211855 1.311662 48 1 0 5.267156 0.615206 -2.421805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463835 0.000000 3 F 8.794698 4.697042 0.000000 4 O 4.668649 4.289492 6.325463 0.000000 5 N 5.155656 3.660244 6.246025 2.952354 0.000000 6 N 2.575441 5.343476 8.759398 3.148487 4.814862 7 N 6.016608 4.798463 6.617038 2.801324 1.362676 8 N 7.243458 5.049727 6.482371 4.817482 2.198617 9 N 9.385264 12.879662 15.859228 9.579640 11.081994 10 C 3.912038 2.904927 5.695174 1.415275 2.498960 11 C 2.852930 3.101364 6.395889 2.406073 3.868409 12 C 3.743194 2.978671 6.412849 2.421378 1.458244 13 C 5.064400 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103213 6.412839 2.838925 5.066009 15 C 1.767061 4.157611 7.872742 3.048637 4.335280 16 C 5.267606 1.361998 3.602135 3.753326 3.516750 17 C 6.308920 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278471 10.026638 4.437263 5.686006 19 C 6.570219 2.343426 2.353921 4.888326 4.560272 20 C 7.450220 4.123955 2.364018 4.155527 4.698409 21 C 6.043812 3.880718 6.165823 4.230475 1.347388 22 C 1.724365 6.036160 10.202302 5.190740 5.932505 23 C 7.535934 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657027 11.188018 5.226911 6.624416 25 C 7.160308 5.445784 6.711474 4.050451 2.100844 26 C 4.724800 8.747181 12.493591 6.596300 7.748698 27 C 4.999352 8.088985 11.135763 4.943794 6.700362 28 C 6.102536 10.023955 13.601477 7.517609 8.760596 29 C 6.319480 9.453190 12.360342 6.112325 7.844927 30 C 6.795676 10.348913 13.548190 7.315941 8.810268 31 C 8.223335 11.741042 14.810919 8.540890 10.043666 32 H 2.778626 2.341797 6.096667 3.316048 4.137061 33 H 3.341916 3.897982 7.469360 2.612436 2.077573 34 H 3.490579 2.316418 6.362785 3.368110 2.063723 35 H 4.398455 4.964131 6.967422 2.554005 5.232807 36 H 4.789699 3.913710 5.479504 3.127874 5.219421 37 H 3.803957 4.607045 7.098173 3.867519 5.975320 38 H 5.274529 4.630906 6.429511 0.978330 2.458610 39 H 6.525632 4.507063 4.507870 2.342910 3.883090 40 H 6.964493 2.577775 2.617161 5.859940 5.262517 41 H 8.406666 5.207530 2.604387 4.775194 5.490167 42 H 5.950943 3.507541 6.178959 4.903520 2.135913 43 H 2.456338 6.849935 11.162567 6.238465 6.766768 44 H 8.093221 6.449547 7.221761 4.647962 3.142443 45 H 4.454132 8.719437 12.727625 7.093170 7.995661 46 H 4.932210 7.475984 10.218706 4.019405 6.054061 47 H 6.799630 10.878275 14.591818 8.554929 9.662109 48 H 7.142310 9.930976 12.481842 6.263162 8.147656 6 7 8 9 10 6 N 0.000000 7 N 5.098537 0.000000 8 N 6.970435 2.262725 0.000000 9 N 7.635691 10.674187 12.650125 0.000000 10 C 3.247223 3.008716 4.535008 10.416172 0.000000 11 C 2.506286 4.490570 5.986012 10.082960 1.572323 12 C 3.586754 2.448054 3.626056 10.444369 1.555466 13 C 4.697320 3.474568 4.468210 11.870326 1.542535 14 C 3.052490 5.432119 7.084477 10.150873 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759624 12.967191 2.584977 17 C 5.535664 3.760229 4.791150 12.277031 2.560811 18 C 1.384932 6.019295 7.781830 6.883250 4.474002 19 C 6.878146 5.297678 5.323395 14.271497 3.879442 20 C 6.873235 4.794412 5.348053 13.637155 3.858662 21 C 6.064825 2.209483 1.327574 12.258984 3.632193 22 C 2.321093 6.534613 8.004317 7.793689 4.859776 23 C 7.428948 5.449833 5.575282 14.552637 4.346410 24 C 2.463842 6.714879 8.607150 5.409099 5.579324 25 C 6.408351 1.327067 1.358937 11.695062 4.164700 26 C 3.757854 7.888482 9.665889 4.843251 6.870244 27 C 2.842629 6.515036 8.589600 4.844805 5.639245 28 C 4.895244 8.738324 10.580284 3.518583 7.969277 29 C 4.230824 7.516208 9.603026 3.519605 6.931615 30 C 5.091923 8.578052 10.557854 2.596063 8.003270 31 C 6.489617 9.704160 11.686747 1.164349 9.321730 32 H 3.335392 5.007076 6.147707 10.969637 2.149660 33 H 2.957923 2.747694 4.170650 9.466816 2.167435 34 H 4.075265 3.319156 3.931936 11.134899 2.198859 35 H 2.833049 5.338357 7.228898 9.375886 2.851616 36 H 4.089924 5.568704 7.053262 11.119660 2.787019 37 H 3.282596 6.432907 8.040893 10.195372 3.518846 38 H 3.801306 1.947132 4.085215 9.735260 1.947685 39 H 5.317690 3.599022 5.011929 11.585553 2.724556 40 H 7.604726 6.132478 5.880432 15.105301 4.740464 41 H 7.619020 5.367094 5.931110 14.054782 4.728656 42 H 6.418989 3.239036 2.154567 12.872201 4.037365 43 H 3.364248 7.402627 8.756324 7.762800 5.882147 44 H 7.112231 2.106055 2.154155 11.845679 5.001517 45 H 4.120753 8.301587 9.921008 5.643160 7.162988 46 H 2.462679 5.782268 7.942697 5.661711 4.860350 47 H 5.860903 9.682865 11.445840 3.501049 8.947072 48 H 4.858206 7.650098 9.798701 3.502963 7.255001 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511117 17 C 3.593323 3.657460 1.400548 3.658440 4.951853 18 C 3.694516 4.480238 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859826 5.851426 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672471 6.174615 5.472465 22 C 3.934288 4.638767 6.242211 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204377 6.558388 24 C 4.961558 5.591964 7.085293 5.364141 3.597617 25 C 5.687405 3.498113 4.296537 6.631042 6.185483 26 C 6.196920 6.730875 8.383481 6.644464 4.749358 27 C 5.242612 5.839965 7.099687 5.413428 4.136186 28 C 7.390582 7.856051 9.488040 7.724263 5.998894 29 C 6.607684 7.104799 8.370352 6.689995 5.524623 30 C 7.574717 8.026860 9.489830 7.751245 6.330706 31 C 8.951730 9.348242 10.790277 9.061112 7.743966 32 H 1.093170 2.830946 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480527 4.166677 2.591575 34 H 2.784944 1.089108 2.836165 4.261363 3.156440 35 H 2.175690 4.213939 3.563851 1.090633 2.762534 36 H 2.180685 4.266244 2.720827 1.092648 3.454061 37 H 2.170869 4.725007 4.033389 1.093271 2.722980 38 H 3.238848 2.426518 2.755107 3.806115 3.775407 39 H 3.787131 3.891317 2.134659 3.677835 4.985583 40 H 5.163071 5.107561 3.433475 5.631373 6.486656 41 H 5.653772 5.732039 3.432499 5.421961 7.064751 42 H 5.135836 2.885250 3.971681 6.450517 5.658982 43 H 4.968226 5.524536 7.246714 5.806099 3.512022 44 H 6.536661 4.482065 5.098842 7.350342 7.022418 45 H 6.384854 6.909190 8.651817 6.950465 4.881172 46 H 4.590376 5.244119 6.256768 4.654050 3.728597 47 H 8.329749 8.756559 10.470769 8.698818 6.895258 48 H 7.068124 7.532699 8.616759 7.017767 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677972 6.870147 0.000000 19 C 1.387699 2.790991 8.039811 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824679 4.349853 6.855402 4.591496 5.043054 22 C 6.701237 7.351368 1.374866 8.053116 8.615712 23 C 2.371317 2.391792 8.694893 1.389654 1.388696 24 C 7.952164 7.850343 1.474339 9.307501 9.221414 25 C 4.972007 4.410598 7.279354 5.656810 5.155045 26 C 9.167901 9.211533 2.517488 10.536951 10.579182 27 C 8.153770 7.632893 2.490905 9.461261 9.008447 28 C 10.364849 10.207630 3.789930 11.727270 11.589183 29 C 9.476030 8.802691 3.773090 10.767123 10.168893 30 C 10.511088 10.032127 4.287209 11.839919 11.410724 31 C 11.858169 11.251380 5.718908 13.173074 12.620997 32 H 2.750483 3.871109 4.322418 3.982839 4.839318 33 H 4.150612 4.513114 3.650921 5.485967 5.770792 34 H 2.900062 4.132127 4.823946 4.176734 5.126412 35 H 4.571714 3.870859 4.128503 5.593713 5.021155 36 H 3.373481 3.036137 5.372132 4.159159 3.877708 37 H 4.551151 4.660702 4.313694 5.515863 5.606079 38 H 4.047307 2.925772 4.969515 5.108156 4.250592 39 H 3.356723 1.083086 6.671846 3.874033 2.149663 40 H 2.155551 3.873924 8.684763 1.082992 3.416323 41 H 3.846009 2.168204 8.978181 3.405497 1.083817 42 H 3.749007 4.831335 7.131291 4.441392 5.401922 43 H 7.622860 8.392992 2.219315 8.962926 9.643486 44 H 5.862606 4.970532 7.982499 6.447439 5.625543 45 H 9.291773 9.602754 2.749721 10.662295 10.943909 46 H 7.394403 6.676366 2.679861 8.657692 8.040703 47 H 11.294679 11.236334 4.664060 12.665504 12.616456 48 H 9.813406 8.882823 4.639856 11.050937 10.217093 21 22 23 24 25 21 C 0.000000 22 C 6.939887 0.000000 23 C 5.126498 8.897548 0.000000 24 C 7.829235 2.544865 9.850674 0.000000 25 C 2.098493 7.726481 5.711977 7.948379 0.000000 26 C 8.877242 3.035534 11.155171 1.407115 9.067954 27 C 7.977287 3.786962 9.813476 1.406565 7.738717 28 C 9.904048 4.421827 12.262284 2.431996 9.878288 29 C 9.103156 4.971236 11.050349 2.432367 8.668783 30 C 10.013330 5.234325 12.222426 2.813037 9.702551 31 C 11.233126 6.642327 13.495413 4.244750 10.769614 32 H 4.989172 4.227659 4.857721 5.705385 6.083890 33 H 3.206481 3.878623 6.150667 4.666771 3.883866 34 H 2.655749 4.670664 5.116850 6.078349 4.152483 35 H 6.452474 4.889324 5.753954 4.937973 6.579966 36 H 6.207438 5.794683 4.346018 6.429294 6.650977 37 H 7.053863 4.629769 5.959648 5.384823 7.646227 38 H 3.704292 5.724639 5.156101 5.649555 3.172738 39 H 4.723209 7.343024 3.376873 7.483326 4.339574 40 H 5.104232 8.546837 2.165152 10.016719 6.404868 41 H 5.822757 9.490292 2.146821 9.898788 5.619307 42 H 1.080737 7.009643 5.209703 8.222029 3.157343 43 H 7.687303 1.079842 9.870396 2.952232 8.541922 44 H 3.143247 8.543546 6.314250 8.509126 1.081153 45 H 9.040909 2.737801 11.398061 2.167582 9.459008 46 H 7.373238 4.053386 8.911904 2.150086 7.028946 47 H 10.757192 5.080141 13.251018 3.414197 10.791325 48 H 9.418551 5.912396 11.202674 3.414756 8.755630 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751481 4.969796 6.850378 6.206403 7.053701 34 H 7.111183 6.530279 8.327120 7.835488 8.654852 35 H 6.278457 4.732883 7.223809 5.923438 7.078359 36 H 7.726429 6.404391 8.791216 7.649944 8.764963 37 H 6.548036 5.585617 7.652538 6.843530 7.788484 38 H 6.978014 5.294839 7.828807 6.367267 7.569175 39 H 8.874039 7.086635 9.762538 8.163948 9.453043 40 H 11.187067 10.279557 12.426392 11.612937 12.629382 41 H 11.281846 9.556399 12.219906 10.639952 11.934459 42 H 9.202270 8.531707 10.309955 9.714279 10.550334 43 H 2.925391 4.330668 4.264608 5.333167 5.312872 44 H 9.625807 8.149160 10.322753 8.955401 10.020503 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370986 3.258466 0.000000 34 H 10.015311 2.626674 1.778357 0.000000 35 H 8.323598 3.063800 4.285349 4.772424 0.000000 36 H 10.048727 2.501089 4.735473 4.551939 1.775492 37 H 9.102894 2.479090 4.868259 4.902487 1.773788 38 H 8.734714 4.050845 2.617917 3.475169 3.509058 39 H 10.603427 4.332203 4.555524 4.593095 3.573691 40 H 13.989381 4.506363 6.160431 4.656748 6.460746 41 H 13.082455 5.818788 6.625670 6.125801 5.584094 42 H 11.816738 4.953048 3.588874 2.556544 6.884708 43 H 6.650392 5.160838 4.728052 5.461447 5.941630 44 H 10.988734 7.016920 4.780255 5.205038 7.180227 45 H 4.589536 6.864841 5.947570 7.128876 6.743525 46 H 4.604688 5.593555 4.493715 6.030693 3.873561 47 H 2.681454 8.978767 7.732712 9.162576 8.243640 48 H 2.681888 8.068782 6.699074 8.357943 6.136627 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736504 2.437530 0.000000 40 H 4.958310 6.157147 6.085678 4.956938 0.000000 41 H 4.548889 6.314821 4.798241 2.500074 4.304213 42 H 6.468420 7.229347 4.532606 5.381977 4.737908 43 H 6.825421 5.583463 6.725466 8.406023 9.388553 44 H 7.341777 8.396521 3.699605 4.735686 7.230598 45 H 8.036307 6.761469 7.502191 9.376746 11.223395 46 H 5.574444 4.970758 4.392824 6.073533 9.528879 47 H 9.776791 8.567532 8.855667 10.818033 13.326417 48 H 7.894987 7.254323 6.452332 8.137860 11.955045 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685652 0.000000 44 H 5.905005 4.173174 9.360456 0.000000 45 H 11.717497 9.243661 2.261384 10.099101 0.000000 46 H 8.541867 7.991198 4.803780 7.415805 4.302299 47 H 13.269023 11.115838 4.711872 11.241934 2.453860 48 H 10.584760 10.119016 6.354708 8.923287 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691304 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376708343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2875 247. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000653 -0.000002909 -0.000001959 2 9 0.000000452 -0.000002343 -0.000000692 3 9 -0.000000059 0.000000565 -0.000000111 4 8 -0.000000277 0.000001260 0.000000570 5 7 -0.000000524 -0.000000933 0.000002559 6 7 0.000000277 -0.000000239 -0.000001338 7 7 -0.000000166 0.000000439 0.000003587 8 7 -0.000000501 -0.000001440 0.000005006 9 7 -0.000000357 0.000002907 -0.000000085 10 6 -0.000000054 -0.000000069 -0.000000174 11 6 0.000000287 -0.000000513 -0.000001530 12 6 -0.000000070 -0.000001425 0.000001178 13 6 -0.000000030 0.000000069 0.000000297 14 6 0.000000181 0.000000940 -0.000002448 15 6 0.000000125 -0.000000615 -0.000001311 16 6 0.000000301 -0.000000982 -0.000000366 17 6 -0.000000113 0.000001437 0.000000391 18 6 0.000000362 -0.000000800 -0.000001453 19 6 0.000000230 -0.000000936 -0.000000334 20 6 -0.000000201 0.000001647 0.000000180 21 6 -0.000000132 -0.000001785 0.000003648 22 6 0.000000451 -0.000002054 -0.000001747 23 6 -0.000000217 0.000000368 0.000000045 24 6 0.000000169 -0.000000039 -0.000001010 25 6 -0.000000541 -0.000000173 0.000004131 26 6 0.000000033 -0.000000710 -0.000001294 27 6 -0.000000086 0.000001348 -0.000000466 28 6 0.000000154 0.000000075 -0.000000988 29 6 -0.000000291 0.000002196 -0.000000472 30 6 -0.000000177 0.000001500 -0.000000563 31 6 -0.000000192 0.000002306 -0.000000247 32 1 0.000000347 -0.000001327 -0.000001836 33 1 0.000000058 -0.000001334 0.000001232 34 1 0.000000210 -0.000002314 0.000000857 35 1 0.000000028 0.000001777 -0.000002196 36 1 0.000000190 0.000001196 -0.000002562 37 1 0.000000392 0.000000580 -0.000003637 38 1 -0.000000390 0.000001278 0.000001528 39 1 -0.000000413 0.000002354 0.000000519 40 1 0.000000312 -0.000001843 -0.000000635 41 1 -0.000000399 0.000002649 0.000000477 42 1 0.000000106 -0.000002916 0.000002990 43 1 0.000000605 -0.000003055 -0.000001831 44 1 -0.000000786 0.000000896 0.000005365 45 1 0.000000466 -0.000001770 -0.000001660 46 1 -0.000000217 0.000001923 -0.000000492 47 1 0.000000223 -0.000000459 -0.000001153 48 1 -0.000000421 0.000003270 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005365 RMS 0.000001480 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 0.000000067 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= -4.73D-11 DEPred=-2.15D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-6.48617246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.50875 0.49125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 -0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 -0.00000 0.00000 -0.00000 2.65804 R48 2.04921 0.00000 -0.00000 0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 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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=-1.657831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785098 2.573013 2 9 0 -3.575942 -1.125953 1.748582 3 9 0 -7.051386 -1.125029 -1.411084 4 8 0 -0.882150 0.266441 -1.285302 5 7 0 -2.115592 2.064144 0.705497 6 7 0 1.549896 -1.023392 0.242607 7 7 0 -1.794347 2.768368 -0.416000 8 7 0 -3.442155 3.817348 0.726057 9 7 0 8.661459 1.011304 -1.651982 10 6 0 -1.571929 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258529 12 6 0 -1.436425 0.809748 1.008313 13 6 0 -3.058004 -0.467618 -0.480733 14 6 0 -0.817066 -2.549934 -0.934186 15 6 0 0.478253 -1.405635 0.870543 16 6 0 -3.986880 -0.904011 0.469163 17 6 0 -3.548266 -0.266486 -1.777161 18 6 0 2.663828 -0.995031 1.065035 19 6 0 -5.327197 -1.132322 0.191433 20 6 0 -4.886036 -0.481842 -2.108331 21 6 0 -3.098639 2.706281 1.366353 22 6 0 2.423530 -1.376949 2.363747 23 6 0 -5.753536 -0.911339 -1.112614 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620985 3.804830 -0.356641 26 6 0 5.141465 -0.594444 1.261486 27 6 0 4.024925 -0.131236 -0.833881 28 6 0 6.350352 -0.188765 0.714248 29 6 0 5.229252 0.276379 -1.392266 30 6 0 6.403536 0.251200 -0.620688 31 6 0 7.648665 0.670274 -1.189753 32 1 0 -1.535273 -2.019415 1.026508 33 1 0 -0.376973 1.023145 1.163578 34 1 0 -1.864326 0.423985 1.932567 35 1 0 -0.165978 -2.147806 -1.711268 36 1 0 -1.809387 -2.719932 -1.358776 37 1 0 -0.415361 -3.512141 -0.605501 38 1 0 -1.066910 1.224726 -1.353730 39 1 0 -2.850962 0.060750 -2.538580 40 1 0 -6.007417 -1.468685 0.964113 41 1 0 -5.253123 -0.322709 -3.115597 42 1 0 -3.519733 2.338872 2.291384 43 1 0 3.112713 -1.438319 3.192794 44 1 0 -2.623624 4.572574 -1.117860 45 1 0 5.124517 -0.935482 2.290773 46 1 0 3.117004 -0.112150 -1.424303 47 1 0 7.255032 -0.211792 1.311689 48 1 0 5.267181 0.615123 -2.421830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668649 4.289490 6.325464 0.000000 5 N 5.155648 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814867 7 N 6.016603 4.798461 6.617038 2.801326 1.362676 8 N 7.243449 5.049721 6.482362 4.817482 2.198617 9 N 9.385265 12.879662 15.859239 9.579653 11.082013 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743186 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686007 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043801 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190742 5.932498 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624422 25 C 7.160302 5.445780 6.711469 4.050451 2.100844 26 C 4.724799 8.747168 12.493589 6.596301 7.748682 27 C 4.999352 8.088990 11.135774 4.943815 6.700397 28 C 6.102536 10.023945 13.601478 7.517612 8.760586 29 C 6.319481 9.453195 12.360355 6.112345 7.844962 30 C 6.795677 10.348912 13.548198 7.315952 8.810282 31 C 8.223336 11.741041 14.810929 8.540902 10.043682 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341911 3.897981 7.469359 2.612435 2.077573 34 H 3.490567 2.316417 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789701 3.913714 5.479508 3.127873 5.219422 37 H 3.803962 4.607046 7.098176 3.867519 5.975321 38 H 5.274528 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950930 3.507535 6.178952 4.903519 2.135913 43 H 2.456338 6.849922 11.162560 6.238467 6.766761 44 H 8.093216 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719417 12.727619 7.093164 7.995625 46 H 4.932211 7.475997 10.218721 4.019438 6.054120 47 H 6.799630 10.878261 14.591816 8.554928 9.662087 48 H 7.142311 9.930987 12.481860 6.263189 8.147709 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674212 12.650155 0.000000 10 C 3.247227 3.008717 4.535006 10.416180 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586756 2.448054 3.626055 10.444380 1.555467 13 C 4.697323 3.474568 4.468205 11.870335 1.542534 14 C 3.052488 5.432121 7.084475 10.150866 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967196 2.584977 17 C 5.535669 3.760230 4.791144 12.277044 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878146 5.297678 5.323387 14.271504 3.879441 20 C 6.873239 4.794413 5.348045 13.637169 3.858662 21 C 6.064829 2.209483 1.327574 12.259006 3.632192 22 C 2.321093 6.534610 8.004312 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714889 8.607160 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695095 4.164699 26 C 3.757855 7.888469 9.665874 4.843252 6.870240 27 C 2.842628 6.515079 8.589645 4.844805 5.639260 28 C 4.895244 8.738319 10.580277 3.518583 7.969276 29 C 4.230823 7.516252 9.603074 3.519605 6.931630 30 C 5.091923 8.578072 10.557876 2.596063 8.003277 31 C 6.489618 9.704183 11.686774 1.164350 9.321737 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466825 2.167435 34 H 4.075264 3.319155 3.931936 11.134904 2.198860 35 H 2.833048 5.338358 7.228897 9.375881 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282590 6.432908 8.040892 10.195359 3.518846 38 H 3.801315 1.947134 4.085216 9.735280 1.947685 39 H 5.317698 3.599024 5.011925 11.585570 2.724557 40 H 7.604725 6.132478 5.880424 15.105304 4.740463 41 H 7.619026 5.367095 5.931103 14.054798 4.728656 42 H 6.418991 3.239036 2.154567 12.872219 4.037363 43 H 3.364248 7.402624 8.756319 7.762802 5.882145 44 H 7.112241 2.106055 2.154156 11.845718 5.001516 45 H 4.120755 8.301554 9.920967 5.643160 7.162978 46 H 2.462677 5.782338 7.942768 5.661711 4.860374 47 H 5.860904 9.682847 11.445817 3.501050 8.947067 48 H 4.858205 7.650162 9.798773 3.502963 7.255022 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803935 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730861 8.383477 6.644472 4.749359 27 C 5.242611 5.839989 7.099700 5.413412 4.136185 28 C 7.390583 7.856042 9.488039 7.724268 5.998895 29 C 6.607683 7.104823 8.370366 6.689980 5.524623 30 C 7.574717 8.026868 9.489837 7.751240 6.330706 31 C 8.951730 9.348252 10.790285 9.061106 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107560 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384857 6.909160 8.651808 6.950483 4.881174 46 H 4.590374 5.244162 6.256788 4.654021 3.728596 47 H 8.329750 8.756541 10.470765 8.698828 6.895259 48 H 7.068122 7.532734 8.616779 7.017744 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855402 4.591490 5.043050 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972002 4.410593 7.279360 5.656805 5.155039 26 C 9.167894 9.211534 2.517488 10.536945 10.579184 27 C 8.153780 7.632908 2.490905 9.461270 9.008461 28 C 10.364844 10.207634 3.789930 11.727266 11.589187 29 C 9.476039 8.802708 3.773090 10.767133 10.168908 30 C 10.511091 10.032138 4.287210 11.839922 11.410735 31 C 11.858174 11.251393 5.718908 13.173079 12.621010 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372131 4.159163 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401917 43 H 7.622851 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970527 7.982506 6.447434 5.625537 45 H 9.291760 9.602750 2.749722 10.662284 10.943906 46 H 7.394419 6.676388 2.679860 8.657707 8.040723 47 H 11.294671 11.236335 4.664060 12.665497 12.616457 48 H 9.813422 8.882845 4.639856 11.050952 10.217114 21 22 23 24 25 21 C 0.000000 22 C 6.939879 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829241 2.544865 9.850677 0.000000 25 C 2.098493 7.726479 5.711971 7.948391 0.000000 26 C 8.877224 3.035533 11.155169 1.407115 9.067942 27 C 7.977324 3.786963 9.813488 1.406565 7.738765 28 C 9.904038 4.421827 12.262284 2.431996 9.878283 29 C 9.103196 4.971237 11.050362 2.432367 8.668834 30 C 10.013345 5.234326 12.222433 2.813037 9.702576 31 C 11.233146 6.642328 13.495423 4.244750 10.769644 32 H 4.989170 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878618 6.150667 4.666773 3.883867 34 H 2.655749 4.670652 5.116851 6.078346 4.152483 35 H 6.452474 4.889327 5.753958 4.937972 6.579965 36 H 6.207438 5.794684 4.346022 6.429292 6.650976 37 H 7.053862 4.629771 5.959651 5.384817 7.646226 38 H 3.704292 5.724641 5.156101 5.649566 3.172738 39 H 4.723207 7.343027 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009632 5.209697 8.222032 3.157343 43 H 7.687294 1.079842 9.870390 2.952233 8.541919 44 H 3.143247 8.543545 6.314244 8.509141 1.081153 45 H 9.040868 2.737800 11.398055 2.167582 9.458972 46 H 7.373299 4.053387 8.911921 2.150086 7.029022 47 H 10.757167 5.080140 13.251016 3.414197 10.791306 48 H 9.418610 5.912397 11.202693 3.414756 8.755706 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831148 6.159713 8.101349 7.541879 8.419836 33 H 5.751464 4.969823 6.850367 6.206428 7.053708 34 H 7.111164 6.530297 8.327106 7.835505 8.654854 35 H 6.278467 4.732867 7.223816 5.923423 7.078355 36 H 7.726436 6.404378 8.791221 7.649930 8.764959 37 H 6.548047 5.585590 7.652544 6.843503 7.788474 38 H 6.978012 5.294871 7.828809 6.367299 7.569192 39 H 8.874044 7.086654 9.762546 8.163968 9.453058 40 H 11.187059 10.279564 12.426386 11.612945 12.629384 41 H 11.281850 9.556414 12.219913 10.639969 11.934472 42 H 9.202249 8.531740 10.309941 9.714313 10.550346 43 H 2.925390 4.330670 4.264608 5.333169 5.312874 44 H 9.625796 8.149213 10.322752 8.955459 10.020532 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370995 3.258469 0.000000 34 H 10.015315 2.626675 1.778357 0.000000 35 H 8.323593 3.063800 4.285346 4.772424 0.000000 36 H 10.048722 2.501088 4.735473 4.551941 1.775492 37 H 9.102882 2.479090 4.868258 4.902487 1.773788 38 H 8.734732 4.050846 2.617917 3.475170 3.509057 39 H 10.603443 4.332202 4.555524 4.593097 3.573695 40 H 13.989384 4.506359 6.160430 4.656748 6.460749 41 H 13.082470 5.818784 6.625669 6.125802 5.584099 42 H 11.816753 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728047 5.461434 5.941633 44 H 10.988768 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864844 5.947536 7.128842 6.743545 46 H 4.604688 5.593552 4.493763 6.030727 3.873528 47 H 2.681454 8.978769 7.732691 9.162554 8.243652 48 H 2.681888 8.068779 6.699112 8.357971 6.136602 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437530 0.000000 40 H 4.958315 6.157149 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583466 6.725469 8.406025 9.388541 44 H 7.341775 8.396520 3.699605 4.735682 7.230593 45 H 8.036324 6.761496 7.502177 9.376747 11.223381 46 H 5.574419 4.970712 4.392875 6.073559 9.528892 47 H 9.776801 8.567546 8.855662 10.818038 13.326407 48 H 7.894966 7.254284 6.452376 8.137886 11.955058 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685639 0.000000 44 H 5.904999 4.173174 9.360455 0.000000 45 H 11.717497 9.243617 2.261381 10.099066 0.000000 46 H 8.541887 7.991253 4.803783 7.415885 4.302299 47 H 13.269027 11.115811 4.711871 11.241917 2.453859 48 H 10.584783 10.119068 6.354711 8.923371 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376125166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3410 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2059. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2339 2196. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000603 -0.000002682 -0.000001931 2 9 0.000000392 -0.000002380 -0.000000542 3 9 -0.000000046 0.000000573 -0.000000095 4 8 -0.000000234 0.000001236 0.000000525 5 7 -0.000000058 -0.000001148 0.000002566 6 7 0.000000136 -0.000000064 -0.000001216 7 7 -0.000000504 0.000000189 0.000003420 8 7 -0.000000380 -0.000001158 0.000004566 9 7 -0.000000369 0.000002918 -0.000000055 10 6 0.000000009 -0.000000061 0.000000123 11 6 0.000000236 -0.000000389 -0.000001462 12 6 0.000000016 -0.000001258 0.000001166 13 6 0.000000014 0.000000103 0.000000007 14 6 0.000000196 0.000000886 -0.000002517 15 6 0.000000306 -0.000000893 -0.000001508 16 6 0.000000139 -0.000001044 -0.000000356 17 6 -0.000000259 0.000001424 0.000000306 18 6 0.000000249 -0.000000828 -0.000001325 19 6 0.000000144 -0.000000926 -0.000000369 20 6 -0.000000249 0.000001598 0.000000308 21 6 -0.000000159 -0.000001899 0.000003434 22 6 0.000000520 -0.000002229 -0.000001729 23 6 -0.000000032 0.000000426 -0.000000074 24 6 0.000000113 -0.000000028 -0.000001105 25 6 -0.000000624 0.000000053 0.000004621 26 6 0.000000309 -0.000000685 -0.000001270 27 6 -0.000000106 0.000001435 -0.000000647 28 6 0.000000139 0.000000078 -0.000001080 29 6 -0.000000212 0.000002181 -0.000000316 30 6 -0.000000109 0.000001500 -0.000000524 31 6 -0.000000352 0.000002251 -0.000000238 32 1 0.000000409 -0.000001322 -0.000001857 33 1 0.000000011 -0.000001319 0.000001255 34 1 0.000000215 -0.000002335 0.000000820 35 1 0.000000034 0.000001806 -0.000002193 36 1 0.000000151 0.000001207 -0.000002571 37 1 0.000000371 0.000000576 -0.000003620 38 1 -0.000000371 0.000001305 0.000001565 39 1 -0.000000382 0.000002338 0.000000578 40 1 0.000000323 -0.000001846 -0.000000619 41 1 -0.000000409 0.000002640 0.000000511 42 1 -0.000000015 -0.000002966 0.000003174 43 1 0.000000635 -0.000003035 -0.000001892 44 1 -0.000000774 0.000000825 0.000005408 45 1 0.000000436 -0.000001814 -0.000001627 46 1 -0.000000201 0.000001939 -0.000000457 47 1 0.000000185 -0.000000475 -0.000001173 48 1 -0.000000446 0.000003297 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005408 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000022 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= 7.28D-12 DEPred=-1.66D-11 R=-4.39D-01 Trust test=-4.39D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-7.47903870D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 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0.00000 0.00000 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-5.062341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785100 2.573019 2 9 0 -3.575947 -1.125945 1.748586 3 9 0 -7.051386 -1.125030 -1.411086 4 8 0 -0.882147 0.266430 -1.285301 5 7 0 -2.115587 2.064145 0.705487 6 7 0 1.549894 -1.023393 0.242612 7 7 0 -1.794340 2.768363 -0.416014 8 7 0 -3.442144 3.817355 0.726037 9 7 0 8.661449 1.011325 -1.651982 10 6 0 -1.571929 -0.220250 -0.149367 11 6 0 -0.893979 -1.578999 0.258538 12 6 0 -1.436424 0.809749 1.008310 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817069 -2.549944 -0.934172 15 6 0 0.478253 -1.405638 0.870550 16 6 0 -3.986882 -0.904009 0.469165 17 6 0 -3.548263 -0.266495 -1.777161 18 6 0 2.663828 -0.995034 1.065038 19 6 0 -5.327199 -1.132318 0.191434 20 6 0 -4.886033 -0.481851 -2.108333 21 6 0 -3.098633 2.706289 1.366339 22 6 0 2.423532 -1.376952 2.363750 23 6 0 -5.753535 -0.911341 -1.112615 24 6 0 3.958283 -0.571921 0.500205 25 6 0 -2.620973 3.804828 -0.356660 26 6 0 5.141472 -0.594485 1.261472 27 6 0 4.024912 -0.131191 -0.833865 28 6 0 6.350356 -0.188801 0.714233 29 6 0 5.229236 0.276430 -1.392250 30 6 0 6.403529 0.251211 -0.620687 31 6 0 7.648656 0.670290 -1.189753 32 1 0 -1.535275 -2.019413 1.026520 33 1 0 -0.376972 1.023145 1.163577 34 1 0 -1.864328 0.423992 1.932565 35 1 0 -0.165981 -2.147820 -1.711256 36 1 0 -1.809391 -2.719941 -1.358761 37 1 0 -0.415367 -3.512150 -0.605482 38 1 0 -1.066905 1.224716 -1.353733 39 1 0 -2.850957 0.060736 -2.538580 40 1 0 -6.007421 -1.468676 0.964114 41 1 0 -5.253118 -0.322721 -3.115600 42 1 0 -3.519730 2.338886 2.291371 43 1 0 3.112716 -1.438319 3.192796 44 1 0 -2.623608 4.572569 -1.117881 45 1 0 5.124532 -0.935562 2.290746 46 1 0 3.116984 -0.112074 -1.424276 47 1 0 7.255044 -0.211860 1.311663 48 1 0 5.267157 0.615210 -2.421803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155655 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343474 8.759398 3.148490 4.814862 7 N 6.016608 4.798463 6.617039 2.801325 1.362676 8 N 7.243458 5.049724 6.482368 4.817482 2.198617 9 N 9.385264 12.879660 15.859231 9.579642 11.081994 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743193 2.978670 6.412849 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157609 7.872741 3.048638 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308920 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278468 10.026637 4.437265 5.686005 19 C 6.570216 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155527 4.698409 21 C 6.043811 3.880716 6.165821 4.230475 1.347388 22 C 1.724365 6.036156 10.202300 5.190742 5.932503 23 C 7.535932 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657024 11.188019 5.226914 6.624416 25 C 7.160308 5.445783 6.711473 4.050451 2.100844 26 C 4.724800 8.747178 12.493591 6.596303 7.748699 27 C 4.999352 8.088982 11.135765 4.943796 6.700361 28 C 6.102536 10.023953 13.601478 7.517612 8.760596 29 C 6.319480 9.453188 12.360344 6.112327 7.844926 30 C 6.795676 10.348911 13.548192 7.315943 8.810268 31 C 8.223335 11.741040 14.810922 8.540892 10.043666 32 H 2.778626 2.341796 6.096665 3.316048 4.137061 33 H 3.341916 3.897982 7.469360 2.612436 2.077573 34 H 3.490577 2.316418 6.362785 3.368110 2.063723 35 H 4.398455 4.964131 6.967424 2.554004 5.232807 36 H 4.789699 3.913713 5.479506 3.127874 5.219422 37 H 3.803957 4.607046 7.098175 3.867519 5.975321 38 H 5.274530 4.630905 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507869 2.342910 3.883091 40 H 6.964490 2.577775 2.617161 5.859939 5.262517 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950941 3.507539 6.178956 4.903519 2.135913 43 H 2.456338 6.849930 11.162565 6.238466 6.766766 44 H 8.093221 6.449546 7.221760 4.647962 3.142443 45 H 4.454132 8.719434 12.727625 7.093173 7.995663 46 H 4.932210 7.475982 10.218708 4.019407 6.054058 47 H 6.799630 10.878273 14.591818 8.554932 9.662110 48 H 7.142310 9.930974 12.481846 6.263164 8.147654 6 7 8 9 10 6 N 0.000000 7 N 5.098538 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674189 12.650128 0.000000 10 C 3.247224 3.008716 4.535007 10.416172 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586753 2.448054 3.626056 10.444368 1.555466 13 C 4.697321 3.474569 4.468208 11.870327 1.542534 14 C 3.052490 5.432120 7.084476 10.150872 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759621 12.967191 2.584977 17 C 5.535665 3.760230 4.791147 12.277034 2.560811 18 C 1.384932 6.019296 7.781831 6.883250 4.474003 19 C 6.878146 5.297679 5.323392 14.271498 3.879442 20 C 6.873236 4.794413 5.348050 13.637159 3.858662 21 C 6.064824 2.209483 1.327574 12.258985 3.632193 22 C 2.321093 6.534613 8.004316 7.793689 4.859776 23 C 7.428948 5.449835 5.575279 14.552640 4.346410 24 C 2.463842 6.714880 8.607151 5.409099 5.579324 25 C 6.408352 1.327067 1.358937 11.695066 4.164699 26 C 3.757854 7.888484 9.665892 4.843251 6.870245 27 C 2.842629 6.515036 8.589600 4.844805 5.639245 28 C 4.895244 8.738326 10.580287 3.518583 7.969278 29 C 4.230824 7.516208 9.603027 3.519604 6.931616 30 C 5.091923 8.578053 10.557856 2.596063 8.003271 31 C 6.489617 9.704162 11.686749 1.164350 9.321730 32 H 3.335391 5.007076 6.147707 10.969637 2.149660 33 H 2.957922 2.747694 4.170651 9.466814 2.167435 34 H 4.075264 3.319156 3.931936 11.134896 2.198860 35 H 2.833049 5.338357 7.228897 9.375886 2.851616 36 H 4.089923 5.568705 7.053262 11.119659 2.787020 37 H 3.282594 6.432907 8.040893 10.195370 3.518846 38 H 3.801309 1.947133 4.085215 9.735263 1.947685 39 H 5.317692 3.599024 5.011927 11.585558 2.724556 40 H 7.604725 6.132479 5.880429 15.105300 4.740464 41 H 7.619022 5.367095 5.931107 14.054786 4.728656 42 H 6.418989 3.239036 2.154567 12.872201 4.037364 43 H 3.364248 7.402626 8.756323 7.762800 5.882146 44 H 7.112233 2.106055 2.154156 11.845684 5.001517 45 H 4.120753 8.301590 9.921011 5.643160 7.162989 46 H 2.462679 5.782267 7.942696 5.661711 4.860350 47 H 5.860903 9.682868 11.445844 3.501050 8.947073 48 H 4.858206 7.650097 9.798701 3.502963 7.255002 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638765 6.242210 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558387 24 C 4.961558 5.591963 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196919 6.730875 8.383481 6.644463 4.749358 27 C 5.242612 5.839963 7.099688 5.413428 4.136186 28 C 7.390582 7.856051 9.488040 7.724262 5.998894 29 C 6.607684 7.104798 8.370353 6.689995 5.524623 30 C 7.574717 8.026859 9.489831 7.751244 6.330706 31 C 8.951730 9.348241 10.790279 9.061111 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426518 2.755106 3.806114 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985585 40 H 5.163070 5.107561 3.433475 5.631374 6.486654 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971679 6.450516 5.658980 43 H 4.968226 5.524533 7.246712 5.806099 3.512022 44 H 6.536661 4.482065 5.098841 7.350342 7.022418 45 H 6.384854 6.909190 8.651817 6.950464 4.881172 46 H 4.590377 5.244117 6.256769 4.654051 3.728597 47 H 8.329749 8.756559 10.470770 8.698817 6.895258 48 H 7.068124 7.532697 8.616761 7.017767 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870148 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824677 4.349851 6.855401 4.591494 5.043052 22 C 6.701234 7.351368 1.374866 8.053113 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850345 1.474339 9.307500 9.221416 25 C 4.972005 4.410597 7.279355 5.656808 5.155043 26 C 9.167900 9.211534 2.517488 10.536950 10.579184 27 C 8.153770 7.632895 2.490905 9.461261 9.008450 28 C 10.364848 10.207632 3.789930 11.727269 11.589185 29 C 9.476030 8.802694 3.773090 10.767124 10.168896 30 C 10.511087 10.032130 4.287209 11.839919 11.410727 31 C 11.858169 11.251383 5.718907 13.173075 12.621001 32 H 2.750481 3.871108 4.322418 3.982837 4.839316 33 H 4.150612 4.513114 3.650920 5.485966 5.770792 34 H 2.900062 4.132127 4.823943 4.176735 5.126413 35 H 4.571716 3.870860 4.128504 5.593714 5.021157 36 H 3.373483 3.036138 5.372131 4.159161 3.877710 37 H 4.551152 4.660703 4.313693 5.515865 5.606080 38 H 4.047307 2.925772 4.969518 5.108156 4.250592 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749004 4.831333 7.131290 4.441389 5.401919 43 H 7.622857 8.392991 2.219315 8.962922 9.643485 44 H 5.862605 4.970531 7.982500 6.447438 5.625542 45 H 9.291772 9.602755 2.749721 10.662294 10.943910 46 H 7.394403 6.676368 2.679861 8.657693 8.040706 47 H 11.294679 11.236337 4.664059 12.665504 12.616458 48 H 9.813407 8.882826 4.639856 11.050938 10.217097 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126496 8.897546 0.000000 24 C 7.829235 2.544865 9.850675 0.000000 25 C 2.098493 7.726481 5.711975 7.948381 0.000000 26 C 8.877243 3.035534 11.155172 1.407115 9.067957 27 C 7.977286 3.786962 9.813478 1.406565 7.738718 28 C 9.904050 4.421827 12.262285 2.431996 9.878291 29 C 9.103156 4.971236 11.050351 2.432367 8.668785 30 C 10.013330 5.234325 12.222427 2.813037 9.702554 31 C 11.233127 6.642327 13.495415 4.244750 10.769617 32 H 4.989171 4.227658 4.857719 5.705385 6.083890 33 H 3.206482 3.878622 6.150667 4.666769 3.883867 34 H 2.655749 4.670660 5.116851 6.078346 4.152483 35 H 6.452474 4.889324 5.753956 4.937973 6.579965 36 H 6.207439 5.794683 4.346020 6.429294 6.650977 37 H 7.053863 4.629769 5.959650 5.384821 7.646226 38 H 3.704292 5.724641 5.156101 5.649558 3.172738 39 H 4.723208 7.343025 3.376873 7.483329 4.339573 40 H 5.104230 8.546833 2.165152 10.016717 6.404866 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009640 5.209700 8.222028 3.157343 43 H 7.687300 1.079842 9.870394 2.952232 8.541921 44 H 3.143247 8.543547 6.314249 8.509129 1.081153 45 H 9.040911 2.737801 11.398061 2.167582 9.459012 46 H 7.373236 4.053386 8.911906 2.150086 7.028946 47 H 10.757194 5.080141 13.251019 3.414197 10.791329 48 H 9.418550 5.912396 11.202677 3.414756 8.755631 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751481 4.969793 6.850377 6.206400 7.053700 34 H 7.111180 6.530276 8.327118 7.835485 8.654849 35 H 6.278457 4.732884 7.223809 5.923439 7.078358 36 H 7.726428 6.404392 8.791215 7.649944 8.764962 37 H 6.548033 5.585616 7.652536 6.843529 7.788482 38 H 6.978018 5.294841 7.828811 6.367270 7.569178 39 H 8.874042 7.086639 9.762542 8.163952 9.453047 40 H 11.187065 10.279557 12.426390 11.612937 12.629382 41 H 11.281848 9.556402 12.219909 10.639956 11.934463 42 H 9.202269 8.531705 10.309955 9.714278 10.550334 43 H 2.925392 4.330668 4.264608 5.333167 5.312873 44 H 9.625811 8.149162 10.322758 8.955404 10.020507 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370984 3.258467 0.000000 34 H 10.015308 2.626675 1.778357 0.000000 35 H 8.323597 3.063800 4.285347 4.772424 0.000000 36 H 10.048726 2.501089 4.735473 4.551940 1.775492 37 H 9.102892 2.479090 4.868258 4.902487 1.773788 38 H 8.734717 4.050845 2.617917 3.475169 3.509057 39 H 10.603432 4.332202 4.555524 4.593096 3.573692 40 H 13.989380 4.506361 6.160431 4.656748 6.460747 41 H 13.082459 5.818786 6.625670 6.125801 5.584096 42 H 11.816737 4.953047 3.588875 2.556544 6.884707 43 H 6.650392 5.160838 4.728050 5.461443 5.941631 44 H 10.988738 7.016919 4.780255 5.205038 7.180227 45 H 4.589536 6.864840 5.947570 7.128874 6.743525 46 H 4.604688 5.593555 4.493710 6.030689 3.873562 47 H 2.681454 8.978767 7.732712 9.162574 8.243639 48 H 2.681888 8.068782 6.699071 8.357940 6.136628 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958313 6.157149 6.085678 4.956938 0.000000 41 H 4.548890 6.314822 4.798241 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381975 4.737905 43 H 6.825421 5.583463 6.725468 8.406024 9.388549 44 H 7.341777 8.396521 3.699605 4.735685 7.230597 45 H 8.036306 6.761466 7.502195 9.376749 11.223393 46 H 5.574445 4.970759 4.392825 6.073537 9.528879 47 H 9.776790 8.567529 8.855671 10.818037 13.326415 48 H 7.894987 7.254322 6.452333 8.137865 11.955045 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685648 0.000000 44 H 5.905004 4.173174 9.360456 0.000000 45 H 11.717498 9.243661 2.261385 10.099106 0.000000 46 H 8.541870 7.991196 4.803780 7.415804 4.302299 47 H 13.269026 11.115839 4.711872 11.241940 2.453860 48 H 10.584765 10.119014 6.354708 8.923288 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377484120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1635 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1648 1445. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000618 -0.000002792 -0.000001963 2 9 0.000000421 -0.000002351 -0.000000677 3 9 -0.000000062 0.000000567 -0.000000109 4 8 -0.000000243 0.000001260 0.000000537 5 7 -0.000000379 -0.000000999 0.000002643 6 7 0.000000204 -0.000000157 -0.000001275 7 7 -0.000000262 0.000000325 0.000003397 8 7 -0.000000413 -0.000001396 0.000004838 9 7 -0.000000280 0.000002941 -0.000000108 10 6 -0.000000025 -0.000000081 -0.000000053 11 6 0.000000261 -0.000000465 -0.000001472 12 6 -0.000000014 -0.000001394 0.000001189 13 6 -0.000000038 0.000000080 0.000000185 14 6 0.000000177 0.000000910 -0.000002473 15 6 0.000000189 -0.000000750 -0.000001394 16 6 0.000000245 -0.000001021 -0.000000314 17 6 -0.000000153 0.000001434 0.000000359 18 6 0.000000325 -0.000000797 -0.000001404 19 6 0.000000222 -0.000000929 -0.000000334 20 6 -0.000000221 0.000001633 0.000000214 21 6 -0.000000190 -0.000001794 0.000003555 22 6 0.000000491 -0.000002145 -0.000001732 23 6 -0.000000156 0.000000388 0.000000006 24 6 0.000000153 -0.000000037 -0.000001048 25 6 -0.000000607 -0.000000039 0.000004389 26 6 0.000000188 -0.000000689 -0.000001285 27 6 -0.000000059 0.000001401 -0.000000579 28 6 0.000000151 0.000000123 -0.000001157 29 6 -0.000000134 0.000002180 -0.000000330 30 6 -0.000000052 0.000001530 -0.000000597 31 6 -0.000000572 0.000002176 -0.000000105 32 1 0.000000378 -0.000001316 -0.000001857 33 1 0.000000042 -0.000001319 0.000001239 34 1 0.000000208 -0.000002320 0.000000837 35 1 0.000000034 0.000001793 -0.000002201 36 1 0.000000172 0.000001200 -0.000002569 37 1 0.000000379 0.000000583 -0.000003631 38 1 -0.000000380 0.000001299 0.000001543 39 1 -0.000000401 0.000002349 0.000000542 40 1 0.000000316 -0.000001845 -0.000000631 41 1 -0.000000408 0.000002649 0.000000484 42 1 0.000000070 -0.000002929 0.000003035 43 1 0.000000627 -0.000003050 -0.000001850 44 1 -0.000000774 0.000000851 0.000005388 45 1 0.000000443 -0.000001771 -0.000001632 46 1 -0.000000218 0.000001911 -0.000000484 47 1 0.000000176 -0.000000452 -0.000001153 48 1 -0.000000447 0.000003252 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005388 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000049 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= 3.59D-11 DEPred=-5.06D-12 R=-7.10D+00 Trust test=-7.10D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.99621796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00001 0.00001 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71820 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 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-3.13828 D102 0.00816 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00001 0.00001 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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=-2.503071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785101 2.573003 2 9 0 -3.575935 -1.125962 1.748578 3 9 0 -7.051389 -1.125025 -1.411077 4 8 0 -0.882154 0.266451 -1.285304 5 7 0 -2.115593 2.064143 0.705508 6 7 0 1.549898 -1.023392 0.242600 7 7 0 -1.794352 2.768374 -0.415985 8 7 0 -3.442164 3.817340 0.726077 9 7 0 8.661469 1.011285 -1.651980 10 6 0 -1.571930 -0.220243 -0.149373 11 6 0 -0.893976 -1.578994 0.258517 12 6 0 -1.436424 0.809746 1.008314 13 6 0 -3.058004 -0.467614 -0.480734 14 6 0 -0.817062 -2.549925 -0.934204 15 6 0 0.478254 -1.405635 0.870533 16 6 0 -3.986878 -0.904014 0.469162 17 6 0 -3.548271 -0.266475 -1.777159 18 6 0 2.663828 -0.995030 1.065031 19 6 0 -5.327195 -1.132325 0.191435 20 6 0 -4.886042 -0.481831 -2.108327 21 6 0 -3.098643 2.706272 1.366368 22 6 0 2.423526 -1.376948 2.363742 23 6 0 -5.753538 -0.911335 -1.112609 24 6 0 3.958287 -0.571922 0.500202 25 6 0 -2.620995 3.804831 -0.356622 26 6 0 5.141455 -0.594393 1.261504 27 6 0 4.024940 -0.131290 -0.833899 28 6 0 6.350344 -0.188720 0.714266 29 6 0 5.229269 0.276320 -1.392283 30 6 0 6.403542 0.251190 -0.620687 31 6 0 7.648673 0.670259 -1.189750 32 1 0 -1.535272 -2.019419 1.026492 33 1 0 -0.376972 1.023144 1.163577 34 1 0 -1.864321 0.423978 1.932568 35 1 0 -0.165975 -2.147790 -1.711284 36 1 0 -1.809383 -2.719922 -1.358796 37 1 0 -0.415355 -3.512132 -0.605525 38 1 0 -1.066916 1.224736 -1.353728 39 1 0 -2.850970 0.060766 -2.538579 40 1 0 -6.007412 -1.468693 0.964114 41 1 0 -5.253131 -0.322693 -3.115591 42 1 0 -3.519734 2.338856 2.291397 43 1 0 3.112707 -1.438322 3.192790 44 1 0 -2.623638 4.572579 -1.117836 45 1 0 5.124497 -0.935384 2.290806 46 1 0 3.117028 -0.112242 -1.424336 47 1 0 7.255015 -0.211707 1.311722 48 1 0 5.267208 0.615022 -2.421860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463810 0.000000 3 F 8.794682 4.697042 0.000000 4 O 4.668649 4.289489 6.325464 0.000000 5 N 5.155640 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343469 8.759402 3.148502 4.814871 7 N 6.016598 4.798461 6.617039 2.801328 1.362676 8 N 7.243441 5.049717 6.482354 4.817481 2.198617 9 N 9.385265 12.879661 15.859248 9.579664 11.082027 10 C 3.912032 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395887 2.406074 3.868410 12 C 3.743179 2.978668 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950441 14 C 3.921304 4.103215 6.412846 2.838923 5.066010 15 C 1.767061 4.157599 7.872738 3.048642 4.335277 16 C 5.267588 1.361999 3.602135 3.753325 3.516748 17 C 6.308913 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278457 10.026637 4.437274 5.686006 19 C 6.570201 2.343426 2.353921 4.888326 4.560270 20 C 7.450210 4.123954 2.364019 4.155528 4.698408 21 C 6.043792 3.880710 6.165813 4.230475 1.347388 22 C 1.724365 6.036138 10.202291 5.190744 5.932491 23 C 7.535920 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657017 11.188024 5.226927 6.624424 25 C 7.160296 5.445778 6.711464 4.050451 2.100844 26 C 4.724799 8.747154 12.493587 6.596298 7.748657 27 C 4.999353 8.088997 11.135785 4.943838 6.700436 28 C 6.102536 10.023934 13.601478 7.517612 8.760568 29 C 6.319482 9.453202 12.360367 6.112367 7.845000 30 C 6.795677 10.348909 13.548205 7.315962 8.810292 31 C 8.223336 11.741040 14.810937 8.540913 10.043695 32 H 2.778626 2.341790 6.096658 3.316047 4.137062 33 H 3.341907 3.897980 7.469359 2.612434 2.077573 34 H 3.490555 2.316418 6.362787 3.368110 2.063723 35 H 4.398462 4.964132 6.967431 2.554003 5.232807 36 H 4.789703 3.913718 5.479513 3.127871 5.219424 37 H 3.803966 4.607047 7.098179 3.867518 5.975321 38 H 5.274528 4.630903 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342913 3.883091 40 H 6.964471 2.577776 2.617161 5.859939 5.262515 41 H 8.406658 5.207530 2.604388 4.775194 5.490166 42 H 5.950918 3.507532 6.178947 4.903518 2.135913 43 H 2.456337 6.849909 11.162554 6.238469 6.766754 44 H 8.093212 6.449541 7.221750 4.647962 3.142443 45 H 4.454132 8.719395 12.727612 7.093154 7.995576 46 H 4.932212 7.476013 10.218738 4.019476 6.054189 47 H 6.799630 10.878244 14.591812 8.554923 9.662054 48 H 7.142311 9.931000 12.481878 6.263219 8.147769 6 7 8 9 10 6 N 0.000000 7 N 5.098552 0.000000 8 N 6.970447 2.262725 0.000000 9 N 7.635691 10.674232 12.650179 0.000000 10 C 3.247230 3.008718 4.535004 10.416186 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586758 2.448054 3.626055 10.444387 1.555467 13 C 4.697326 3.474569 4.468200 11.870342 1.542534 14 C 3.052485 5.432122 7.084473 10.150860 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542695 4.367733 4.759612 12.967200 2.584976 17 C 5.535673 3.760231 4.791138 12.277055 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474005 19 C 6.878146 5.297679 5.323380 14.271509 3.879441 20 C 6.873243 4.794414 5.348038 13.637181 3.858661 21 C 6.064832 2.209483 1.327574 12.259022 3.632191 22 C 2.321093 6.534606 8.004305 7.793690 4.859772 23 C 7.428952 5.449835 5.575266 14.552656 4.346410 24 C 2.463842 6.714895 8.607166 5.409099 5.579330 25 C 6.408366 1.327067 1.358938 11.695121 4.164698 26 C 3.757857 7.888446 9.665847 4.843251 6.870233 27 C 2.842627 6.515125 8.589694 4.844805 5.639277 28 C 4.895245 8.738303 10.580259 3.518583 7.969272 29 C 4.230823 7.516298 9.603125 3.519604 6.931645 30 C 5.091923 8.578087 10.557894 2.596063 8.003283 31 C 6.489617 9.704201 11.686795 1.164350 9.321743 32 H 3.335391 5.007078 6.147703 10.969635 2.149660 33 H 2.957927 2.747692 4.170653 9.466832 2.167434 34 H 4.075262 3.319155 3.931936 11.134907 2.198861 35 H 2.833047 5.338359 7.228895 9.375875 2.851616 36 H 4.089920 5.568708 7.053260 11.119649 2.787021 37 H 3.282585 6.432909 8.040890 10.195347 3.518847 38 H 3.801323 1.947137 4.085216 9.735296 1.947685 39 H 5.317705 3.599026 5.011920 11.585585 2.724557 40 H 7.604723 6.132478 5.880417 15.105307 4.740462 41 H 7.619031 5.367096 5.931095 14.054812 4.728656 42 H 6.418992 3.239035 2.154567 12.872232 4.037361 43 H 3.364248 7.402620 8.756312 7.762804 5.882142 44 H 7.112249 2.106055 2.154156 11.845749 5.001515 45 H 4.120759 8.301507 9.920910 5.643159 7.162963 46 H 2.462674 5.782419 7.942851 5.661710 4.860403 47 H 5.860906 9.682814 11.445778 3.501050 8.947057 48 H 4.858203 7.650234 9.798853 3.502963 7.255045 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837472 4.511111 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480234 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859831 5.851419 20 C 4.768890 4.825089 2.447648 4.712980 6.205053 21 C 4.944835 2.547153 3.672464 6.174613 5.472460 22 C 3.934287 4.638753 6.242204 4.770087 2.452464 23 C 5.093241 5.108611 2.803936 5.204383 6.558385 24 C 4.961558 5.591966 7.085299 5.364137 3.597618 25 C 5.687404 3.498113 4.296530 6.631040 6.185484 26 C 6.196923 6.730840 8.383472 6.644483 4.749360 27 C 5.242609 5.840016 7.099714 5.413394 4.136185 28 C 7.390585 7.856027 9.488036 7.724276 5.998895 29 C 6.607681 7.104848 8.370380 6.689963 5.524622 30 C 7.574717 8.026873 9.489843 7.751235 6.330706 31 C 8.951730 9.348258 10.790292 9.061101 7.743966 32 H 1.093170 2.830949 2.645476 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261365 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722979 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787134 3.891319 2.134660 3.677840 4.985590 40 H 5.163067 5.107560 3.433475 5.631378 6.486647 41 H 5.653771 5.732038 3.432499 5.421967 7.064752 42 H 5.135831 2.885249 3.971673 6.450513 5.658973 43 H 4.968225 5.524521 7.246705 5.806102 3.512021 44 H 6.536661 4.482065 5.098836 7.350340 7.022420 45 H 6.384861 6.909121 8.651796 6.950507 4.881177 46 H 4.590371 5.244213 6.256812 4.653986 3.728595 47 H 8.329752 8.756514 10.470757 8.698843 6.895260 48 H 7.068119 7.532775 8.616799 7.017716 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870154 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824671 4.349845 6.855401 4.591486 5.043045 22 C 6.701222 7.351366 1.374866 8.053101 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850356 1.474339 9.307500 9.221426 25 C 4.971999 4.410589 7.279363 5.656801 5.155034 26 C 9.167886 9.211533 2.517488 10.536938 10.579184 27 C 8.153790 7.632925 2.490905 9.461279 9.008476 28 C 10.364838 10.207636 3.789930 11.727261 11.589190 29 C 9.476050 8.802725 3.773090 10.767143 10.168924 30 C 10.511093 10.032148 4.287210 11.839926 11.410745 31 C 11.858177 11.251403 5.718908 13.173084 12.621021 32 H 2.750476 3.871104 4.322418 3.982830 4.839311 33 H 4.150611 4.513113 3.650918 5.485966 5.770790 34 H 2.900063 4.132129 4.823934 4.176736 5.126414 35 H 4.571719 3.870867 4.128506 5.593720 5.021164 36 H 3.373490 3.036143 5.372132 4.159168 3.877716 37 H 4.551155 4.660706 4.313691 5.515868 5.606084 38 H 4.047306 2.925770 4.969528 5.108155 4.250590 39 H 3.356723 1.083086 6.671859 3.874033 2.149662 40 H 2.155551 3.873924 8.684754 1.082992 3.416323 41 H 3.846009 2.168203 8.978189 3.405497 1.083817 42 H 3.748996 4.831327 7.131284 4.441380 5.401912 43 H 7.622843 8.392989 2.219316 8.962908 9.643480 44 H 5.862598 4.970523 7.982511 6.447430 5.625532 45 H 9.291745 9.602744 2.749723 10.662270 10.943901 46 H 7.394438 6.676412 2.679860 8.657724 8.040744 47 H 11.294660 11.236333 4.664060 12.665488 12.616456 48 H 9.813439 8.882868 4.639856 11.050969 10.217136 21 22 23 24 25 21 C 0.000000 22 C 6.939870 0.000000 23 C 5.126488 8.897539 0.000000 24 C 7.829243 2.544865 9.850680 0.000000 25 C 2.098493 7.726475 5.711967 7.948400 0.000000 26 C 8.877196 3.035533 11.155167 1.407115 9.067918 27 C 7.977366 3.786964 9.813500 1.406565 7.738817 28 C 9.904018 4.421827 12.262284 2.431996 9.878268 29 C 9.103238 4.971238 11.050375 2.432367 8.668888 30 C 10.013357 5.234326 12.222440 2.813037 9.702595 31 C 11.233160 6.642328 13.495431 4.244750 10.769667 32 H 4.989169 4.227658 4.857713 5.705385 6.083888 33 H 3.206484 3.878611 6.150666 4.666772 3.883868 34 H 2.655749 4.670640 5.116852 6.078342 4.152483 35 H 6.452473 4.889330 5.753963 4.937972 6.579964 36 H 6.207439 5.794686 4.346028 6.429291 6.650975 37 H 7.053861 4.629774 5.959654 5.384813 7.646225 38 H 3.704293 5.724643 5.156100 5.649575 3.172739 39 H 4.723204 7.343029 3.376873 7.483345 4.339567 40 H 5.104222 8.546818 2.165152 10.016714 6.404859 41 H 5.822748 9.490290 2.146821 9.898803 5.619297 42 H 1.080736 7.009621 5.209692 8.222031 3.157344 43 H 7.687285 1.079842 9.870384 2.952234 8.541916 44 H 3.143247 8.543543 6.314240 8.509152 1.081153 45 H 9.040812 2.737798 11.398046 2.167582 9.458920 46 H 7.373372 4.053389 8.911939 2.150086 7.029109 47 H 10.757129 5.080139 13.251012 3.414197 10.791271 48 H 9.418676 5.912399 11.202711 3.414756 8.755789 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794211 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728344 2.459427 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541877 8.419835 33 H 5.751439 4.969854 6.850348 6.206456 7.053713 34 H 7.111139 6.530318 8.327087 7.835525 8.654855 35 H 6.278481 4.732847 7.223826 5.923405 7.078351 36 H 7.726447 6.404362 8.791229 7.649915 8.764955 37 H 6.548064 5.585558 7.652555 6.843474 7.788464 38 H 6.978004 5.294906 7.828806 6.367332 7.569206 39 H 8.874047 7.086674 9.762552 8.163989 9.453071 40 H 11.187050 10.279571 12.426379 11.612953 12.629385 41 H 11.281853 9.556430 12.219918 10.639987 11.934484 42 H 9.202219 8.531776 10.309919 9.714350 10.550355 43 H 2.925389 4.330673 4.264608 5.333173 5.312876 44 H 9.625774 8.149270 10.322738 8.955518 10.020555 45 H 1.084447 3.408720 2.132062 3.878704 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.371000 3.258472 0.000000 34 H 10.015317 2.626678 1.778357 0.000000 35 H 8.323588 3.063800 4.285343 4.772423 0.000000 36 H 10.048717 2.501088 4.735473 4.551944 1.775492 37 H 9.102871 2.479091 4.868257 4.902488 1.773788 38 H 8.734748 4.050846 2.617917 3.475171 3.509056 39 H 10.603458 4.332201 4.555523 4.593098 3.573700 40 H 13.989386 4.506354 6.160430 4.656749 6.460752 41 H 13.082483 5.818781 6.625668 6.125802 5.584104 42 H 11.816764 4.953043 3.588877 2.556543 6.884704 43 H 6.650396 5.160836 4.728042 5.461422 5.941637 44 H 10.988796 7.016917 4.780256 5.205038 7.180226 45 H 4.589534 6.864848 5.947490 7.128799 6.743571 46 H 4.604687 5.593548 4.493821 6.030768 3.873487 47 H 2.681454 8.978771 7.732659 9.162523 8.243669 48 H 2.681888 8.068776 6.699155 8.358005 6.136573 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195155 4.736509 2.437528 0.000000 40 H 4.958320 6.157152 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381971 4.737896 43 H 6.825423 5.583468 6.725471 8.406027 9.388530 44 H 7.341774 8.396520 3.699605 4.735678 7.230589 45 H 8.036346 6.761533 7.502156 9.376745 11.223365 46 H 5.574389 4.970657 4.392935 6.073587 9.528906 47 H 9.776815 8.567568 8.855650 10.818040 13.326396 48 H 7.894941 7.254240 6.452425 8.137913 11.955072 41 42 43 44 45 41 H 0.000000 42 H 6.270887 0.000000 43 H 10.536961 7.685627 0.000000 44 H 5.904993 4.173174 9.360454 0.000000 45 H 11.717495 9.243559 2.261376 10.099015 0.000000 46 H 8.541908 7.991318 4.803786 7.415978 4.302299 47 H 13.269029 11.115770 4.711870 11.241883 2.453858 48 H 10.584805 10.119128 6.354715 8.923463 4.963199 46 47 48 46 H 0.000000 47 H 4.961738 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376004575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1634 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2410 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000536 -0.000002428 -0.000001896 2 9 0.000000315 -0.000002394 -0.000000510 3 9 -0.000000083 0.000000573 -0.000000096 4 8 -0.000000181 0.000001245 0.000000471 5 7 0.000000108 -0.000001009 0.000002628 6 7 0.000000053 0.000000128 -0.000001145 7 7 -0.000000729 -0.000000113 0.000003103 8 7 -0.000000414 -0.000001072 0.000004514 9 7 -0.000000452 0.000002894 0.000000008 10 6 0.000000014 -0.000000033 0.000000314 11 6 0.000000192 -0.000000322 -0.000001455 12 6 0.000000125 -0.000001102 0.000001185 13 6 -0.000000020 0.000000121 -0.000000252 14 6 0.000000214 0.000000814 -0.000002626 15 6 0.000000497 -0.000001199 -0.000001600 16 6 0.000000084 -0.000001100 -0.000000243 17 6 -0.000000328 0.000001417 0.000000287 18 6 0.000000199 -0.000000808 -0.000001237 19 6 0.000000099 -0.000000918 -0.000000367 20 6 -0.000000297 0.000001565 0.000000377 21 6 -0.000000187 -0.000002106 0.000003287 22 6 0.000000547 -0.000002439 -0.000001700 23 6 0.000000128 0.000000474 -0.000000170 24 6 0.000000123 -0.000000012 -0.000001123 25 6 -0.000000450 0.000000157 0.000004930 26 6 0.000000416 -0.000000683 -0.000001229 27 6 -0.000000166 0.000001475 -0.000000771 28 6 0.000000049 0.000000005 -0.000000920 29 6 -0.000000280 0.000002164 -0.000000287 30 6 -0.000000113 0.000001508 -0.000000541 31 6 -0.000000145 0.000002323 -0.000000393 32 1 0.000000463 -0.000001314 -0.000001856 33 1 -0.000000013 -0.000001305 0.000001281 34 1 0.000000211 -0.000002375 0.000000785 35 1 0.000000020 0.000001831 -0.000002159 36 1 0.000000129 0.000001226 -0.000002563 37 1 0.000000341 0.000000590 -0.000003596 38 1 -0.000000346 0.000001306 0.000001630 39 1 -0.000000349 0.000002322 0.000000627 40 1 0.000000328 -0.000001852 -0.000000603 41 1 -0.000000429 0.000002632 0.000000531 42 1 -0.000000091 -0.000002954 0.000003227 43 1 0.000000663 -0.000003015 -0.000001968 44 1 -0.000000777 0.000000832 0.000005388 45 1 0.000000416 -0.000001833 -0.000001639 46 1 -0.000000186 0.000001945 -0.000000440 47 1 0.000000218 -0.000000476 -0.000001167 48 1 -0.000000454 0.000003317 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005388 RMS 0.000001480 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 0.000000067 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= -7.73D-12 DEPred=-2.50D-11 R= 3.09D-01 Trust test= 3.09D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-7.51310867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.48545 0.51455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 -0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 0.00000 2.65566 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.300816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785101 2.573012 2 9 0 -3.575943 -1.125953 1.748582 3 9 0 -7.051387 -1.125027 -1.411085 4 8 0 -0.882150 0.266440 -1.285301 5 7 0 -2.115590 2.064144 0.705498 6 7 0 1.549896 -1.023392 0.242607 7 7 0 -1.794345 2.768367 -0.416000 8 7 0 -3.442152 3.817349 0.726057 9 7 0 8.661457 1.011308 -1.651982 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893978 -1.578997 0.258529 12 6 0 -1.436425 0.809747 1.008313 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817066 -2.549935 -0.934185 15 6 0 0.478253 -1.405637 0.870543 16 6 0 -3.986880 -0.904011 0.469163 17 6 0 -3.548266 -0.266485 -1.777161 18 6 0 2.663828 -0.995032 1.065034 19 6 0 -5.327197 -1.132322 0.191433 20 6 0 -4.886036 -0.481841 -2.108331 21 6 0 -3.098638 2.706282 1.366353 22 6 0 2.423530 -1.376951 2.363746 23 6 0 -5.753536 -0.911338 -1.112614 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620982 3.804830 -0.356641 26 6 0 5.141464 -0.594440 1.261487 27 6 0 4.024925 -0.131239 -0.833882 28 6 0 6.350350 -0.188761 0.714248 29 6 0 5.229251 0.276377 -1.392267 30 6 0 6.403534 0.251202 -0.620688 31 6 0 7.648663 0.670276 -1.189753 32 1 0 -1.535274 -2.019416 1.026508 33 1 0 -0.376972 1.023144 1.163579 34 1 0 -1.864326 0.423985 1.932567 35 1 0 -0.165979 -2.147807 -1.711268 36 1 0 -1.809388 -2.719932 -1.358776 37 1 0 -0.415362 -3.512142 -0.605501 38 1 0 -1.066909 1.224725 -1.353730 39 1 0 -2.850961 0.060750 -2.538579 40 1 0 -6.007418 -1.468684 0.964112 41 1 0 -5.253122 -0.322707 -3.115597 42 1 0 -3.519732 2.338873 2.291384 43 1 0 3.112713 -1.438322 3.192793 44 1 0 -2.623620 4.572574 -1.117859 45 1 0 5.124516 -0.935475 2.290775 46 1 0 3.117004 -0.112156 -1.424305 47 1 0 7.255030 -0.211784 1.311690 48 1 0 5.267180 0.615119 -2.421831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155649 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148494 4.814866 7 N 6.016603 4.798462 6.617038 2.801326 1.362676 8 N 7.243451 5.049722 6.482363 4.817482 2.198617 9 N 9.385264 12.879662 15.859237 9.579651 11.082009 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743187 2.978670 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267598 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026637 4.437268 5.686006 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043803 3.880714 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190742 5.932498 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226919 6.624420 25 C 7.160302 5.445781 6.711469 4.050451 2.100844 26 C 4.724800 8.747168 12.493589 6.596299 7.748679 27 C 4.999352 8.088990 11.135773 4.943815 6.700397 28 C 6.102536 10.023945 13.601477 7.517610 8.760582 29 C 6.319481 9.453195 12.360354 6.112345 7.844961 30 C 6.795677 10.348911 13.548197 7.315951 8.810279 31 C 8.223335 11.741041 14.810927 8.540900 10.043679 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341912 3.897982 7.469360 2.612435 2.077573 34 H 3.490568 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964131 6.967426 2.554004 5.232807 36 H 4.789701 3.913714 5.479508 3.127873 5.219422 37 H 3.803961 4.607046 7.098176 3.867519 5.975321 38 H 5.274529 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950931 3.507537 6.178953 4.903519 2.135913 43 H 2.456337 6.849923 11.162561 6.238467 6.766761 44 H 8.093217 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719417 12.727619 7.093162 7.995621 46 H 4.932211 7.475998 10.218721 4.019439 6.054121 47 H 6.799630 10.878261 14.591815 8.554925 9.662082 48 H 7.142311 9.930987 12.481859 6.263189 8.147709 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674208 12.650150 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444377 1.555467 13 C 4.697323 3.474569 4.468205 11.870333 1.542534 14 C 3.052488 5.432121 7.084475 10.150866 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759618 12.967195 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781832 6.883250 4.474003 19 C 6.878146 5.297678 5.323388 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064828 2.209483 1.327574 12.259001 3.632192 22 C 2.321093 6.534610 8.004312 7.793689 4.859774 23 C 7.428950 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714887 8.607158 5.409099 5.579326 25 C 6.408358 1.327067 1.358938 11.695089 4.164699 26 C 3.757855 7.888465 9.665869 4.843251 6.870239 27 C 2.842628 6.515078 8.589644 4.844805 5.639260 28 C 4.895244 8.738314 10.580272 3.518583 7.969275 29 C 4.230823 7.516250 9.603073 3.519604 6.931629 30 C 5.091923 8.578068 10.557872 2.596063 8.003276 31 C 6.489617 9.704179 11.686769 1.164350 9.321736 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957925 2.747693 4.170651 9.466823 2.167435 34 H 4.075264 3.319155 3.931936 11.134902 2.198860 35 H 2.833048 5.338358 7.228897 9.375881 2.851616 36 H 4.089922 5.568706 7.053261 11.119655 2.787020 37 H 3.282591 6.432908 8.040892 10.195360 3.518846 38 H 3.801314 1.947134 4.085216 9.735277 1.947685 39 H 5.317697 3.599024 5.011925 11.585568 2.724557 40 H 7.604725 6.132478 5.880425 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054796 4.728656 42 H 6.418990 3.239036 2.154567 12.872215 4.037363 43 H 3.364248 7.402624 8.756319 7.762802 5.882145 44 H 7.112239 2.106055 2.154156 11.845711 5.001516 45 H 4.120756 8.301549 9.920961 5.643160 7.162976 46 H 2.462677 5.782339 7.942770 5.661710 4.860375 47 H 5.860904 9.682840 11.445810 3.501049 8.947065 48 H 4.858205 7.650162 9.798772 3.502963 7.255022 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591965 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196921 6.730858 8.383476 6.644473 4.749359 27 C 5.242610 5.839989 7.099700 5.413412 4.136185 28 C 7.390583 7.856039 9.488038 7.724269 5.998895 29 C 6.607683 7.104822 8.370365 6.689980 5.524623 30 C 7.574717 8.026866 9.489836 7.751240 6.330706 31 C 8.951730 9.348249 10.790284 9.061107 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384857 6.909157 8.651807 6.950485 4.881175 46 H 4.590374 5.244164 6.256789 4.654020 3.728596 47 H 8.329750 8.756537 10.470763 8.698830 6.895259 48 H 7.068122 7.532734 8.616778 7.017743 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850349 1.474339 9.307500 9.221419 25 C 4.972003 4.410594 7.279358 5.656806 5.155040 26 C 9.167894 9.211533 2.517488 10.536944 10.579183 27 C 8.153780 7.632908 2.490905 9.461270 9.008461 28 C 10.364844 10.207632 3.789930 11.727266 11.589186 29 C 9.476039 8.802707 3.773090 10.767132 10.168907 30 C 10.511090 10.032136 4.287209 11.839922 11.410733 31 C 11.858173 11.251391 5.718907 13.173078 12.621008 32 H 2.750479 3.871106 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021159 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441387 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862603 4.970528 7.982504 6.447435 5.625538 45 H 9.291760 9.602749 2.749722 10.662284 10.943905 46 H 7.394419 6.676388 2.679860 8.657707 8.040722 47 H 11.294670 11.236333 4.664060 12.665497 12.616456 48 H 9.813421 8.882844 4.639856 11.050952 10.217113 21 22 23 24 25 21 C 0.000000 22 C 6.939879 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829239 2.544865 9.850677 0.000000 25 C 2.098493 7.726478 5.711972 7.948389 0.000000 26 C 8.877220 3.035533 11.155169 1.407115 9.067937 27 C 7.977324 3.786963 9.813487 1.406565 7.738764 28 C 9.904033 4.421827 12.262284 2.431996 9.878278 29 C 9.103194 4.971237 11.050361 2.432367 8.668833 30 C 10.013342 5.234326 12.222432 2.813037 9.702571 31 C 11.233142 6.642327 13.495421 4.244750 10.769638 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878617 6.150667 4.666771 3.883867 34 H 2.655749 4.670653 5.116851 6.078346 4.152483 35 H 6.452474 4.889327 5.753958 4.937972 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629771 5.959651 5.384818 7.646226 38 H 3.704292 5.724641 5.156100 5.649564 3.172738 39 H 4.723206 7.343027 3.376873 7.483335 4.339571 40 H 5.104227 8.546828 2.165152 10.016717 6.404864 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080737 7.009632 5.209698 8.222030 3.157344 43 H 7.687295 1.079842 9.870391 2.952233 8.541919 44 H 3.143247 8.543545 6.314245 8.509138 1.081153 45 H 9.040863 2.737800 11.398054 2.167582 9.458966 46 H 7.373301 4.053387 8.911920 2.150086 7.029023 47 H 10.757161 5.080140 13.251015 3.414197 10.791299 48 H 9.418610 5.912397 11.202692 3.414756 8.755705 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751461 4.969823 6.850363 6.206428 7.053707 34 H 7.111162 6.530297 8.327104 7.835505 8.654853 35 H 6.278469 4.732866 7.223817 5.923423 7.078355 36 H 7.726438 6.404377 8.791222 7.649930 8.764959 37 H 6.548049 5.585590 7.652547 6.843503 7.788475 38 H 6.978009 5.294870 7.828806 6.367298 7.569189 39 H 8.874043 7.086653 9.762544 8.163967 9.453056 40 H 11.187059 10.279564 12.426386 11.612945 12.629384 41 H 11.281849 9.556413 12.219911 10.639968 11.934470 42 H 9.202245 8.531739 10.309937 9.714313 10.550343 43 H 2.925390 4.330670 4.264608 5.333170 5.312874 44 H 9.625791 8.149212 10.322745 8.955456 10.020527 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370992 3.258469 0.000000 34 H 10.015313 2.626676 1.778357 0.000000 35 H 8.323593 3.063800 4.285346 4.772424 0.000000 36 H 10.048722 2.501088 4.735473 4.551941 1.775492 37 H 9.102883 2.479090 4.868258 4.902487 1.773788 38 H 8.734730 4.050846 2.617917 3.475170 3.509057 39 H 10.603441 4.332202 4.555523 4.593097 3.573695 40 H 13.989383 4.506359 6.160431 4.656749 6.460749 41 H 13.082468 5.818785 6.625669 6.125802 5.584098 42 H 11.816750 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728047 5.461435 5.941633 44 H 10.988763 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864844 5.947531 7.128839 6.743547 46 H 4.604688 5.593551 4.493765 6.030729 3.873526 47 H 2.681454 8.978769 7.732686 9.162551 8.243654 48 H 2.681888 8.068779 6.699112 8.357972 6.136601 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736506 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314824 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583465 6.725469 8.406025 9.388542 44 H 7.341776 8.396520 3.699605 4.735682 7.230594 45 H 8.036326 6.761499 7.502174 9.376745 11.223381 46 H 5.574418 4.970710 4.392876 6.073559 9.528892 47 H 9.776803 8.567549 8.855659 10.818036 13.326407 48 H 7.894965 7.254283 6.452375 8.137885 11.955058 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.904999 4.173174 9.360455 0.000000 45 H 11.717496 9.243612 2.261380 10.099059 0.000000 46 H 8.541886 7.991255 4.803783 7.415887 4.302299 47 H 13.269026 11.115806 4.711871 11.241909 2.453859 48 H 10.584781 10.119068 6.354711 8.923370 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376461552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3531 785. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1651 1450. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000568 -0.000002686 -0.000001932 2 9 0.000000374 -0.000002354 -0.000000673 3 9 -0.000000086 0.000000567 -0.000000111 4 8 -0.000000222 0.000001257 0.000000511 5 7 -0.000000340 -0.000000953 0.000002719 6 7 0.000000174 -0.000000078 -0.000001222 7 7 -0.000000364 0.000000229 0.000003233 8 7 -0.000000445 -0.000001378 0.000004865 9 7 -0.000000376 0.000002907 -0.000000054 10 6 -0.000000024 -0.000000067 0.000000035 11 6 0.000000245 -0.000000432 -0.000001484 12 6 0.000000049 -0.000001332 0.000001189 13 6 -0.000000063 0.000000089 0.000000066 14 6 0.000000198 0.000000887 -0.000002535 15 6 0.000000298 -0.000000881 -0.000001454 16 6 0.000000226 -0.000001047 -0.000000243 17 6 -0.000000182 0.000001434 0.000000349 18 6 0.000000309 -0.000000778 -0.000001403 19 6 0.000000203 -0.000000925 -0.000000332 20 6 -0.000000242 0.000001618 0.000000237 21 6 -0.000000194 -0.000001879 0.000003474 22 6 0.000000501 -0.000002240 -0.000001719 23 6 -0.000000081 0.000000408 -0.000000032 24 6 0.000000161 -0.000000028 -0.000001053 25 6 -0.000000492 0.000000003 0.000004476 26 6 0.000000189 -0.000000692 -0.000001275 27 6 -0.000000117 0.000001399 -0.000000595 28 6 0.000000094 0.000000057 -0.000000984 29 6 -0.000000242 0.000002171 -0.000000359 30 6 -0.000000132 0.000001516 -0.000000583 31 6 -0.000000257 0.000002286 -0.000000273 32 1 0.000000398 -0.000001320 -0.000001845 33 1 0.000000034 -0.000001311 0.000001254 34 1 0.000000205 -0.000002341 0.000000822 35 1 0.000000020 0.000001801 -0.000002174 36 1 0.000000163 0.000001210 -0.000002562 37 1 0.000000366 0.000000588 -0.000003617 38 1 -0.000000367 0.000001296 0.000001576 39 1 -0.000000381 0.000002341 0.000000565 40 1 0.000000319 -0.000001848 -0.000000625 41 1 -0.000000420 0.000002643 0.000000493 42 1 0.000000039 -0.000002918 0.000003049 43 1 0.000000645 -0.000003036 -0.000001884 44 1 -0.000000780 0.000000858 0.000005379 45 1 0.000000445 -0.000001790 -0.000001651 46 1 -0.000000200 0.000001927 -0.000000471 47 1 0.000000224 -0.000000459 -0.000001153 48 1 -0.000000439 0.000003284 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005379 RMS 0.000001477 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 0.000000023 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= 1.55D-11 DEPred=-2.30D-11 R=-6.72D-01 Trust test=-6.72D-01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.37579714D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.620929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785099 2.573007 2 9 0 -3.575939 -1.125958 1.748579 3 9 0 -7.051388 -1.125026 -1.411082 4 8 0 -0.882152 0.266447 -1.285303 5 7 0 -2.115593 2.064143 0.705504 6 7 0 1.549897 -1.023391 0.242602 7 7 0 -1.794351 2.768371 -0.415991 8 7 0 -3.442160 3.817344 0.726071 9 7 0 8.661465 1.011292 -1.651981 10 6 0 -1.571930 -0.220244 -0.149371 11 6 0 -0.893976 -1.578995 0.258522 12 6 0 -1.436425 0.809746 1.008314 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817063 -2.549929 -0.934196 15 6 0 0.478254 -1.405635 0.870537 16 6 0 -3.986879 -0.904013 0.469162 17 6 0 -3.548269 -0.266479 -1.777160 18 6 0 2.663828 -0.995031 1.065032 19 6 0 -5.327196 -1.132324 0.191433 20 6 0 -4.886039 -0.481836 -2.108330 21 6 0 -3.098642 2.706276 1.366363 22 6 0 2.423528 -1.376949 2.363744 23 6 0 -5.753537 -0.911336 -1.112612 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620991 3.804831 -0.356628 26 6 0 5.141459 -0.594411 1.261497 27 6 0 4.024934 -0.131271 -0.833893 28 6 0 6.350347 -0.188736 0.714259 29 6 0 5.229262 0.276341 -1.392277 30 6 0 6.403539 0.251194 -0.620688 31 6 0 7.648670 0.670264 -1.189752 32 1 0 -1.535272 -2.019417 1.026499 33 1 0 -0.376973 1.023144 1.163578 34 1 0 -1.864323 0.423980 1.932568 35 1 0 -0.165976 -2.147797 -1.711277 36 1 0 -1.809385 -2.719925 -1.358788 37 1 0 -0.415358 -3.512136 -0.605515 38 1 0 -1.066913 1.224733 -1.353728 39 1 0 -2.850965 0.060759 -2.538579 40 1 0 -6.007415 -1.468689 0.964112 41 1 0 -5.253127 -0.322699 -3.115594 42 1 0 -3.519733 2.338862 2.291393 43 1 0 3.112710 -1.438322 3.192791 44 1 0 -2.623633 4.572578 -1.117844 45 1 0 5.124504 -0.935419 2.290794 46 1 0 3.117019 -0.112209 -1.424324 47 1 0 7.255021 -0.211737 1.311710 48 1 0 5.267198 0.615058 -2.421850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463816 0.000000 3 F 8.794686 4.697042 0.000000 4 O 4.668649 4.289490 6.325464 0.000000 5 N 5.155643 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148498 4.814869 7 N 6.016600 4.798461 6.617037 2.801327 1.362676 8 N 7.243444 5.049719 6.482358 4.817482 2.198617 9 N 9.385265 12.879663 15.859244 9.579659 11.082022 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743182 2.978669 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872740 3.048640 4.335278 16 C 5.267592 1.361998 3.602135 3.753326 3.516748 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278461 10.026637 4.437271 5.686007 19 C 6.570205 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698408 21 C 6.043796 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036144 10.202294 5.190743 5.932495 23 C 7.535923 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657020 11.188023 5.226924 6.624424 25 C 7.160298 5.445779 6.711466 4.050451 2.100844 26 C 4.724799 8.747161 12.493588 6.596298 7.748667 27 C 4.999353 8.088995 11.135780 4.943829 6.700422 28 C 6.102536 10.023939 13.601478 7.517611 8.760575 29 C 6.319482 9.453200 12.360362 6.112358 7.844987 30 C 6.795677 10.348911 13.548202 7.315958 8.810289 31 C 8.223336 11.741041 14.810933 8.540908 10.043691 32 H 2.778626 2.341792 6.096660 3.316048 4.137061 33 H 3.341908 3.897981 7.469359 2.612434 2.077573 34 H 3.490560 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964132 6.967429 2.554004 5.232807 36 H 4.789702 3.913716 5.479510 3.127872 5.219423 37 H 3.803965 4.607046 7.098177 3.867519 5.975321 38 H 5.274528 4.630904 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964477 2.577775 2.617161 5.859939 5.262514 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950922 3.507533 6.178950 4.903519 2.135913 43 H 2.456337 6.849916 11.162557 6.238468 6.766758 44 H 8.093213 6.449541 7.221752 4.647963 3.142443 45 H 4.454132 8.719405 12.727615 7.093156 7.995594 46 H 4.932211 7.476008 10.218731 4.019462 6.054164 47 H 6.799630 10.878252 14.591814 8.554924 9.662066 48 H 7.142311 9.930996 12.481870 6.263207 8.147747 6 7 8 9 10 6 N 0.000000 7 N 5.098549 0.000000 8 N 6.970444 2.262725 0.000000 9 N 7.635691 10.674225 12.650170 0.000000 10 C 3.247229 3.008717 4.535005 10.416184 0.000000 11 C 2.506286 4.490572 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626055 10.444385 1.555467 13 C 4.697324 3.474568 4.468203 11.870339 1.542534 14 C 3.052487 5.432121 7.084474 10.150862 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759614 12.967199 2.584976 17 C 5.535671 3.760230 4.791141 12.277050 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474004 19 C 6.878146 5.297677 5.323383 14.271507 3.879441 20 C 6.873241 4.794412 5.348042 13.637175 3.858662 21 C 6.064830 2.209483 1.327574 12.259016 3.632192 22 C 2.321093 6.534609 8.004308 7.793689 4.859773 23 C 7.428951 5.449833 5.575270 14.552653 4.346410 24 C 2.463842 6.714894 8.607164 5.409099 5.579329 25 C 6.408363 1.327067 1.358938 11.695111 4.164698 26 C 3.757856 7.888455 9.665856 4.843251 6.870235 27 C 2.842627 6.515109 8.589676 4.844805 5.639271 28 C 4.895245 8.738309 10.580265 3.518583 7.969273 29 C 4.230823 7.516282 9.603107 3.519604 6.931640 30 C 5.091923 8.578082 10.557887 2.596063 8.003281 31 C 6.489617 9.704195 11.686787 1.164350 9.321741 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957927 2.747693 4.170652 9.466830 2.167434 34 H 4.075263 3.319155 3.931936 11.134907 2.198860 35 H 2.833047 5.338359 7.228896 9.375877 2.851616 36 H 4.089921 5.568706 7.053260 11.119651 2.787020 37 H 3.282588 6.432909 8.040891 10.195352 3.518846 38 H 3.801320 1.947136 4.085216 9.735289 1.947684 39 H 5.317701 3.599024 5.011923 11.585578 2.724557 40 H 7.604724 6.132477 5.880420 15.105307 4.740463 41 H 7.619028 5.367094 5.931100 14.054806 4.728656 42 H 6.418991 3.239036 2.154567 12.872228 4.037362 43 H 3.364248 7.402623 8.756315 7.762803 5.882143 44 H 7.112246 2.106055 2.154156 11.845737 5.001516 45 H 4.120757 8.301524 9.920930 5.643159 7.162968 46 H 2.462675 5.782390 7.942822 5.661710 4.860393 47 H 5.860905 9.682826 11.445792 3.501050 8.947060 48 H 4.858204 7.650209 9.798824 3.502963 7.255036 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638757 6.242206 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204381 6.558386 24 C 4.961558 5.591966 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185484 26 C 6.196922 6.730848 8.383474 6.644479 4.749359 27 C 5.242610 5.840007 7.099709 5.413401 4.136185 28 C 7.390584 7.856032 9.488037 7.724274 5.998895 29 C 6.607682 7.104839 8.370374 6.689970 5.524623 30 C 7.574717 8.026871 9.489841 7.751237 6.330706 31 C 8.951730 9.348256 10.790289 9.061103 7.743966 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175690 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787133 3.891318 2.134660 3.677838 4.985588 40 H 5.163068 5.107560 3.433475 5.631376 6.486650 41 H 5.653771 5.732039 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658975 43 H 4.968225 5.524525 7.246708 5.806101 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022420 45 H 6.384859 6.909135 8.651800 6.950498 4.881176 46 H 4.590372 5.244195 6.256803 4.653999 3.728595 47 H 8.329751 8.756524 10.470760 8.698838 6.895259 48 H 7.068120 7.532760 8.616791 7.017727 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349848 6.855401 4.591488 5.043048 22 C 6.701226 7.351366 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850353 1.474339 9.307501 9.221423 25 C 4.972000 4.410592 7.279362 5.656802 5.155037 26 C 9.167889 9.211533 2.517488 10.536941 10.579183 27 C 8.153786 7.632918 2.490905 9.461276 9.008470 28 C 10.364841 10.207634 3.789930 11.727264 11.589188 29 C 9.476046 8.802718 3.773090 10.767139 10.168918 30 C 10.511092 10.032143 4.287210 11.839925 11.410740 31 C 11.858176 11.251398 5.718908 13.173082 12.621016 32 H 2.750478 3.871105 4.322418 3.982833 4.839313 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823937 4.176735 5.126414 35 H 4.571718 3.870865 4.128505 5.593718 5.021162 36 H 3.373487 3.036141 5.372132 4.159166 3.877713 37 H 4.551153 4.660705 4.313692 5.515867 5.606082 38 H 4.047306 2.925770 4.969525 5.108155 4.250590 39 H 3.356723 1.083086 6.671855 3.874033 2.149663 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748999 4.831330 7.131286 4.441383 5.401915 43 H 7.622847 8.392989 2.219315 8.962912 9.643481 44 H 5.862600 4.970525 7.982509 6.447431 5.625535 45 H 9.291751 9.602746 2.749722 10.662276 10.943903 46 H 7.394431 6.676403 2.679860 8.657718 8.040735 47 H 11.294665 11.236333 4.664060 12.665492 12.616456 48 H 9.813432 8.882859 4.639856 11.050962 10.217127 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126491 8.897541 0.000000 24 C 7.829243 2.544865 9.850679 0.000000 25 C 2.098493 7.726477 5.711969 7.948397 0.000000 26 C 8.877206 3.035533 11.155168 1.407115 9.067926 27 C 7.977351 3.786964 9.813495 1.406565 7.738799 28 C 9.904025 4.421827 12.262284 2.431996 9.878273 29 C 9.103223 4.971238 11.050370 2.432367 8.668869 30 C 10.013353 5.234326 12.222437 2.813037 9.702588 31 C 11.233155 6.642328 13.495427 4.244750 10.769658 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206483 3.878614 6.150667 4.666773 3.883868 34 H 2.655749 4.670646 5.116852 6.078345 4.152483 35 H 6.452473 4.889329 5.753961 4.937972 6.579965 36 H 6.207438 5.794685 4.346025 6.429292 6.650975 37 H 7.053861 4.629773 5.959652 5.384816 7.646226 38 H 3.704293 5.724642 5.156100 5.649571 3.172739 39 H 4.723206 7.343028 3.376873 7.483340 4.339570 40 H 5.104224 8.546823 2.165152 10.016716 6.404860 41 H 5.822751 9.490291 2.146821 9.898799 5.619300 42 H 1.080736 7.009625 5.209695 8.222032 3.157344 43 H 7.687289 1.079842 9.870387 2.952234 8.541918 44 H 3.143247 8.543545 6.314241 8.509148 1.081153 45 H 9.040832 2.737799 11.398049 2.167582 9.458938 46 H 7.373346 4.053388 8.911932 2.150086 7.029078 47 H 10.757143 5.080140 13.251013 3.414197 10.791283 48 H 9.418652 5.912398 11.202704 3.414756 8.755759 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419835 33 H 5.751448 4.969844 6.850355 6.206447 7.053712 34 H 7.111149 6.530311 8.327095 7.835518 8.654855 35 H 6.278476 4.732855 7.223823 5.923412 7.078353 36 H 7.726444 6.404368 8.791226 7.649921 8.764957 37 H 6.548058 5.585571 7.652552 6.843486 7.788469 38 H 6.978006 5.294892 7.828806 6.367320 7.569200 39 H 8.874045 7.086665 9.762548 8.163980 9.453065 40 H 11.187054 10.279569 12.426382 11.612950 12.629385 41 H 11.281851 9.556423 12.219915 10.639979 11.934478 42 H 9.202230 8.531763 10.309927 9.714337 10.550352 43 H 2.925389 4.330672 4.264608 5.333171 5.312875 44 H 9.625782 8.149249 10.322743 8.955497 10.020547 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370999 3.258471 0.000000 34 H 10.015317 2.626676 1.778357 0.000000 35 H 8.323590 3.063800 4.285345 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551943 1.775492 37 H 9.102876 2.479090 4.868258 4.902487 1.773788 38 H 8.734742 4.050846 2.617916 3.475170 3.509057 39 H 10.603451 4.332201 4.555523 4.593098 3.573698 40 H 13.989385 4.506357 6.160430 4.656749 6.460750 41 H 13.082477 5.818783 6.625669 6.125802 5.584101 42 H 11.816760 4.953044 3.588875 2.556543 6.884705 43 H 6.650395 5.160836 4.728045 5.461428 5.941635 44 H 10.988786 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864847 5.947507 7.128815 6.743561 46 H 4.604688 5.593549 4.493801 6.030754 3.873502 47 H 2.681454 8.978770 7.732671 9.162535 8.243663 48 H 2.681888 8.068777 6.699141 8.357993 6.136584 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958317 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381973 4.737899 43 H 6.825423 5.583467 6.725470 8.406026 9.388536 44 H 7.341775 8.396520 3.699606 4.735681 7.230590 45 H 8.036338 6.761520 7.502163 9.376744 11.223372 46 H 5.574400 4.970678 4.392913 6.073575 9.528901 47 H 9.776810 8.567561 8.855653 10.818038 13.326401 48 H 7.894950 7.254257 6.452406 8.137902 11.955067 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685632 0.000000 44 H 5.904996 4.173174 9.360455 0.000000 45 H 11.717495 9.243580 2.261377 10.099033 0.000000 46 H 8.541899 7.991295 4.803785 7.415945 4.302299 47 H 13.269028 11.115785 4.711870 11.241895 2.453859 48 H 10.584795 10.119107 6.354713 8.923430 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691313 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375650726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1351 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2898 1270. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000583 -0.000002602 -0.000001906 2 9 0.000000372 -0.000002386 -0.000000517 3 9 -0.000000048 0.000000574 -0.000000092 4 8 -0.000000216 0.000001245 0.000000499 5 7 0.000000016 -0.000001173 0.000002612 6 7 0.000000110 -0.000000010 -0.000001178 7 7 -0.000000571 0.000000111 0.000003296 8 7 -0.000000377 -0.000001120 0.000004523 9 7 -0.000000418 0.000002903 -0.000000025 10 6 0.000000025 -0.000000048 0.000000201 11 6 0.000000216 -0.000000368 -0.000001455 12 6 0.000000057 -0.000001216 0.000001163 13 6 0.000000015 0.000000114 -0.000000076 14 6 0.000000203 0.000000863 -0.000002556 15 6 0.000000384 -0.000000975 -0.000001564 16 6 0.000000106 -0.000001068 -0.000000313 17 6 -0.000000307 0.000001422 0.000000275 18 6 0.000000227 -0.000000820 -0.000001301 19 6 0.000000111 -0.000000922 -0.000000391 20 6 -0.000000271 0.000001583 0.000000344 21 6 -0.000000173 -0.000001916 0.000003347 22 6 0.000000529 -0.000002297 -0.000001722 23 6 0.000000037 0.000000446 -0.000000107 24 6 0.000000112 -0.000000023 -0.000001119 25 6 -0.000000601 0.000000092 0.000004754 26 6 0.000000331 -0.000000684 -0.000001265 27 6 -0.000000141 0.000001439 -0.000000662 28 6 0.000000105 0.000000032 -0.000000961 29 6 -0.000000290 0.000002171 -0.000000335 30 6 -0.000000143 0.000001491 -0.000000515 31 6 -0.000000178 0.000002311 -0.000000336 32 1 0.000000425 -0.000001325 -0.000001854 33 1 0.000000001 -0.000001312 0.000001263 34 1 0.000000211 -0.000002350 0.000000815 35 1 0.000000030 0.000001816 -0.000002183 36 1 0.000000141 0.000001212 -0.000002569 37 1 0.000000361 0.000000580 -0.000003611 38 1 -0.000000358 0.000001307 0.000001583 39 1 -0.000000368 0.000002333 0.000000598 40 1 0.000000328 -0.000001848 -0.000000613 41 1 -0.000000414 0.000002636 0.000000524 42 1 -0.000000048 -0.000002973 0.000003209 43 1 0.000000643 -0.000003025 -0.000001922 44 1 -0.000000773 0.000000817 0.000005410 45 1 0.000000435 -0.000001816 -0.000001634 46 1 -0.000000186 0.000001940 -0.000000452 47 1 0.000000205 -0.000000468 -0.000001176 48 1 -0.000000439 0.000003307 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005410 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000036 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= -6.73D-11 DEPred=-2.62D-12 R= 2.57D+01 Trust test= 2.57D+01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.76259994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 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0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13409 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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 0.000032 0.000004 NO Predicted change in Energy=-8.735842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785100 2.573017 2 9 0 -3.575948 -1.125949 1.748583 3 9 0 -7.051385 -1.125028 -1.411090 4 8 0 -0.882147 0.266434 -1.285299 5 7 0 -2.115589 2.064144 0.705493 6 7 0 1.549895 -1.023392 0.242610 7 7 0 -1.794342 2.768364 -0.416006 8 7 0 -3.442146 3.817353 0.726047 9 7 0 8.661451 1.011318 -1.651985 10 6 0 -1.571929 -0.220249 -0.149366 11 6 0 -0.893979 -1.578998 0.258536 12 6 0 -1.436425 0.809748 1.008313 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817069 -2.549941 -0.934176 15 6 0 0.478253 -1.405638 0.870548 16 6 0 -3.986882 -0.904010 0.469163 17 6 0 -3.548263 -0.266490 -1.777162 18 6 0 2.663828 -0.995033 1.065036 19 6 0 -5.327199 -1.132320 0.191431 20 6 0 -4.886033 -0.481846 -2.108334 21 6 0 -3.098635 2.706286 1.366346 22 6 0 2.423532 -1.376952 2.363749 23 6 0 -5.753535 -0.911339 -1.112617 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620976 3.804829 -0.356650 26 6 0 5.141468 -0.594463 1.261478 27 6 0 4.024917 -0.131214 -0.833873 28 6 0 6.350353 -0.188781 0.714239 29 6 0 5.229242 0.276405 -1.392259 30 6 0 6.403531 0.251207 -0.620689 31 6 0 7.648659 0.670284 -1.189755 32 1 0 -1.535274 -2.019414 1.026517 33 1 0 -0.376973 1.023144 1.163580 34 1 0 -1.864329 0.423988 1.932567 35 1 0 -0.165981 -2.147815 -1.711260 36 1 0 -1.809391 -2.719938 -1.358766 37 1 0 -0.415366 -3.512147 -0.605489 38 1 0 -1.066906 1.224720 -1.353730 39 1 0 -2.850956 0.060742 -2.538580 40 1 0 -6.007421 -1.468679 0.964110 41 1 0 -5.253117 -0.322714 -3.115601 42 1 0 -3.519732 2.338880 2.291378 43 1 0 3.112716 -1.438321 3.192794 44 1 0 -2.623611 4.572572 -1.117870 45 1 0 5.124525 -0.935521 2.290759 46 1 0 3.116992 -0.112113 -1.424290 47 1 0 7.255037 -0.211823 1.311674 48 1 0 5.267166 0.615167 -2.421817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463830 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155652 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343475 8.759399 3.148490 4.814864 7 N 6.016606 4.798463 6.617038 2.801325 1.362676 8 N 7.243455 5.049725 6.482367 4.817482 2.198617 9 N 9.385264 12.879663 15.859232 9.579644 11.082001 10 C 3.912037 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743191 2.978671 6.412849 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157609 7.872742 3.048637 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308919 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278469 10.026638 4.437265 5.686006 19 C 6.570216 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155527 4.698409 21 C 6.043808 3.880716 6.165821 4.230475 1.347388 22 C 1.724365 6.036157 10.202300 5.190740 5.932502 23 C 7.535932 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657025 11.188019 5.226914 6.624418 25 C 7.160305 5.445783 6.711472 4.050451 2.100844 26 C 4.724800 8.747176 12.493590 6.596299 7.748690 27 C 4.999352 8.088988 11.135767 4.943803 6.700377 28 C 6.102536 10.023951 13.601477 7.517609 8.760590 29 C 6.319481 9.453193 12.360347 6.112333 7.844942 30 C 6.795676 10.348913 13.548193 7.315945 8.810273 31 C 8.223335 11.741042 14.810922 8.540894 10.043672 32 H 2.778626 2.341796 6.096666 3.316048 4.137061 33 H 3.341913 3.897982 7.469360 2.612436 2.077573 34 H 3.490575 2.316418 6.362785 3.368110 2.063723 35 H 4.398456 4.964131 6.967423 2.554004 5.232807 36 H 4.789700 3.913712 5.479505 3.127874 5.219422 37 H 3.803959 4.607046 7.098174 3.867519 5.975321 38 H 5.274528 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342910 3.883090 40 H 6.964490 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950938 3.507539 6.178956 4.903519 2.135913 43 H 2.456338 6.849931 11.162565 6.238465 6.766765 44 H 8.093219 6.449546 7.221759 4.647962 3.142443 45 H 4.454132 8.719429 12.727623 7.093166 7.995643 46 H 4.932210 7.475991 10.218712 4.019420 6.054088 47 H 6.799630 10.878270 14.591816 8.554927 9.662097 48 H 7.142310 9.930981 12.481849 6.263173 8.147679 6 7 8 9 10 6 N 0.000000 7 N 5.098540 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674196 12.650136 0.000000 10 C 3.247224 3.008716 4.535007 10.416175 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444373 1.555466 13 C 4.697321 3.474568 4.468208 11.870329 1.542534 14 C 3.052489 5.432120 7.084476 10.150870 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542696 4.367733 4.759621 12.967193 2.584977 17 C 5.535665 3.760229 4.791147 12.277035 2.560811 18 C 1.384932 6.019296 7.781831 6.883250 4.474003 19 C 6.878146 5.297678 5.323392 14.271500 3.879442 20 C 6.873236 4.794412 5.348050 13.637160 3.858662 21 C 6.064826 2.209483 1.327574 12.258992 3.632193 22 C 2.321093 6.534612 8.004315 7.793689 4.859775 23 C 7.428948 5.449834 5.575279 14.552641 4.346410 24 C 2.463842 6.714882 8.607153 5.409099 5.579325 25 C 6.408354 1.327067 1.358938 11.695074 4.164700 26 C 3.757855 7.888474 9.665880 4.843251 6.870242 27 C 2.842628 6.515055 8.589619 4.844805 5.639252 28 C 4.895244 8.738319 10.580279 3.518583 7.969276 29 C 4.230824 7.516227 9.603047 3.519604 6.931621 30 C 5.091923 8.578059 10.557862 2.596063 8.003273 31 C 6.489617 9.704168 11.686757 1.164350 9.321732 32 H 3.335391 5.007076 6.147706 10.969636 2.149660 33 H 2.957924 2.747694 4.170650 9.466819 2.167435 34 H 4.075265 3.319156 3.931936 11.134901 2.198860 35 H 2.833049 5.338358 7.228897 9.375884 2.851616 36 H 4.089923 5.568705 7.053262 11.119658 2.787020 37 H 3.282594 6.432907 8.040893 10.195367 3.518846 38 H 3.801309 1.947133 4.085216 9.735267 1.947684 39 H 5.317692 3.599023 5.011927 11.585559 2.724556 40 H 7.604726 6.132478 5.880429 15.105302 4.740464 41 H 7.619022 5.367094 5.931107 14.054787 4.728656 42 H 6.418990 3.239036 2.154567 12.872208 4.037364 43 H 3.364248 7.402626 8.756322 7.762801 5.882146 44 H 7.112234 2.106055 2.154156 11.845693 5.001517 45 H 4.120754 8.301570 9.920987 5.643160 7.162983 46 H 2.462678 5.782299 7.942729 5.661711 4.860361 47 H 5.860904 9.682854 11.445827 3.501049 8.947069 48 H 4.858205 7.650126 9.798733 3.502963 7.255010 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511116 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638764 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591965 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730868 8.383479 6.644468 4.749358 27 C 5.242611 5.839976 7.099692 5.413421 4.136186 28 C 7.390583 7.856046 9.488039 7.724266 5.998894 29 C 6.607683 7.104810 8.370358 6.689989 5.524623 30 C 7.574717 8.026863 9.489833 7.751243 6.330706 31 C 8.951730 9.348246 10.790280 9.061110 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775408 39 H 3.787132 3.891318 2.134659 3.677836 4.985584 40 H 5.163070 5.107561 3.433475 5.631374 6.486655 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971679 6.450516 5.658980 43 H 4.968226 5.524533 7.246712 5.806100 3.512021 44 H 6.536661 4.482066 5.098841 7.350342 7.022418 45 H 6.384855 6.909175 8.651813 6.950474 4.881173 46 H 4.590375 5.244139 6.256777 4.654036 3.728596 47 H 8.329749 8.756549 10.470767 8.698823 6.895258 48 H 7.068123 7.532715 8.616767 7.017756 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349851 6.855402 4.591494 5.043052 22 C 6.701234 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850345 1.474339 9.307501 9.221416 25 C 4.972005 4.410596 7.279356 5.656808 5.155043 26 C 9.167898 9.211532 2.517488 10.536948 10.579182 27 C 8.153775 7.632899 2.490905 9.461265 9.008452 28 C 10.364847 10.207631 3.789930 11.727268 11.589184 29 C 9.476034 8.802697 3.773090 10.767127 10.168898 30 C 10.511089 10.032131 4.287209 11.839920 11.410728 31 C 11.858171 11.251384 5.718907 13.173076 12.621001 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650920 5.485967 5.770791 34 H 2.900062 4.132127 4.823944 4.176735 5.126413 35 H 4.571715 3.870860 4.128504 5.593714 5.021156 36 H 3.373483 3.036138 5.372132 4.159160 3.877710 37 H 4.551152 4.660703 4.313694 5.515864 5.606080 38 H 4.047307 2.925771 4.969518 5.108156 4.250591 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749004 4.831333 7.131290 4.441390 5.401920 43 H 7.622857 8.392991 2.219315 8.962923 9.643485 44 H 5.862605 4.970530 7.982501 6.447437 5.625541 45 H 9.291767 9.602751 2.749721 10.662290 10.943907 46 H 7.394410 6.676375 2.679861 8.657699 8.040711 47 H 11.294676 11.236333 4.664060 12.665501 12.616455 48 H 9.813413 8.882831 4.639856 11.050943 10.217101 21 22 23 24 25 21 C 0.000000 22 C 6.939883 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829237 2.544865 9.850676 0.000000 25 C 2.098493 7.726480 5.711975 7.948383 0.000000 26 C 8.877232 3.035534 11.155170 1.407115 9.067946 27 C 7.977303 3.786962 9.813481 1.406565 7.738738 28 C 9.904042 4.421827 12.262283 2.431996 9.878283 29 C 9.103174 4.971236 11.050354 2.432367 8.668805 30 C 10.013336 5.234325 12.222428 2.813037 9.702560 31 C 11.233133 6.642327 13.495416 4.244750 10.769625 32 H 4.989171 4.227658 4.857720 5.705385 6.083890 33 H 3.206482 3.878620 6.150667 4.666771 3.883867 34 H 2.655749 4.670659 5.116851 6.078348 4.152483 35 H 6.452474 4.889325 5.753955 4.937972 6.579966 36 H 6.207438 5.794684 4.346020 6.429293 6.650977 37 H 7.053863 4.629770 5.959650 5.384821 7.646226 38 H 3.704292 5.724639 5.156101 5.649559 3.172738 39 H 4.723208 7.343025 3.376873 7.483329 4.339573 40 H 5.104230 8.546834 2.165152 10.016718 6.404866 41 H 5.822755 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009639 5.209701 8.222030 3.157343 43 H 7.687299 1.079842 9.870394 2.952233 8.541920 44 H 3.143247 8.543545 6.314248 8.509131 1.081153 45 H 9.040889 2.737801 11.398058 2.167582 9.458989 46 H 7.373266 4.053386 8.911911 2.150086 7.028980 47 H 10.757179 5.080141 13.251017 3.414197 10.791313 48 H 9.418577 5.912396 11.202681 3.414756 8.755663 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751472 4.969809 6.850372 6.206415 7.053704 34 H 7.111174 6.530288 8.327113 7.835496 8.654853 35 H 6.278462 4.732876 7.223813 5.923431 7.078357 36 H 7.726433 6.404385 8.791219 7.649938 8.764961 37 H 6.548042 5.585605 7.652542 6.843518 7.788480 38 H 6.978011 5.294852 7.828806 6.367280 7.569181 39 H 8.874040 7.086642 9.762540 8.163955 9.453048 40 H 11.187064 10.279560 12.426390 11.612940 12.629383 41 H 11.281847 9.556404 12.219907 10.639958 11.934463 42 H 9.202259 8.531722 10.309947 9.714295 10.550339 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625799 8.149183 10.322749 8.955425 10.020513 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370989 3.258467 0.000000 34 H 10.015313 2.626674 1.778357 0.000000 35 H 8.323595 3.063800 4.285348 4.772424 0.000000 36 H 10.048725 2.501089 4.735473 4.551940 1.775492 37 H 9.102889 2.479090 4.868259 4.902487 1.773788 38 H 8.734721 4.050845 2.617917 3.475169 3.509058 39 H 10.603432 4.332203 4.555524 4.593096 3.573692 40 H 13.989382 4.506362 6.160431 4.656749 6.460747 41 H 13.082459 5.818787 6.625670 6.125801 5.584095 42 H 11.816744 4.953047 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728050 5.461442 5.941631 44 H 10.988746 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864842 5.947553 7.128860 6.743535 46 H 4.604688 5.593553 4.493737 6.030709 3.873545 47 H 2.681454 8.978768 7.732701 9.162565 8.243646 48 H 2.681888 8.068781 6.699092 8.357956 6.136616 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195153 4.736505 2.437529 0.000000 40 H 4.958312 6.157148 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381975 4.737905 43 H 6.825422 5.583464 6.725467 8.406023 9.388549 44 H 7.341777 8.396521 3.699605 4.735685 7.230596 45 H 8.036315 6.761482 7.502183 9.376745 11.223390 46 H 5.574432 4.970737 4.392847 6.073544 9.528885 47 H 9.776796 8.567540 8.855663 10.818033 13.326413 48 H 7.894977 7.254305 6.452351 8.137870 11.955050 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360455 0.000000 45 H 11.717496 9.243640 2.261382 10.099082 0.000000 46 H 8.541874 7.991224 4.803781 7.415841 4.302299 47 H 13.269023 11.115824 4.711871 11.241922 2.453860 48 H 10.584768 10.119040 6.354709 8.923323 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376443392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3167 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000601 -0.000002835 -0.000001923 2 9 0.000000433 -0.000002346 -0.000000699 3 9 -0.000000062 0.000000564 -0.000000111 4 8 -0.000000252 0.000001257 0.000000523 5 7 -0.000000434 -0.000001040 0.000002686 6 7 0.000000257 -0.000000193 -0.000001235 7 7 -0.000000195 0.000000386 0.000003365 8 7 -0.000000375 -0.000001443 0.000004843 9 7 -0.000000420 0.000002894 -0.000000048 10 6 -0.000000011 -0.000000085 -0.000000062 11 6 0.000000254 -0.000000471 -0.000001468 12 6 -0.000000022 -0.000001435 0.000001176 13 6 -0.000000034 0.000000086 0.000000229 14 6 0.000000177 0.000000916 -0.000002466 15 6 0.000000204 -0.000000693 -0.000001420 16 6 0.000000249 -0.000001019 -0.000000293 17 6 -0.000000152 0.000001436 0.000000341 18 6 0.000000330 -0.000000780 -0.000001473 19 6 0.000000228 -0.000000929 -0.000000339 20 6 -0.000000216 0.000001639 0.000000202 21 6 -0.000000214 -0.000001731 0.000003576 22 6 0.000000497 -0.000002111 -0.000001773 23 6 -0.000000172 0.000000384 0.000000025 24 6 0.000000152 -0.000000035 -0.000001040 25 6 -0.000000667 -0.000000040 0.000004382 26 6 0.000000043 -0.000000708 -0.000001310 27 6 -0.000000118 0.000001346 -0.000000449 28 6 0.000000125 0.000000024 -0.000000860 29 6 -0.000000412 0.000002178 -0.000000491 30 6 -0.000000234 0.000001473 -0.000000521 31 6 0.000000031 0.000002378 -0.000000371 32 1 0.000000368 -0.000001321 -0.000001856 33 1 0.000000047 -0.000001314 0.000001238 34 1 0.000000204 -0.000002319 0.000000842 35 1 0.000000036 0.000001791 -0.000002203 36 1 0.000000173 0.000001198 -0.000002568 37 1 0.000000382 0.000000583 -0.000003632 38 1 -0.000000380 0.000001303 0.000001543 39 1 -0.000000398 0.000002350 0.000000536 40 1 0.000000319 -0.000001844 -0.000000633 41 1 -0.000000407 0.000002649 0.000000479 42 1 0.000000086 -0.000002929 0.000003016 43 1 0.000000623 -0.000003050 -0.000001840 44 1 -0.000000768 0.000000842 0.000005389 45 1 0.000000466 -0.000001760 -0.000001654 46 1 -0.000000186 0.000001916 -0.000000488 47 1 0.000000245 -0.000000438 -0.000001154 48 1 -0.000000402 0.000003275 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000058 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= 4.46D-11 DEPred=-8.74D-12 R=-5.10D+00 Trust test=-5.10D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.34292132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 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 0.000377 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.886365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761281 -1.785099 2.573000 2 9 0 -3.575934 -1.125967 1.748576 3 9 0 -7.051389 -1.125024 -1.411078 4 8 0 -0.882155 0.266457 -1.285304 5 7 0 -2.115596 2.064141 0.705515 6 7 0 1.549899 -1.023391 0.242597 7 7 0 -1.794356 2.768377 -0.415977 8 7 0 -3.442170 3.817337 0.726089 9 7 0 8.661475 1.011273 -1.651981 10 6 0 -1.571931 -0.220240 -0.149373 11 6 0 -0.893975 -1.578993 0.258512 12 6 0 -1.436425 0.809744 1.008317 13 6 0 -3.058005 -0.467613 -0.480735 14 6 0 -0.817060 -2.549920 -0.934211 15 6 0 0.478254 -1.405634 0.870529 16 6 0 -3.986877 -0.904016 0.469160 17 6 0 -3.548272 -0.266469 -1.777159 18 6 0 2.663828 -0.995029 1.065029 19 6 0 -5.327194 -1.132327 0.191433 20 6 0 -4.886043 -0.481826 -2.108327 21 6 0 -3.098646 2.706268 1.366377 22 6 0 2.423525 -1.376947 2.363740 23 6 0 -5.753538 -0.911334 -1.112610 24 6 0 3.958288 -0.571922 0.500201 25 6 0 -2.621001 3.804832 -0.356610 26 6 0 5.141450 -0.594367 1.261512 27 6 0 4.024947 -0.131319 -0.833909 28 6 0 6.350341 -0.188697 0.714275 29 6 0 5.229277 0.276288 -1.392293 30 6 0 6.403545 0.251184 -0.620688 31 6 0 7.648678 0.670250 -1.189752 32 1 0 -1.535271 -2.019420 1.026486 33 1 0 -0.376973 1.023143 1.163579 34 1 0 -1.864321 0.423974 1.932569 35 1 0 -0.165974 -2.147782 -1.711290 36 1 0 -1.809381 -2.719916 -1.358804 37 1 0 -0.415352 -3.512128 -0.605536 38 1 0 -1.066918 1.224742 -1.353725 39 1 0 -2.850971 0.060774 -2.538578 40 1 0 -6.007411 -1.468698 0.964112 41 1 0 -5.253133 -0.322684 -3.115590 42 1 0 -3.519736 2.338848 2.291405 43 1 0 3.112705 -1.438323 3.192789 44 1 0 -2.623645 4.572583 -1.117822 45 1 0 5.124487 -0.935333 2.290823 46 1 0 3.117040 -0.112290 -1.424353 47 1 0 7.255007 -0.211662 1.311738 48 1 0 5.267222 0.614968 -2.421878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463806 0.000000 3 F 8.794680 4.697042 0.000000 4 O 4.668648 4.289489 6.325464 0.000000 5 N 5.155635 3.660240 6.246023 2.952355 0.000000 6 N 2.575441 5.343469 8.759403 3.148504 4.814873 7 N 6.016594 4.798461 6.617038 2.801328 1.362676 8 N 7.243436 5.049716 6.482352 4.817481 2.198617 9 N 9.385266 12.879664 15.859253 9.579669 11.082038 10 C 3.912030 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101358 6.395887 2.406074 3.868410 12 C 3.743175 2.978668 6.412849 2.421378 1.458244 13 C 5.064387 2.381493 4.152692 2.433210 2.950441 14 C 3.921306 4.103215 6.412846 2.838923 5.066010 15 C 1.767061 4.157598 7.872738 3.048642 4.335277 16 C 5.267585 1.361999 3.602135 3.753325 3.516748 17 C 6.308912 3.629092 3.625322 2.762990 3.694317 18 C 2.553013 6.278456 10.026637 4.437275 5.686006 19 C 6.570198 2.343426 2.353921 4.888326 4.560269 20 C 7.450209 4.123954 2.364019 4.155528 4.698407 21 C 6.043787 3.880709 6.165811 4.230475 1.347388 22 C 1.724365 6.036135 10.202290 5.190743 5.932489 23 C 7.535918 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657017 11.188025 5.226929 6.624428 25 C 7.160292 5.445777 6.711462 4.050451 2.100844 26 C 4.724799 8.747149 12.493586 6.596295 7.748646 27 C 4.999353 8.089002 11.135790 4.943848 6.700458 28 C 6.102536 10.023930 13.601478 7.517611 8.760561 29 C 6.319482 9.453207 12.360372 6.112377 7.845022 30 C 6.795677 10.348911 13.548207 7.315967 8.810300 31 C 8.223337 11.741042 14.810941 8.540918 10.043705 32 H 2.778626 2.341789 6.096657 3.316047 4.137062 33 H 3.341903 3.897980 7.469359 2.612434 2.077573 34 H 3.490550 2.316418 6.362787 3.368110 2.063723 35 H 4.398464 4.964132 6.967432 2.554003 5.232807 36 H 4.789704 3.913718 5.479514 3.127871 5.219424 37 H 3.803969 4.607047 7.098180 3.867518 5.975321 38 H 5.274526 4.630903 6.429509 0.978330 2.458614 39 H 6.525630 4.507063 4.507869 2.342913 3.883091 40 H 6.964469 2.577776 2.617161 5.859939 5.262514 41 H 8.406657 5.207530 2.604388 4.775195 5.490165 42 H 5.950912 3.507530 6.178946 4.903518 2.135913 43 H 2.456336 6.849906 11.162552 6.238469 6.766751 44 H 8.093208 6.449540 7.221748 4.647963 3.142443 45 H 4.454132 8.719387 12.727609 7.093147 7.995552 46 H 4.932212 7.476023 10.218745 4.019495 6.054227 47 H 6.799629 10.878238 14.591811 8.554919 9.662039 48 H 7.142312 9.931009 12.481885 6.263233 8.147802 6 7 8 9 10 6 N 0.000000 7 N 5.098555 0.000000 8 N 6.970450 2.262725 0.000000 9 N 7.635692 10.674245 12.650194 0.000000 10 C 3.247232 3.008718 4.535004 10.416191 0.000000 11 C 2.506286 4.490573 5.986009 10.082960 1.572324 12 C 3.586760 2.448054 3.626055 10.444394 1.555467 13 C 4.697327 3.474569 4.468199 11.870346 1.542534 14 C 3.052484 5.432122 7.084473 10.150857 2.571615 15 C 1.299551 4.923639 6.532229 8.897730 2.578491 16 C 5.542695 4.367732 4.759610 12.967204 2.584976 17 C 5.535675 3.760230 4.791136 12.277060 2.560811 18 C 1.384932 6.019303 7.781835 6.883251 4.474005 19 C 6.878147 5.297678 5.323378 14.271512 3.879441 20 C 6.873244 4.794413 5.348036 13.637186 3.858661 21 C 6.064834 2.209483 1.327574 12.259035 3.632191 22 C 2.321093 6.534604 8.004303 7.793691 4.859771 23 C 7.428953 5.449834 5.575264 14.552661 4.346410 24 C 2.463842 6.714900 8.607171 5.409100 5.579332 25 C 6.408370 1.327067 1.358938 11.695137 4.164697 26 C 3.757857 7.888436 9.665834 4.843252 6.870229 27 C 2.842626 6.515151 8.589722 4.844806 5.639285 28 C 4.895246 8.738297 10.580250 3.518584 7.969270 29 C 4.230822 7.516324 9.603154 3.519605 6.931653 30 C 5.091923 8.578097 10.557905 2.596064 8.003286 31 C 6.489618 9.704213 11.686809 1.164350 9.321748 32 H 3.335391 5.007078 6.147702 10.969636 2.149660 33 H 2.957930 2.747692 4.170653 9.466839 2.167434 34 H 4.075263 3.319155 3.931936 11.134913 2.198861 35 H 2.833046 5.338360 7.228895 9.375873 2.851616 36 H 4.089920 5.568708 7.053259 11.119647 2.787021 37 H 3.282583 6.432909 8.040890 10.195342 3.518847 38 H 3.801326 1.947137 4.085216 9.735305 1.947685 39 H 5.317707 3.599025 5.011919 11.585591 2.724558 40 H 7.604724 6.132478 5.880415 15.105310 4.740462 41 H 7.619032 5.367095 5.931093 14.054818 4.728656 42 H 6.418994 3.239036 2.154567 12.872243 4.037361 43 H 3.364248 7.402618 8.756309 7.762805 5.882141 44 H 7.112253 2.106055 2.154156 11.845767 5.001515 45 H 4.120760 8.301483 9.920881 5.643160 7.162955 46 H 2.462672 5.782462 7.942896 5.661711 4.860418 47 H 5.860907 9.682800 11.445760 3.501050 8.947053 48 H 4.858202 7.650274 9.798896 3.502963 7.255057 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172697 3.119691 1.398411 3.837472 4.511110 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480234 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859831 5.851419 20 C 4.768890 4.825089 2.447648 4.712980 6.205054 21 C 4.944835 2.547153 3.672464 6.174613 5.472460 22 C 3.934287 4.638750 6.242203 4.770088 2.452464 23 C 5.093241 5.108611 2.803936 5.204384 6.558385 24 C 4.961558 5.591968 7.085300 5.364136 3.597618 25 C 5.687404 3.498113 4.296529 6.631040 6.185484 26 C 6.196923 6.730831 8.383469 6.644489 4.749360 27 C 5.242608 5.840033 7.099721 5.413384 4.136185 28 C 7.390585 7.856021 9.488035 7.724280 5.998896 29 C 6.607681 7.104864 8.370387 6.689954 5.524622 30 C 7.574717 8.026878 9.489846 7.751233 6.330707 31 C 8.951730 9.348265 10.790296 9.061099 7.743967 32 H 1.093170 2.830949 2.645476 2.154435 2.110767 33 H 2.803132 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836168 4.261364 3.156430 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787134 3.891319 2.134660 3.677841 4.985590 40 H 5.163067 5.107560 3.433475 5.631378 6.486647 41 H 5.653772 5.732038 3.432499 5.421968 7.064752 42 H 5.135830 2.885249 3.971672 6.450513 5.658972 43 H 4.968224 5.524519 7.246704 5.806103 3.512021 44 H 6.536661 4.482065 5.098835 7.350340 7.022421 45 H 6.384863 6.909101 8.651790 6.950519 4.881178 46 H 4.590369 5.244242 6.256824 4.653968 3.728594 47 H 8.329753 8.756502 10.470754 8.698851 6.895260 48 H 7.068118 7.532798 8.616810 7.017702 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677965 6.870155 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205737 2.430363 0.000000 21 C 3.824670 4.349845 6.855401 4.591484 5.043044 22 C 6.701220 7.351365 1.374866 8.053100 8.615707 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850358 1.474339 9.307501 9.221427 25 C 4.971998 4.410588 7.279364 5.656799 5.155033 26 C 9.167882 9.211532 2.517488 10.536935 10.579183 27 C 8.153796 7.632932 2.490904 9.461284 9.008482 28 C 10.364836 10.207636 3.789931 11.727260 11.589190 29 C 9.476055 8.802732 3.773090 10.767148 10.168931 30 C 10.511095 10.032151 4.287210 11.839928 11.410748 31 C 11.858180 11.251408 5.718908 13.173087 12.621026 32 H 2.750475 3.871103 4.322418 3.982830 4.839310 33 H 4.150611 4.513112 3.650918 5.485965 5.770790 34 H 2.900063 4.132129 4.823933 4.176736 5.126414 35 H 4.571720 3.870868 4.128507 5.593720 5.021165 36 H 3.373490 3.036143 5.372132 4.159169 3.877716 37 H 4.551155 4.660707 4.313691 5.515868 5.606085 38 H 4.047305 2.925769 4.969530 5.108155 4.250590 39 H 3.356723 1.083086 6.671860 3.874033 2.149662 40 H 2.155551 3.873924 8.684753 1.082992 3.416323 41 H 3.846009 2.168203 8.978190 3.405497 1.083817 42 H 3.748995 4.831326 7.131284 4.441379 5.401911 43 H 7.622841 8.392988 2.219316 8.962906 9.643479 44 H 5.862597 4.970522 7.982513 6.447428 5.625530 45 H 9.291738 9.602740 2.749723 10.662265 10.943898 46 H 7.394448 6.676423 2.679860 8.657732 8.040753 47 H 11.294656 11.236331 4.664060 12.665485 12.616455 48 H 9.813448 8.882878 4.639856 11.050977 10.217145 21 22 23 24 25 21 C 0.000000 22 C 6.939867 0.000000 23 C 5.126487 8.897538 0.000000 24 C 7.829247 2.544865 9.850681 0.000000 25 C 2.098493 7.726473 5.711965 7.948405 0.000000 26 C 8.877183 3.035532 11.155165 1.407115 9.067906 27 C 7.977390 3.786964 9.813505 1.406565 7.738846 28 C 9.904010 4.421827 12.262283 2.431996 9.878261 29 C 9.103262 4.971239 11.050380 2.432367 8.668918 30 C 10.013366 5.234327 12.222443 2.813037 9.702607 31 C 11.233171 6.642329 13.495435 4.244751 10.769682 32 H 4.989168 4.227657 4.857712 5.705385 6.083887 33 H 3.206484 3.878609 6.150666 4.666775 3.883868 34 H 2.655749 4.670636 5.116852 6.078343 4.152483 35 H 6.452473 4.889332 5.753964 4.937972 6.579965 36 H 6.207438 5.794687 4.346028 6.429291 6.650975 37 H 7.053861 4.629776 5.959655 5.384812 7.646225 38 H 3.704293 5.724642 5.156099 5.649579 3.172739 39 H 4.723204 7.343029 3.376873 7.483348 4.339567 40 H 5.104220 8.546816 2.165152 10.016715 6.404857 41 H 5.822748 9.490290 2.146821 9.898805 5.619295 42 H 1.080736 7.009617 5.209690 8.222034 3.157344 43 H 7.687282 1.079842 9.870383 2.952234 8.541914 44 H 3.143247 8.543542 6.314238 8.509158 1.081153 45 H 9.040784 2.737797 11.398042 2.167583 9.458893 46 H 7.373411 4.053390 8.911947 2.150086 7.029156 47 H 10.757111 5.080139 13.251010 3.414197 10.791254 48 H 9.418713 5.912399 11.202720 3.414756 8.755834 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831151 6.159710 8.101351 7.541875 8.419835 33 H 5.751428 4.969873 6.850341 6.206474 7.053719 34 H 7.111130 6.530332 8.327080 7.835538 8.654859 35 H 6.278488 4.732837 7.223831 5.923395 7.078349 36 H 7.726453 6.404353 8.791233 7.649907 8.764953 37 H 6.548073 5.585543 7.652561 6.843459 7.788460 38 H 6.977999 5.294923 7.828803 6.367349 7.569213 39 H 8.874047 7.086682 9.762552 8.163996 9.453075 40 H 11.187047 10.279576 12.426377 11.612958 12.629387 41 H 11.281853 9.556436 12.219919 10.639993 11.934488 42 H 9.202206 8.531798 10.309910 9.714372 10.550362 43 H 2.925388 4.330674 4.264608 5.333174 5.312877 44 H 9.625763 8.149300 10.322731 8.955550 10.020569 45 H 1.084447 3.408720 2.132061 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371007 3.258473 0.000000 34 H 10.015322 2.626678 1.778357 0.000000 35 H 8.323586 3.063800 4.285343 4.772423 0.000000 36 H 10.048715 2.501088 4.735473 4.551945 1.775492 37 H 9.102866 2.479091 4.868257 4.902487 1.773788 38 H 8.734756 4.050846 2.617916 3.475171 3.509056 39 H 10.603463 4.332201 4.555523 4.593098 3.573701 40 H 13.989388 4.506354 6.160430 4.656749 6.460752 41 H 13.082488 5.818780 6.625668 6.125803 5.584105 42 H 11.816774 4.953043 3.588877 2.556543 6.884704 43 H 6.650397 5.160836 4.728040 5.461418 5.941638 44 H 10.988813 7.016917 4.780256 5.205038 7.180227 45 H 4.589535 6.864850 5.947467 7.128779 6.743583 46 H 4.604688 5.593546 4.493854 6.030793 3.873466 47 H 2.681454 8.978772 7.732646 9.162511 8.243678 48 H 2.681888 8.068774 6.699182 8.358025 6.136557 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195156 4.736510 2.437528 0.000000 40 H 4.958320 6.157152 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468419 7.229343 4.532607 5.381971 4.737894 43 H 6.825424 5.583469 6.725471 8.406027 9.388527 44 H 7.341774 8.396520 3.699606 4.735677 7.230587 45 H 8.036357 6.761552 7.502143 9.376741 11.223359 46 H 5.574373 4.970629 4.392966 6.073599 9.528914 47 H 9.776823 8.567580 8.855642 10.818039 13.326392 48 H 7.894928 7.254217 6.452450 8.137924 11.955080 41 42 43 44 45 41 H 0.000000 42 H 6.270886 0.000000 43 H 10.536961 7.685623 0.000000 44 H 5.904991 4.173174 9.360452 0.000000 45 H 11.717493 9.243531 2.261373 10.098988 0.000000 46 H 8.541916 7.991354 4.803788 7.416027 4.302299 47 H 13.269029 11.115752 4.711869 11.241866 2.453858 48 H 10.584814 10.119162 6.354716 8.923512 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691317 0.0621619 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374650448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2410 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000002401 -0.000001895 2 9 0.000000315 -0.000002407 -0.000000450 3 9 -0.000000078 0.000000574 -0.000000091 4 8 -0.000000187 0.000001249 0.000000468 5 7 0.000000213 -0.000001046 0.000002556 6 7 0.000000027 0.000000150 -0.000001159 7 7 -0.000000814 -0.000000159 0.000003181 8 7 -0.000000438 -0.000000951 0.000004427 9 7 -0.000000432 0.000002902 0.000000001 10 6 0.000000019 -0.000000024 0.000000370 11 6 0.000000179 -0.000000300 -0.000001460 12 6 0.000000113 -0.000001045 0.000001174 13 6 0.000000003 0.000000126 -0.000000305 14 6 0.000000217 0.000000810 -0.000002634 15 6 0.000000494 -0.000001229 -0.000001622 16 6 0.000000052 -0.000001099 -0.000000290 17 6 -0.000000360 0.000001411 0.000000282 18 6 0.000000164 -0.000000837 -0.000001168 19 6 0.000000067 -0.000000920 -0.000000382 20 6 -0.000000303 0.000001554 0.000000412 21 6 -0.000000137 -0.000002183 0.000003267 22 6 0.000000545 -0.000002458 -0.000001679 23 6 0.000000175 0.000000488 -0.000000196 24 6 0.000000126 -0.000000005 -0.000001145 25 6 -0.000000434 0.000000151 0.000004966 26 6 0.000000509 -0.000000663 -0.000001245 27 6 -0.000000130 0.000001500 -0.000000813 28 6 0.000000072 0.000000047 -0.000001045 29 6 -0.000000153 0.000002171 -0.000000225 30 6 -0.000000126 0.000001497 -0.000000516 31 6 -0.000000330 0.000002262 -0.000000317 32 1 0.000000472 -0.000001320 -0.000001854 33 1 -0.000000025 -0.000001310 0.000001286 34 1 0.000000218 -0.000002381 0.000000785 35 1 0.000000022 0.000001833 -0.000002162 36 1 0.000000124 0.000001227 -0.000002564 37 1 0.000000341 0.000000586 -0.000003593 38 1 -0.000000338 0.000001302 0.000001628 39 1 -0.000000348 0.000002318 0.000000639 40 1 0.000000330 -0.000001853 -0.000000599 41 1 -0.000000426 0.000002630 0.000000542 42 1 -0.000000122 -0.000002966 0.000003276 43 1 0.000000655 -0.000003011 -0.000001987 44 1 -0.000000780 0.000000836 0.000005388 45 1 0.000000413 -0.000001845 -0.000001626 46 1 -0.000000197 0.000001950 -0.000000443 47 1 0.000000189 -0.000000481 -0.000001186 48 1 -0.000000459 0.000003316 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005388 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000083 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= 1.18D-11 DEPred=-2.89D-11 R=-4.10D-01 Trust test=-4.10D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.08837324D-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: 0.44333 0.55667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 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-0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00001 -0.00000 0.00001 0.00815 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00001 -0.00000 0.00001 -3.13408 D105 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D108 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 -0.00000 0.00000 -0.00000 3.13532 D112 -0.00391 -0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.313827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785100 2.573010 2 9 0 -3.575943 -1.125958 1.748580 3 9 0 -7.051386 -1.125026 -1.411087 4 8 0 -0.882150 0.266444 -1.285300 5 7 0 -2.115592 2.064143 0.705503 6 7 0 1.549896 -1.023392 0.242605 7 7 0 -1.794348 2.768369 -0.415993 8 7 0 -3.442155 3.817347 0.726066 9 7 0 8.661461 1.011299 -1.651984 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578996 0.258526 12 6 0 -1.436426 0.809746 1.008315 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549932 -0.934190 15 6 0 0.478254 -1.405636 0.870540 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548266 -0.266481 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886036 -0.481837 -2.108332 21 6 0 -3.098640 2.706278 1.366360 22 6 0 2.423530 -1.376950 2.363745 23 6 0 -5.753536 -0.911336 -1.112616 24 6 0 3.958285 -0.571921 0.500202 25 6 0 -2.620986 3.804831 -0.356632 26 6 0 5.141460 -0.594420 1.261493 27 6 0 4.024930 -0.131261 -0.833890 28 6 0 6.350348 -0.188743 0.714254 29 6 0 5.229257 0.276353 -1.392275 30 6 0 6.403537 0.251197 -0.620689 31 6 0 7.648666 0.670270 -1.189754 32 1 0 -1.535273 -2.019417 1.026504 33 1 0 -0.376974 1.023143 1.163581 34 1 0 -1.864327 0.423981 1.932568 35 1 0 -0.165978 -2.147801 -1.711272 36 1 0 -1.809387 -2.719929 -1.358781 37 1 0 -0.415361 -3.512139 -0.605508 38 1 0 -1.066910 1.224730 -1.353726 39 1 0 -2.850962 0.060757 -2.538579 40 1 0 -6.007417 -1.468688 0.964109 41 1 0 -5.253123 -0.322701 -3.115597 42 1 0 -3.519734 2.338867 2.291390 43 1 0 3.112712 -1.438322 3.192792 44 1 0 -2.623625 4.572577 -1.117848 45 1 0 5.124509 -0.935437 2.290787 46 1 0 3.117013 -0.112192 -1.424318 47 1 0 7.255024 -0.211751 1.311702 48 1 0 5.267190 0.615078 -2.421845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668648 4.289490 6.325463 0.000000 5 N 5.155645 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016601 4.798462 6.617038 2.801326 1.362676 8 N 7.243447 5.049722 6.482362 4.817482 2.198617 9 N 9.385265 12.879664 15.859240 9.579654 11.082017 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743184 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043799 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190741 5.932496 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188021 5.226920 6.624422 25 C 7.160299 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747165 12.493588 6.596296 7.748670 27 C 4.999353 8.088995 11.135776 4.943822 6.700413 28 C 6.102536 10.023943 13.601477 7.517608 8.760577 29 C 6.319481 9.453200 12.360357 6.112351 7.844978 30 C 6.795677 10.348913 13.548198 7.315953 8.810285 31 C 8.223336 11.741043 14.810929 8.540904 10.043686 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341908 3.897982 7.469359 2.612435 2.077573 34 H 3.490565 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803964 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630904 6.429509 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507537 6.178953 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238466 6.766760 44 H 8.093214 6.449544 7.221755 4.647962 3.142443 45 H 4.454132 8.719412 12.727617 7.093156 7.995603 46 H 4.932211 7.476005 10.218725 4.019452 6.054150 47 H 6.799630 10.878257 14.591814 8.554922 9.662071 48 H 7.142311 9.930994 12.481863 6.263199 8.147734 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674217 12.650160 0.000000 10 C 3.247227 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586757 2.448054 3.626056 10.444383 1.555467 13 C 4.697324 3.474568 4.468205 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367733 4.759618 12.967198 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323387 14.271505 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064830 2.209483 1.327574 12.259010 3.632192 22 C 2.321093 6.534608 8.004310 7.793690 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714890 8.607160 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695100 4.164699 26 C 3.757856 7.888456 9.665859 4.843252 6.870236 27 C 2.842627 6.515097 8.589664 4.844806 5.639266 28 C 4.895245 8.738309 10.580265 3.518584 7.969273 29 C 4.230823 7.516269 9.603093 3.519605 6.931635 30 C 5.091923 8.578075 10.557880 2.596063 8.003278 31 C 6.489618 9.704187 11.686779 1.164350 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170651 9.466829 2.167435 34 H 4.075265 3.319155 3.931936 11.134907 2.198860 35 H 2.833047 5.338358 7.228897 9.375879 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282590 6.432908 8.040892 10.195357 3.518846 38 H 3.801316 1.947134 4.085216 9.735282 1.947685 39 H 5.317698 3.599023 5.011924 11.585571 2.724557 40 H 7.604725 6.132478 5.880424 15.105306 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418992 3.239036 2.154567 12.872224 4.037363 43 H 3.364248 7.402623 8.756317 7.762803 5.882144 44 H 7.112241 2.106055 2.154156 11.845723 5.001516 45 H 4.120757 8.301531 9.920939 5.643160 7.162970 46 H 2.462676 5.782371 7.942803 5.661711 4.860386 47 H 5.860905 9.682829 11.445796 3.501050 8.947061 48 H 4.858204 7.650191 9.798804 3.502963 7.255031 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196922 6.730852 8.383474 6.644477 4.749359 27 C 5.242610 5.840002 7.099704 5.413405 4.136185 28 C 7.390584 7.856035 9.488037 7.724273 5.998895 29 C 6.607682 7.104834 8.370370 6.689973 5.524623 30 C 7.574717 8.026870 9.489838 7.751239 6.330706 31 C 8.951730 9.348255 10.790287 9.061105 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384859 6.909143 8.651803 6.950494 4.881175 46 H 4.590373 5.244185 6.256797 4.654006 3.728595 47 H 8.329751 8.756529 10.470761 8.698836 6.895259 48 H 7.068121 7.532752 8.616785 7.017732 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591491 5.043049 22 C 6.701229 7.351366 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410593 7.279359 5.656805 5.155039 26 C 9.167892 9.211531 2.517488 10.536943 10.579182 27 C 8.153784 7.632912 2.490905 9.461273 9.008464 28 C 10.364842 10.207632 3.789930 11.727265 11.589185 29 C 9.476043 8.802711 3.773090 10.767136 10.168911 30 C 10.511092 10.032138 4.287210 11.839923 11.410735 31 C 11.858175 11.251393 5.718908 13.173081 12.621011 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925770 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441386 5.401917 43 H 7.622851 8.392990 2.219315 8.962917 9.643482 44 H 5.862602 4.970527 7.982505 6.447434 5.625537 45 H 9.291755 9.602746 2.749722 10.662280 10.943903 46 H 7.394426 6.676395 2.679860 8.657713 8.040728 47 H 11.294667 11.236332 4.664060 12.665494 12.616454 48 H 9.813428 8.882850 4.639856 11.050957 10.217119 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711971 7.948392 0.000000 26 C 8.877210 3.035533 11.155168 1.407115 9.067927 27 C 7.977341 3.786963 9.813491 1.406565 7.738784 28 C 9.904028 4.421827 12.262283 2.431996 9.878272 29 C 9.103212 4.971237 11.050364 2.432367 8.668854 30 C 10.013349 5.234326 12.222434 2.813037 9.702579 31 C 11.233150 6.642328 13.495423 4.244750 10.769648 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666773 3.883867 34 H 2.655749 4.670651 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959651 5.384817 7.646226 38 H 3.704292 5.724640 5.156100 5.649566 3.172738 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104227 8.546828 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009630 5.209697 8.222032 3.157343 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543543 6.314244 8.509141 1.081153 45 H 9.040842 2.737799 11.398051 2.167582 9.458945 46 H 7.373330 4.053388 8.911926 2.150086 7.029057 47 H 10.757148 5.080140 13.251014 3.414197 10.791285 48 H 9.418637 5.912398 11.202697 3.414756 8.755738 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751453 4.969838 6.850359 6.206442 7.053711 34 H 7.111156 6.530308 8.327100 7.835516 8.654857 35 H 6.278474 4.732858 7.223821 5.923415 7.078354 36 H 7.726442 6.404371 8.791225 7.649924 8.764958 37 H 6.548056 5.585578 7.652551 6.843492 7.788472 38 H 6.978004 5.294882 7.828804 6.367309 7.569193 39 H 8.874041 7.086658 9.762544 8.163971 9.453058 40 H 11.187057 10.279567 12.426385 11.612948 12.629385 41 H 11.281848 9.556416 12.219911 10.639971 11.934472 42 H 9.202236 8.531756 10.309931 9.714329 10.550349 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625781 8.149233 10.322739 8.955479 10.020536 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258469 0.000000 34 H 10.015318 2.626675 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102880 2.479090 4.868258 4.902487 1.773788 38 H 8.734735 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332202 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160431 4.656749 6.460748 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816757 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728046 5.461433 5.941634 44 H 10.988773 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947515 7.128826 6.743556 46 H 4.604688 5.593550 4.493790 6.030747 3.873510 47 H 2.681454 8.978770 7.732677 9.162543 8.243660 48 H 2.681888 8.068778 6.699133 8.357988 6.136590 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381974 4.737902 43 H 6.825423 5.583466 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699605 4.735682 7.230593 45 H 8.036334 6.761514 7.502164 9.376742 11.223377 46 H 5.574406 4.970689 4.392898 6.073566 9.528898 47 H 9.776808 8.567558 8.855652 10.818034 13.326404 48 H 7.894955 7.254267 6.452393 8.137892 11.955063 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904998 4.173174 9.360453 0.000000 45 H 11.717494 9.243592 2.261378 10.099038 0.000000 46 H 8.541891 7.991282 4.803784 7.415922 4.302299 47 H 13.269025 11.115793 4.711870 11.241895 2.453859 48 H 10.584786 10.119094 6.354712 8.923405 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375294009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2289 1889. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2899 1271. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000569 -0.000002681 -0.000001933 2 9 0.000000370 -0.000002353 -0.000000682 3 9 -0.000000092 0.000000565 -0.000000113 4 8 -0.000000223 0.000001258 0.000000506 5 7 -0.000000340 -0.000000954 0.000002721 6 7 0.000000170 -0.000000077 -0.000001217 7 7 -0.000000370 0.000000223 0.000003235 8 7 -0.000000446 -0.000001368 0.000004856 9 7 -0.000000356 0.000002914 -0.000000062 10 6 -0.000000022 -0.000000069 0.000000050 11 6 0.000000243 -0.000000427 -0.000001480 12 6 0.000000049 -0.000001328 0.000001185 13 6 -0.000000067 0.000000089 0.000000060 14 6 0.000000199 0.000000886 -0.000002536 15 6 0.000000297 -0.000000886 -0.000001459 16 6 0.000000228 -0.000001049 -0.000000233 17 6 -0.000000178 0.000001433 0.000000351 18 6 0.000000306 -0.000000778 -0.000001407 19 6 0.000000207 -0.000000925 -0.000000327 20 6 -0.000000243 0.000001618 0.000000234 21 6 -0.000000184 -0.000001895 0.000003474 22 6 0.000000499 -0.000002243 -0.000001713 23 6 -0.000000077 0.000000409 -0.000000034 24 6 0.000000173 -0.000000024 -0.000001059 25 6 -0.000000492 0.000000007 0.000004480 26 6 0.000000193 -0.000000688 -0.000001289 27 6 -0.000000104 0.000001401 -0.000000588 28 6 0.000000102 0.000000061 -0.000000994 29 6 -0.000000225 0.000002175 -0.000000358 30 6 -0.000000128 0.000001517 -0.000000587 31 6 -0.000000327 0.000002262 -0.000000242 32 1 0.000000401 -0.000001320 -0.000001848 33 1 0.000000032 -0.000001310 0.000001256 34 1 0.000000206 -0.000002342 0.000000820 35 1 0.000000021 0.000001800 -0.000002175 36 1 0.000000162 0.000001210 -0.000002561 37 1 0.000000366 0.000000589 -0.000003617 38 1 -0.000000365 0.000001295 0.000001577 39 1 -0.000000380 0.000002341 0.000000566 40 1 0.000000318 -0.000001848 -0.000000625 41 1 -0.000000421 0.000002643 0.000000492 42 1 0.000000038 -0.000002916 0.000003047 43 1 0.000000646 -0.000003035 -0.000001883 44 1 -0.000000779 0.000000860 0.000005377 45 1 0.000000446 -0.000001790 -0.000001649 46 1 -0.000000200 0.000001928 -0.000000473 47 1 0.000000217 -0.000000458 -0.000001160 48 1 -0.000000436 0.000003281 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005377 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000022 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= 9.09D-13 DEPred=-3.31D-11 R=-2.74D-02 Trust test=-2.74D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.91321882D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A59 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 -0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07130 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 -0.00000 0.00000 -0.00000 -0.00000 3.12174 D9 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 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D102 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.275095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785098 2.573005 2 9 0 -3.575939 -1.125962 1.748577 3 9 0 -7.051388 -1.125025 -1.411084 4 8 0 -0.882152 0.266451 -1.285301 5 7 0 -2.115595 2.064142 0.705509 6 7 0 1.549898 -1.023391 0.242601 7 7 0 -1.794353 2.768373 -0.415985 8 7 0 -3.442163 3.817342 0.726079 9 7 0 8.661468 1.011284 -1.651983 10 6 0 -1.571930 -0.220243 -0.149371 11 6 0 -0.893976 -1.578994 0.258520 12 6 0 -1.436426 0.809745 1.008316 13 6 0 -3.058004 -0.467615 -0.480735 14 6 0 -0.817063 -2.549925 -0.934201 15 6 0 0.478254 -1.405635 0.870535 16 6 0 -3.986879 -0.904014 0.469161 17 6 0 -3.548269 -0.266475 -1.777160 18 6 0 2.663828 -0.995030 1.065031 19 6 0 -5.327196 -1.132325 0.191431 20 6 0 -4.886039 -0.481832 -2.108330 21 6 0 -3.098644 2.706273 1.366369 22 6 0 2.423528 -1.376948 2.363742 23 6 0 -5.753537 -0.911335 -1.112614 24 6 0 3.958287 -0.571921 0.500202 25 6 0 -2.620994 3.804832 -0.356620 26 6 0 5.141456 -0.594393 1.261502 27 6 0 4.024939 -0.131290 -0.833900 28 6 0 6.350344 -0.188720 0.714264 29 6 0 5.229268 0.276320 -1.392284 30 6 0 6.403541 0.251190 -0.620689 31 6 0 7.648673 0.670258 -1.189754 32 1 0 -1.535272 -2.019418 1.026496 33 1 0 -0.376974 1.023144 1.163581 34 1 0 -1.864324 0.423977 1.932569 35 1 0 -0.165976 -2.147792 -1.711281 36 1 0 -1.809384 -2.719922 -1.358792 37 1 0 -0.415357 -3.512133 -0.605522 38 1 0 -1.066914 1.224736 -1.353725 39 1 0 -2.850966 0.060765 -2.538578 40 1 0 -6.007414 -1.468693 0.964110 41 1 0 -5.253127 -0.322693 -3.115594 42 1 0 -3.519735 2.338858 2.291399 43 1 0 3.112709 -1.438322 3.192790 44 1 0 -2.623636 4.572580 -1.117834 45 1 0 5.124498 -0.935385 2.290804 46 1 0 3.117027 -0.112241 -1.424336 47 1 0 7.255016 -0.211707 1.311720 48 1 0 5.267206 0.615022 -2.421862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463815 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668647 4.289490 6.325464 0.000000 5 N 5.155640 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343472 8.759402 3.148499 4.814871 7 N 6.016597 4.798461 6.617037 2.801327 1.362676 8 N 7.243441 5.049719 6.482358 4.817482 2.198617 9 N 9.385265 12.879665 15.859246 9.579662 11.082029 10 C 3.912031 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743179 2.978669 6.412849 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950441 14 C 3.921304 4.103214 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872740 3.048640 4.335278 16 C 5.267591 1.361998 3.602135 3.753326 3.516748 17 C 6.308914 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278461 10.026638 4.437271 5.686007 19 C 6.570204 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698408 21 C 6.043792 3.880711 6.165815 4.230476 1.347388 22 C 1.724365 6.036143 10.202294 5.190742 5.932493 23 C 7.535923 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657020 11.188023 5.226925 6.624426 25 C 7.160295 5.445779 6.711465 4.050452 2.100844 26 C 4.724799 8.747158 12.493587 6.596296 7.748659 27 C 4.999353 8.088999 11.135783 4.943835 6.700437 28 C 6.102536 10.023938 13.601477 7.517609 8.760571 29 C 6.319482 9.453204 12.360365 6.112364 7.845002 30 C 6.795677 10.348913 13.548203 7.315960 8.810294 31 C 8.223336 11.741044 14.810935 8.540911 10.043697 32 H 2.778626 2.341792 6.096661 3.316047 4.137061 33 H 3.341905 3.897981 7.469359 2.612434 2.077573 34 H 3.490557 2.316418 6.362786 3.368110 2.063723 35 H 4.398461 4.964132 6.967429 2.554004 5.232808 36 H 4.789703 3.913715 5.479510 3.127872 5.219423 37 H 3.803967 4.607046 7.098177 3.867519 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964476 2.577775 2.617161 5.859939 5.262514 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950919 3.507534 6.178950 4.903519 2.135913 43 H 2.456337 6.849915 11.162557 6.238467 6.766756 44 H 8.093210 6.449542 7.221751 4.647963 3.142443 45 H 4.454132 8.719400 12.727613 7.093151 7.995578 46 H 4.932212 7.476015 10.218735 4.019474 6.054190 47 H 6.799630 10.878249 14.591812 8.554920 9.662056 48 H 7.142312 9.931002 12.481875 6.263217 8.147770 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674234 12.650179 0.000000 10 C 3.247230 3.008717 4.535005 10.416187 0.000000 11 C 2.506286 4.490572 5.986010 10.082960 1.572324 12 C 3.586759 2.448054 3.626055 10.444390 1.555467 13 C 4.697325 3.474568 4.468203 11.870341 1.542534 14 C 3.052486 5.432121 7.084474 10.150861 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759614 12.967201 2.584976 17 C 5.535672 3.760229 4.791141 12.277053 2.560811 18 C 1.384932 6.019302 7.781834 6.883251 4.474005 19 C 6.878147 5.297677 5.323383 14.271509 3.879441 20 C 6.873242 4.794412 5.348042 13.637177 3.858662 21 C 6.064832 2.209483 1.327574 12.259024 3.632192 22 C 2.321093 6.534607 8.004306 7.793690 4.859773 23 C 7.428952 5.449833 5.575270 14.552655 4.346410 24 C 2.463842 6.714896 8.607166 5.409099 5.579330 25 C 6.408365 1.327067 1.358938 11.695120 4.164698 26 C 3.757857 7.888448 9.665847 4.843252 6.870233 27 C 2.842627 6.515126 8.589694 4.844805 5.639276 28 C 4.895245 8.738304 10.580259 3.518584 7.969272 29 C 4.230823 7.516298 9.603125 3.519605 6.931645 30 C 5.091923 8.578088 10.557894 2.596063 8.003283 31 C 6.489618 9.704202 11.686795 1.164350 9.321744 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957929 2.747693 4.170652 9.466836 2.167435 34 H 4.075265 3.319155 3.931936 11.134912 2.198860 35 H 2.833047 5.338359 7.228897 9.375876 2.851616 36 H 4.089921 5.568706 7.053260 11.119650 2.787020 37 H 3.282587 6.432909 8.040891 10.195349 3.518846 38 H 3.801321 1.947136 4.085217 9.735294 1.947684 39 H 5.317702 3.599024 5.011923 11.585581 2.724557 40 H 7.604725 6.132477 5.880420 15.105309 4.740463 41 H 7.619029 5.367094 5.931099 14.054808 4.728656 42 H 6.418993 3.239036 2.154567 12.872235 4.037362 43 H 3.364248 7.402621 8.756313 7.762804 5.882143 44 H 7.112248 2.106055 2.154156 11.845748 5.001516 45 H 4.120758 8.301508 9.920910 5.643160 7.162963 46 H 2.462674 5.782418 7.942851 5.661711 4.860403 47 H 5.860906 9.682816 11.445779 3.501050 8.947057 48 H 4.858203 7.650234 9.798852 3.502963 7.255044 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511113 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472462 22 C 3.934287 4.638755 6.242206 4.770087 2.452464 23 C 5.093241 5.108611 2.803936 5.204381 6.558386 24 C 4.961558 5.591968 7.085299 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196922 6.730842 8.383472 6.644483 4.749360 27 C 5.242609 5.840018 7.099713 5.413394 4.136185 28 C 7.390585 7.856029 9.488036 7.724277 5.998895 29 C 6.607682 7.104850 8.370379 6.689964 5.524622 30 C 7.574717 8.026875 9.489842 7.751236 6.330707 31 C 8.951730 9.348261 10.790292 9.061102 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175691 4.213939 3.563855 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787133 3.891318 2.134660 3.677839 4.985588 40 H 5.163068 5.107560 3.433475 5.631376 6.486650 41 H 5.653772 5.732038 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971676 6.450514 5.658975 43 H 4.968225 5.524524 7.246707 5.806102 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022421 45 H 6.384861 6.909123 8.651796 6.950507 4.881176 46 H 4.590371 5.244214 6.256811 4.653987 3.728595 47 H 8.329752 8.756516 10.470758 8.698843 6.895260 48 H 7.068120 7.532777 8.616798 7.017717 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349848 6.855402 4.591488 5.043048 22 C 6.701225 7.351366 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850354 1.474339 9.307501 9.221424 25 C 4.972000 4.410591 7.279362 5.656802 5.155036 26 C 9.167888 9.211532 2.517488 10.536939 10.579182 27 C 8.153790 7.632922 2.490905 9.461279 9.008473 28 C 10.364840 10.207634 3.789930 11.727263 11.589188 29 C 9.476050 8.802721 3.773090 10.767143 10.168921 30 C 10.511094 10.032145 4.287210 11.839926 11.410742 31 C 11.858178 11.251401 5.718908 13.173084 12.621018 32 H 2.750478 3.871105 4.322418 3.982833 4.839313 33 H 4.150611 4.513113 3.650920 5.485966 5.770790 34 H 2.900063 4.132129 4.823937 4.176735 5.126414 35 H 4.571718 3.870865 4.128506 5.593718 5.021162 36 H 3.373487 3.036141 5.372132 4.159165 3.877713 37 H 4.551153 4.660705 4.313692 5.515866 5.606083 38 H 4.047306 2.925770 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149663 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748999 4.831330 7.131286 4.441383 5.401915 43 H 7.622847 8.392989 2.219315 8.962912 9.643481 44 H 5.862599 4.970525 7.982510 6.447431 5.625534 45 H 9.291747 9.602742 2.749723 10.662273 10.943900 46 H 7.394437 6.676409 2.679860 8.657723 8.040740 47 H 11.294662 11.236331 4.664060 12.665490 12.616455 48 H 9.813438 8.882864 4.639856 11.050967 10.217132 21 22 23 24 25 21 C 0.000000 22 C 6.939872 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829245 2.544865 9.850680 0.000000 25 C 2.098493 7.726475 5.711968 7.948399 0.000000 26 C 8.877197 3.035532 11.155166 1.407115 9.067918 27 C 7.977367 3.786964 9.813498 1.406565 7.738816 28 C 9.904020 4.421827 12.262283 2.431996 9.878268 29 C 9.103238 4.971238 11.050373 2.432367 8.668887 30 C 10.013359 5.234326 12.222438 2.813037 9.702595 31 C 11.233162 6.642328 13.495429 4.244750 10.769667 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206483 3.878613 6.150667 4.666775 3.883867 34 H 2.655749 4.670644 5.116852 6.078346 4.152483 35 H 6.452474 4.889330 5.753961 4.937972 6.579966 36 H 6.207438 5.794686 4.346025 6.429292 6.650975 37 H 7.053861 4.629775 5.959652 5.384815 7.646226 38 H 3.704293 5.724641 5.156100 5.649573 3.172739 39 H 4.723206 7.343027 3.376873 7.483341 4.339569 40 H 5.104224 8.546823 2.165152 10.016717 6.404860 41 H 5.822751 9.490290 2.146821 9.898800 5.619299 42 H 1.080736 7.009623 5.209695 8.222034 3.157344 43 H 7.687287 1.079842 9.870387 2.952234 8.541916 44 H 3.143247 8.543543 6.314241 8.509151 1.081153 45 H 9.040814 2.737798 11.398047 2.167582 9.458920 46 H 7.373372 4.053389 8.911937 2.150086 7.029108 47 H 10.757131 5.080139 13.251012 3.414197 10.791271 48 H 9.418677 5.912399 11.202708 3.414756 8.755788 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541877 8.419835 33 H 5.751441 4.969857 6.850351 6.206459 7.053716 34 H 7.111143 6.530321 8.327091 7.835528 8.654859 35 H 6.278480 4.732847 7.223826 5.923405 7.078351 36 H 7.726447 6.404362 8.791229 7.649915 8.764955 37 H 6.548065 5.585561 7.652557 6.843476 7.788466 38 H 6.978002 5.294903 7.828804 6.367330 7.569204 39 H 8.874043 7.086669 9.762548 8.163983 9.453066 40 H 11.187053 10.279572 12.426381 11.612953 12.629387 41 H 11.281850 9.556426 12.219915 10.639982 11.934480 42 H 9.202221 8.531778 10.309921 9.714352 10.550357 43 H 2.925389 4.330673 4.264607 5.333172 5.312876 44 H 9.625773 8.149268 10.322737 8.955516 10.020554 45 H 1.084447 3.408720 2.132062 3.878705 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371004 3.258471 0.000000 34 H 10.015321 2.626676 1.778357 0.000000 35 H 8.323589 3.063800 4.285345 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551942 1.775492 37 H 9.102873 2.479090 4.868258 4.902487 1.773788 38 H 8.734746 4.050846 2.617916 3.475170 3.509057 39 H 10.603453 4.332201 4.555523 4.593097 3.573698 40 H 13.989387 4.506357 6.160430 4.656749 6.460750 41 H 13.082479 5.818783 6.625669 6.125802 5.584101 42 H 11.816767 4.953044 3.588875 2.556543 6.884705 43 H 6.650396 5.160836 4.728043 5.461426 5.941636 44 H 10.988795 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864848 5.947492 7.128803 6.743570 46 H 4.604688 5.593548 4.493824 6.030771 3.873488 47 H 2.681454 8.978771 7.732663 9.162528 8.243669 48 H 2.681888 8.068776 6.699159 8.358008 6.136573 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736508 2.437529 0.000000 40 H 4.958317 6.157150 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532607 5.381973 4.737899 43 H 6.825423 5.583468 6.725469 8.406026 9.388535 44 H 7.341775 8.396521 3.699606 4.735680 7.230590 45 H 8.036346 6.761533 7.502154 9.376741 11.223369 46 H 5.574389 4.970660 4.392933 6.073582 9.528906 47 H 9.776815 8.567569 8.855647 10.818036 13.326399 48 H 7.894941 7.254242 6.452422 8.137908 11.955072 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536961 7.685630 0.000000 44 H 5.904995 4.173174 9.360453 0.000000 45 H 11.717493 9.243562 2.261375 10.099014 0.000000 46 H 8.541903 7.991319 4.803786 7.415976 4.302299 47 H 13.269027 11.115773 4.711869 11.241882 2.453859 48 H 10.584800 10.119129 6.354714 8.923461 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374581732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1634 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1650 1449. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000596 -0.000002604 -0.000001910 2 9 0.000000378 -0.000002389 -0.000000500 3 9 -0.000000044 0.000000574 -0.000000091 4 8 -0.000000221 0.000001249 0.000000500 5 7 0.000000029 -0.000001169 0.000002577 6 7 0.000000103 -0.000000014 -0.000001198 7 7 -0.000000580 0.000000107 0.000003333 8 7 -0.000000391 -0.000001095 0.000004517 9 7 -0.000000382 0.000002915 -0.000000042 10 6 0.000000025 -0.000000043 0.000000200 11 6 0.000000219 -0.000000369 -0.000001461 12 6 0.000000046 -0.000001205 0.000001160 13 6 0.000000022 0.000000114 -0.000000078 14 6 0.000000202 0.000000864 -0.000002555 15 6 0.000000374 -0.000000970 -0.000001554 16 6 0.000000101 -0.000001063 -0.000000333 17 6 -0.000000313 0.000001421 0.000000275 18 6 0.000000215 -0.000000829 -0.000001277 19 6 0.000000102 -0.000000923 -0.000000396 20 6 -0.000000271 0.000001581 0.000000352 21 6 -0.000000158 -0.000001933 0.000003355 22 6 0.000000522 -0.000002296 -0.000001711 23 6 0.000000043 0.000000448 -0.000000112 24 6 0.000000105 -0.000000023 -0.000001121 25 6 -0.000000590 0.000000074 0.000004741 26 6 0.000000382 -0.000000679 -0.000001253 27 6 -0.000000123 0.000001455 -0.000000702 28 6 0.000000123 0.000000071 -0.000001072 29 6 -0.000000187 0.000002176 -0.000000283 30 6 -0.000000100 0.000001505 -0.000000530 31 6 -0.000000359 0.000002250 -0.000000253 32 1 0.000000423 -0.000001328 -0.000001851 33 1 -0.000000000 -0.000001315 0.000001263 34 1 0.000000211 -0.000002350 0.000000818 35 1 0.000000030 0.000001815 -0.000002183 36 1 0.000000142 0.000001211 -0.000002569 37 1 0.000000362 0.000000579 -0.000003611 38 1 -0.000000356 0.000001304 0.000001581 39 1 -0.000000369 0.000002332 0.000000599 40 1 0.000000329 -0.000001848 -0.000000612 41 1 -0.000000412 0.000002635 0.000000526 42 1 -0.000000054 -0.000002974 0.000003218 43 1 0.000000641 -0.000003025 -0.000001924 44 1 -0.000000775 0.000000820 0.000005409 45 1 0.000000428 -0.000001823 -0.000001625 46 1 -0.000000200 0.000001940 -0.000000451 47 1 0.000000182 -0.000000476 -0.000001177 48 1 -0.000000453 0.000003302 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005409 RMS 0.000001478 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 0.000000039 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= -1.77D-11 DEPred=-2.28D-12 R= 7.80D+00 Trust test= 7.80D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.13670355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.169085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785099 2.573017 2 9 0 -3.575948 -1.125952 1.748582 3 9 0 -7.051384 -1.125027 -1.411092 4 8 0 -0.882147 0.266437 -1.285298 5 7 0 -2.115591 2.064144 0.705496 6 7 0 1.549895 -1.023392 0.242610 7 7 0 -1.794344 2.768365 -0.416003 8 7 0 -3.442148 3.817352 0.726052 9 7 0 8.661453 1.011313 -1.651987 10 6 0 -1.571929 -0.220248 -0.149366 11 6 0 -0.893978 -1.578998 0.258535 12 6 0 -1.436426 0.809747 1.008315 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817068 -2.549939 -0.934177 15 6 0 0.478253 -1.405637 0.870547 16 6 0 -3.986882 -0.904011 0.469162 17 6 0 -3.548263 -0.266489 -1.777162 18 6 0 2.663828 -0.995032 1.065036 19 6 0 -5.327199 -1.132321 0.191429 20 6 0 -4.886032 -0.481844 -2.108335 21 6 0 -3.098637 2.706285 1.366350 22 6 0 2.423532 -1.376951 2.363748 23 6 0 -5.753534 -0.911339 -1.112619 24 6 0 3.958284 -0.571921 0.500203 25 6 0 -2.620977 3.804830 -0.356645 26 6 0 5.141467 -0.594455 1.261480 27 6 0 4.024919 -0.131223 -0.833877 28 6 0 6.350352 -0.188774 0.714241 29 6 0 5.229245 0.276395 -1.392263 30 6 0 6.403532 0.251205 -0.620690 31 6 0 7.648660 0.670281 -1.189756 32 1 0 -1.535274 -2.019415 1.026516 33 1 0 -0.376975 1.023144 1.163583 34 1 0 -1.864330 0.423986 1.932568 35 1 0 -0.165981 -2.147813 -1.711261 36 1 0 -1.809390 -2.719936 -1.358767 37 1 0 -0.415365 -3.512146 -0.605491 38 1 0 -1.066906 1.224722 -1.353727 39 1 0 -2.850955 0.060745 -2.538579 40 1 0 -6.007421 -1.468682 0.964107 41 1 0 -5.253116 -0.322712 -3.115602 42 1 0 -3.519734 2.338878 2.291380 43 1 0 3.112716 -1.438320 3.192794 44 1 0 -2.623613 4.572574 -1.117864 45 1 0 5.124522 -0.935504 2.290764 46 1 0 3.116996 -0.112128 -1.424296 47 1 0 7.255035 -0.211809 1.311678 48 1 0 5.267170 0.615149 -2.421823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668647 4.289491 6.325463 0.000000 5 N 5.155651 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343476 8.759399 3.148490 4.814865 7 N 6.016604 4.798463 6.617038 2.801325 1.362676 8 N 7.243453 5.049725 6.482368 4.817482 2.198617 9 N 9.385264 12.879665 15.859232 9.579645 11.082005 10 C 3.912036 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743189 2.978671 6.412849 2.421378 1.458244 13 C 5.064397 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103213 6.412840 2.838925 5.066009 15 C 1.767061 4.157610 7.872742 3.048637 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308919 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278470 10.026638 4.437264 5.686007 19 C 6.570217 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155528 4.698409 21 C 6.043806 3.880717 6.165821 4.230475 1.347388 22 C 1.724365 6.036157 10.202300 5.190739 5.932501 23 C 7.535932 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657027 11.188019 5.226914 6.624420 25 C 7.160303 5.445784 6.711472 4.050451 2.100844 26 C 4.724800 8.747176 12.493589 6.596297 7.748687 27 C 4.999352 8.088990 11.135768 4.943805 6.700385 28 C 6.102536 10.023952 13.601477 7.517607 8.760588 29 C 6.319481 9.453195 12.360347 6.112336 7.844950 30 C 6.795676 10.348915 13.548193 7.315945 8.810276 31 C 8.223336 11.741044 14.810922 8.540895 10.043676 32 H 2.778626 2.341796 6.096666 3.316048 4.137061 33 H 3.341911 3.897982 7.469360 2.612436 2.077573 34 H 3.490573 2.316418 6.362785 3.368110 2.063723 35 H 4.398457 4.964131 6.967423 2.554005 5.232807 36 H 4.789701 3.913711 5.479505 3.127874 5.219421 37 H 3.803960 4.607045 7.098174 3.867519 5.975321 38 H 5.274527 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342910 3.883090 40 H 6.964491 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950937 3.507539 6.178956 4.903519 2.135913 43 H 2.456338 6.849931 11.162566 6.238464 6.766764 44 H 8.093217 6.449546 7.221759 4.647962 3.142443 45 H 4.454132 8.719428 12.727622 7.093163 7.995636 46 H 4.932210 7.475994 10.218713 4.019425 6.054101 47 H 6.799630 10.878269 14.591816 8.554925 9.662093 48 H 7.142310 9.930985 12.481850 6.263178 8.147691 6 7 8 9 10 6 N 0.000000 7 N 5.098541 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674201 12.650141 0.000000 10 C 3.247225 3.008716 4.535008 10.416176 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586756 2.448054 3.626056 10.444377 1.555466 13 C 4.697322 3.474568 4.468208 11.870330 1.542535 14 C 3.052489 5.432120 7.084476 10.150869 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542696 4.367733 4.759622 12.967194 2.584977 17 C 5.535665 3.760229 4.791147 12.277035 2.560811 18 C 1.384932 6.019296 7.781831 6.883251 4.474003 19 C 6.878147 5.297678 5.323392 14.271501 3.879442 20 C 6.873236 4.794412 5.348050 13.637160 3.858662 21 C 6.064827 2.209483 1.327574 12.258997 3.632193 22 C 2.321093 6.534611 8.004314 7.793689 4.859775 23 C 7.428949 5.449833 5.575279 14.552641 4.346410 24 C 2.463842 6.714884 8.607155 5.409099 5.579325 25 C 6.408355 1.327067 1.358938 11.695079 4.164700 26 C 3.757855 7.888471 9.665877 4.843251 6.870240 27 C 2.842628 6.515063 8.589628 4.844805 5.639255 28 C 4.895244 8.738318 10.580277 3.518583 7.969276 29 C 4.230824 7.516235 9.603056 3.519605 6.931624 30 C 5.091923 8.578062 10.557866 2.596063 8.003274 31 C 6.489617 9.704172 11.686762 1.164350 9.321734 32 H 3.335391 5.007076 6.147706 10.969636 2.149660 33 H 2.957926 2.747694 4.170650 9.466823 2.167435 34 H 4.075266 3.319156 3.931936 11.134905 2.198860 35 H 2.833048 5.338358 7.228898 9.375883 2.851616 36 H 4.089923 5.568705 7.053262 11.119656 2.787019 37 H 3.282593 6.432908 8.040893 10.195365 3.518846 38 H 3.801310 1.947133 4.085216 9.735269 1.947684 39 H 5.317692 3.599022 5.011928 11.585559 2.724556 40 H 7.604727 6.132478 5.880429 15.105303 4.740464 41 H 7.619022 5.367094 5.931107 14.054786 4.728656 42 H 6.418992 3.239036 2.154567 12.872213 4.037364 43 H 3.364248 7.402625 8.756321 7.762801 5.882145 44 H 7.112235 2.106055 2.154156 11.845699 5.001517 45 H 4.120755 8.301562 9.920978 5.643160 7.162980 46 H 2.462678 5.782314 7.942744 5.661711 4.860366 47 H 5.860904 9.682849 11.445821 3.501049 8.947068 48 H 4.858205 7.650139 9.798747 3.502963 7.255014 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511117 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480238 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859826 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205054 21 C 4.944838 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638764 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591966 7.085295 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730866 8.383478 6.644470 4.749359 27 C 5.242611 5.839982 7.099694 5.413418 4.136185 28 C 7.390583 7.856045 9.488038 7.724267 5.998894 29 C 6.607683 7.104816 8.370360 6.689985 5.524623 30 C 7.574717 8.026866 9.489834 7.751242 6.330706 31 C 8.951730 9.348249 10.790281 9.061109 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266244 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806115 3.775407 39 H 3.787132 3.891317 2.134659 3.677836 4.985584 40 H 5.163071 5.107561 3.433475 5.631373 6.486656 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658980 43 H 4.968226 5.524532 7.246712 5.806100 3.512021 44 H 6.536661 4.482066 5.098842 7.350342 7.022418 45 H 6.384856 6.909170 8.651811 6.950478 4.881174 46 H 4.590375 5.244149 6.256780 4.654031 3.728596 47 H 8.329750 8.756547 10.470766 8.698826 6.895259 48 H 7.068122 7.532724 8.616770 7.017751 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349851 6.855403 4.591494 5.043052 22 C 6.701234 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850345 1.474339 9.307501 9.221416 25 C 4.972006 4.410596 7.279356 5.656808 5.155043 26 C 9.167898 9.211531 2.517488 10.536948 10.579181 27 C 8.153777 7.632900 2.490905 9.461266 9.008453 28 C 10.364847 10.207630 3.789930 11.727268 11.589183 29 C 9.476036 8.802699 3.773090 10.767129 10.168899 30 C 10.511090 10.032131 4.287209 11.839921 11.410728 31 C 11.858172 11.251384 5.718908 13.173077 12.621002 32 H 2.750482 3.871109 4.322418 3.982838 4.839318 33 H 4.150612 4.513114 3.650921 5.485967 5.770791 34 H 2.900062 4.132127 4.823945 4.176735 5.126412 35 H 4.571715 3.870860 4.128504 5.593713 5.021156 36 H 3.373482 3.036138 5.372132 4.159159 3.877709 37 H 4.551151 4.660702 4.313694 5.515864 5.606080 38 H 4.047307 2.925771 4.969517 5.108156 4.250591 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831333 7.131291 4.441390 5.401920 43 H 7.622858 8.392991 2.219315 8.962923 9.643484 44 H 5.862605 4.970530 7.982501 6.447437 5.625541 45 H 9.291766 9.602750 2.749721 10.662290 10.943906 46 H 7.394413 6.676377 2.679861 8.657701 8.040712 47 H 11.294675 11.236332 4.664060 12.665501 12.616454 48 H 9.813416 8.882833 4.639856 11.050945 10.217103 21 22 23 24 25 21 C 0.000000 22 C 6.939883 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829239 2.544865 9.850676 0.000000 25 C 2.098493 7.726479 5.711975 7.948384 0.000000 26 C 8.877229 3.035534 11.155170 1.407115 9.067942 27 C 7.977312 3.786963 9.813482 1.406565 7.738747 28 C 9.904041 4.421827 12.262283 2.431996 9.878281 29 C 9.103182 4.971237 11.050355 2.432367 8.668814 30 C 10.013339 5.234325 12.222428 2.813037 9.702564 31 C 11.233138 6.642327 13.495417 4.244750 10.769629 32 H 4.989171 4.227658 4.857721 5.705385 6.083890 33 H 3.206482 3.878620 6.150667 4.666773 3.883867 34 H 2.655749 4.670659 5.116851 6.078350 4.152483 35 H 6.452474 4.889325 5.753955 4.937972 6.579966 36 H 6.207438 5.794684 4.346019 6.429293 6.650977 37 H 7.053863 4.629771 5.959649 5.384820 7.646227 38 H 3.704292 5.724638 5.156101 5.649559 3.172738 39 H 4.723208 7.343024 3.376873 7.483329 4.339573 40 H 5.104230 8.546835 2.165152 10.016719 6.404866 41 H 5.822755 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009638 5.209701 8.222032 3.157343 43 H 7.687299 1.079842 9.870395 2.952233 8.541919 44 H 3.143247 8.543544 6.314248 8.509132 1.081153 45 H 9.040881 2.737800 11.398057 2.167582 9.458980 46 H 7.373279 4.053387 8.911912 2.150086 7.028995 47 H 10.757174 5.080140 13.251016 3.414197 10.791307 48 H 9.418590 5.912397 11.202683 3.414756 8.755678 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751470 4.969816 6.850371 6.206422 7.053707 34 H 7.111173 6.530294 8.327113 7.835502 8.654856 35 H 6.278464 4.732872 7.223814 5.923428 7.078356 36 H 7.726434 6.404382 8.791220 7.649935 8.764960 37 H 6.548045 5.585600 7.652544 6.843513 7.788479 38 H 6.978009 5.294857 7.828805 6.367285 7.569182 39 H 8.874038 7.086643 9.762539 8.163956 9.453048 40 H 11.187064 10.279562 12.426390 11.612942 12.629384 41 H 11.281846 9.556405 12.219906 10.639958 11.934463 42 H 9.202257 8.531730 10.309946 9.714303 10.550343 43 H 2.925390 4.330669 4.264608 5.333168 5.312873 44 H 9.625795 8.149192 10.322746 8.955435 10.020517 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370993 3.258467 0.000000 34 H 10.015316 2.626674 1.778357 0.000000 35 H 8.323594 3.063800 4.285348 4.772424 0.000000 36 H 10.048724 2.501089 4.735473 4.551939 1.775492 37 H 9.102888 2.479090 4.868259 4.902487 1.773788 38 H 8.734722 4.050845 2.617917 3.475169 3.509058 39 H 10.603432 4.332203 4.555523 4.593096 3.573692 40 H 13.989383 4.506362 6.160431 4.656749 6.460746 41 H 13.082459 5.818788 6.625670 6.125801 5.584095 42 H 11.816748 4.953047 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728049 5.461442 5.941632 44 H 10.988751 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864843 5.947546 7.128856 6.743539 46 H 4.604688 5.593553 4.493750 6.030718 3.873538 47 H 2.681454 8.978769 7.732698 9.162563 8.243649 48 H 2.681888 8.068780 6.699102 8.357964 6.136610 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195153 4.736505 2.437529 0.000000 40 H 4.958311 6.157148 6.085678 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468419 7.229346 4.532606 5.381975 4.737906 43 H 6.825422 5.583465 6.725466 8.406023 9.388550 44 H 7.341777 8.396521 3.699605 4.735685 7.230597 45 H 8.036319 6.761489 7.502178 9.376743 11.223389 46 H 5.574427 4.970728 4.392856 6.073546 9.528887 47 H 9.776798 8.567543 8.855660 10.818032 13.326413 48 H 7.894972 7.254298 6.452358 8.137872 11.955053 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360454 0.000000 45 H 11.717495 9.243632 2.261381 10.099073 0.000000 46 H 8.541875 7.991236 4.803782 7.415856 4.302299 47 H 13.269022 11.115820 4.711871 11.241916 2.453860 48 H 10.584769 10.119052 6.354710 8.923339 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375707856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3143 328. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2831 2638. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000596 -0.000002858 -0.000001949 2 9 0.000000435 -0.000002341 -0.000000719 3 9 -0.000000062 0.000000564 -0.000000112 4 8 -0.000000256 0.000001248 0.000000528 5 7 -0.000000474 -0.000001062 0.000002723 6 7 0.000000223 -0.000000216 -0.000001250 7 7 -0.000000151 0.000000431 0.000003357 8 7 -0.000000348 -0.000001495 0.000004859 9 7 -0.000000245 0.000002953 -0.000000130 10 6 -0.000000010 -0.000000097 -0.000000088 11 6 0.000000273 -0.000000479 -0.000001456 12 6 -0.000000020 -0.000001473 0.000001176 13 6 -0.000000038 0.000000084 0.000000261 14 6 0.000000177 0.000000927 -0.000002453 15 6 0.000000180 -0.000000666 -0.000001405 16 6 0.000000261 -0.000001016 -0.000000289 17 6 -0.000000135 0.000001438 0.000000345 18 6 0.000000345 -0.000000780 -0.000001492 19 6 0.000000244 -0.000000929 -0.000000331 20 6 -0.000000212 0.000001644 0.000000186 21 6 -0.000000235 -0.000001673 0.000003584 22 6 0.000000484 -0.000002099 -0.000001744 23 6 -0.000000198 0.000000376 0.000000040 24 6 0.000000151 -0.000000034 -0.000001048 25 6 -0.000000707 -0.000000027 0.000004359 26 6 0.000000135 -0.000000693 -0.000001299 27 6 -0.000000054 0.000001381 -0.000000523 28 6 0.000000163 0.000000127 -0.000001156 29 6 -0.000000148 0.000002180 -0.000000341 30 6 -0.000000038 0.000001540 -0.000000617 31 6 -0.000000623 0.000002157 -0.000000066 32 1 0.000000365 -0.000001318 -0.000001861 33 1 0.000000051 -0.000001311 0.000001236 34 1 0.000000203 -0.000002311 0.000000842 35 1 0.000000036 0.000001786 -0.000002205 36 1 0.000000177 0.000001196 -0.000002568 37 1 0.000000384 0.000000585 -0.000003636 38 1 -0.000000386 0.000001305 0.000001538 39 1 -0.000000400 0.000002353 0.000000528 40 1 0.000000318 -0.000001843 -0.000000636 41 1 -0.000000406 0.000002650 0.000000474 42 1 0.000000104 -0.000002928 0.000002995 43 1 0.000000635 -0.000003052 -0.000001820 44 1 -0.000000764 0.000000836 0.000005392 45 1 0.000000450 -0.000001766 -0.000001635 46 1 -0.000000210 0.000001910 -0.000000485 47 1 0.000000178 -0.000000451 -0.000001148 48 1 -0.000000444 0.000003249 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005392 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000064 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= -3.23D-11 DEPred=-1.17D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.36575974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.37097 0.62903 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 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 -0.00000 0.00000 2.45579 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 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-0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 -0.00000 0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 -0.00000 0.00000 -0.00000 0.00815 D103 0.00267 0.00000 -0.00000 0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 -0.00000 -0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 -0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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 0.000023 0.000004 NO Predicted change in Energy=-2.048544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785099 2.573010 2 9 0 -3.575943 -1.125959 1.748579 3 9 0 -7.051386 -1.125026 -1.411087 4 8 0 -0.882150 0.266445 -1.285300 5 7 0 -2.115593 2.064143 0.705504 6 7 0 1.549897 -1.023392 0.242604 7 7 0 -1.794349 2.768370 -0.415991 8 7 0 -3.442157 3.817346 0.726069 9 7 0 8.661462 1.011296 -1.651985 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578996 0.258526 12 6 0 -1.436426 0.809746 1.008316 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549931 -0.934192 15 6 0 0.478254 -1.405636 0.870540 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548266 -0.266480 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132324 0.191430 20 6 0 -4.886036 -0.481836 -2.108332 21 6 0 -3.098641 2.706277 1.366362 22 6 0 2.423529 -1.376949 2.363745 23 6 0 -5.753536 -0.911336 -1.112616 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620987 3.804831 -0.356629 26 6 0 5.141460 -0.594416 1.261494 27 6 0 4.024931 -0.131265 -0.833891 28 6 0 6.350347 -0.188740 0.714255 29 6 0 5.229259 0.276348 -1.392276 30 6 0 6.403537 0.251196 -0.620690 31 6 0 7.648667 0.670267 -1.189755 32 1 0 -1.535272 -2.019417 1.026503 33 1 0 -0.376974 1.023143 1.163582 34 1 0 -1.864327 0.423980 1.932569 35 1 0 -0.165978 -2.147800 -1.711273 36 1 0 -1.809386 -2.719928 -1.358783 37 1 0 -0.415360 -3.512138 -0.605510 38 1 0 -1.066911 1.224731 -1.353726 39 1 0 -2.850962 0.060758 -2.538579 40 1 0 -6.007417 -1.468689 0.964108 41 1 0 -5.253123 -0.322699 -3.115597 42 1 0 -3.519735 2.338865 2.291391 43 1 0 3.112712 -1.438321 3.192792 44 1 0 -2.623626 4.572578 -1.117845 45 1 0 5.124507 -0.935429 2.290789 46 1 0 3.117015 -0.112199 -1.424321 47 1 0 7.255023 -0.211745 1.311704 48 1 0 5.267192 0.615069 -2.421848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668647 4.289490 6.325463 0.000000 5 N 5.155644 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343474 8.759400 3.148495 4.814869 7 N 6.016600 4.798462 6.617038 2.801326 1.362676 8 N 7.243446 5.049721 6.482361 4.817482 2.198617 9 N 9.385265 12.879665 15.859240 9.579655 11.082019 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868410 12 C 3.743183 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278465 10.026638 4.437268 5.686007 19 C 6.570209 2.343426 2.353921 4.888326 4.560271 20 C 7.450214 4.123955 2.364018 4.155528 4.698408 21 C 6.043798 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932496 23 C 7.535926 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188022 5.226920 6.624423 25 C 7.160298 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747165 12.493588 6.596296 7.748669 27 C 4.999353 8.088996 11.135777 4.943824 6.700417 28 C 6.102536 10.023943 13.601477 7.517608 8.760576 29 C 6.319482 9.453201 12.360358 6.112353 7.844982 30 C 6.795677 10.348914 13.548199 7.315954 8.810287 31 C 8.223336 11.741043 14.810930 8.540904 10.043688 32 H 2.778626 2.341793 6.096663 3.316048 4.137061 33 H 3.341907 3.897982 7.469359 2.612435 2.077573 34 H 3.490563 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803964 4.607046 7.098176 3.867519 5.975321 38 H 5.274526 4.630904 6.429510 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950926 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238466 6.766759 44 H 8.093213 6.449544 7.221754 4.647963 3.142443 45 H 4.454132 8.719411 12.727616 7.093155 7.995599 46 H 4.932211 7.476007 10.218727 4.019455 6.054156 47 H 6.799630 10.878256 14.591813 8.554921 9.662069 48 H 7.142311 9.930996 12.481865 6.263202 8.147740 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674220 12.650164 0.000000 10 C 3.247228 3.008717 4.535006 10.416182 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586758 2.448054 3.626056 10.444384 1.555467 13 C 4.697324 3.474569 4.468205 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150863 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967198 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323386 14.271505 3.879441 20 C 6.873239 4.794412 5.348044 13.637170 3.858662 21 C 6.064830 2.209483 1.327574 12.259013 3.632192 22 C 2.321093 6.534608 8.004309 7.793689 4.859773 23 C 7.428950 5.449834 5.575273 14.552649 4.346410 24 C 2.463842 6.714891 8.607162 5.409099 5.579328 25 C 6.408361 1.327067 1.358938 11.695103 4.164699 26 C 3.757856 7.888455 9.665857 4.843251 6.870236 27 C 2.842627 6.515101 8.589669 4.844805 5.639268 28 C 4.895245 8.738308 10.580265 3.518583 7.969273 29 C 4.230823 7.516274 9.603099 3.519604 6.931637 30 C 5.091923 8.578077 10.557882 2.596063 8.003279 31 C 6.489617 9.704190 11.686782 1.164350 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957928 2.747693 4.170651 9.466830 2.167435 34 H 4.075265 3.319156 3.931936 11.134908 2.198860 35 H 2.833047 5.338359 7.228897 9.375878 2.851616 36 H 4.089921 5.568706 7.053261 11.119652 2.787020 37 H 3.282589 6.432908 8.040892 10.195355 3.518846 38 H 3.801316 1.947135 4.085216 9.735284 1.947684 39 H 5.317698 3.599023 5.011924 11.585572 2.724557 40 H 7.604725 6.132478 5.880424 15.105306 4.740463 41 H 7.619026 5.367094 5.931102 14.054799 4.728656 42 H 6.418993 3.239036 2.154567 12.872226 4.037363 43 H 3.364248 7.402622 8.756316 7.762803 5.882144 44 H 7.112243 2.106055 2.154156 11.845727 5.001516 45 H 4.120757 8.301527 9.920935 5.643160 7.162969 46 H 2.462675 5.782379 7.942810 5.661710 4.860389 47 H 5.860905 9.682827 11.445794 3.501049 8.947061 48 H 4.858204 7.650198 9.798812 3.502963 7.255033 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934287 4.638758 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597618 25 C 5.687405 3.498113 4.296533 6.631042 6.185483 26 C 6.196922 6.730851 8.383474 6.644478 4.749359 27 C 5.242610 5.840005 7.099706 5.413403 4.136185 28 C 7.390584 7.856035 9.488037 7.724273 5.998895 29 C 6.607682 7.104837 8.370371 6.689972 5.524623 30 C 7.574717 8.026871 9.489839 7.751238 6.330706 31 C 8.951730 9.348256 10.790287 9.061104 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022419 45 H 6.384859 6.909140 8.651802 6.950496 4.881176 46 H 4.590372 5.244190 6.256799 4.654003 3.728595 47 H 8.329751 8.756527 10.470760 8.698837 6.895259 48 H 7.068121 7.532756 8.616787 7.017730 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591490 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221421 25 C 4.972003 4.410593 7.279359 5.656805 5.155039 26 C 9.167891 9.211531 2.517488 10.536943 10.579182 27 C 8.153785 7.632913 2.490905 9.461274 9.008465 28 C 10.364842 10.207632 3.789930 11.727265 11.589185 29 C 9.476044 8.802712 3.773090 10.767137 10.168912 30 C 10.511092 10.032139 4.287210 11.839924 11.410736 31 C 11.858175 11.251394 5.718908 13.173081 12.621011 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606082 38 H 4.047306 2.925770 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401916 43 H 7.622851 8.392989 2.219315 8.962916 9.643482 44 H 5.862602 4.970527 7.982506 6.447434 5.625537 45 H 9.291754 9.602745 2.749722 10.662279 10.943902 46 H 7.394428 6.676397 2.679860 8.657715 8.040730 47 H 11.294667 11.236331 4.664060 12.665494 12.616454 48 H 9.813430 8.882852 4.639856 11.050959 10.217120 21 22 23 24 25 21 C 0.000000 22 C 6.939876 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726476 5.711971 7.948393 0.000000 26 C 8.877209 3.035533 11.155168 1.407115 9.067926 27 C 7.977346 3.786963 9.813492 1.406565 7.738790 28 C 9.904027 4.421827 12.262283 2.431996 9.878271 29 C 9.103217 4.971238 11.050366 2.432367 8.668859 30 C 10.013351 5.234326 12.222434 2.813037 9.702582 31 C 11.233152 6.642328 13.495424 4.244750 10.769651 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878615 6.150667 4.666774 3.883867 34 H 2.655749 4.670650 5.116851 6.078348 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704293 5.724639 5.156100 5.649567 3.172739 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016718 6.404863 41 H 5.822752 9.490291 2.146821 9.898796 5.619301 42 H 1.080736 7.009629 5.209697 8.222033 3.157343 43 H 7.687292 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543543 6.314244 8.509143 1.081153 45 H 9.040838 2.737799 11.398051 2.167582 9.458941 46 H 7.373337 4.053388 8.911927 2.150086 7.029065 47 H 10.757146 5.080140 13.251013 3.414197 10.791283 48 H 9.418644 5.912398 11.202698 3.414756 8.755746 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751452 4.969842 6.850358 6.206445 7.053713 34 H 7.111154 6.530311 8.327099 7.835518 8.654858 35 H 6.278474 4.732857 7.223821 5.923414 7.078353 36 H 7.726443 6.404370 8.791226 7.649923 8.764957 37 H 6.548057 5.585575 7.652552 6.843490 7.788471 38 H 6.978004 5.294885 7.828803 6.367312 7.569195 39 H 8.874041 7.086659 9.762544 8.163973 9.453059 40 H 11.187057 10.279568 12.426384 11.612949 12.629385 41 H 11.281848 9.556418 12.219911 10.639972 11.934473 42 H 9.202234 8.531760 10.309930 9.714334 10.550351 43 H 2.925389 4.330671 4.264608 5.333171 5.312875 44 H 9.625780 8.149238 10.322739 8.955485 10.020538 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370999 3.258469 0.000000 34 H 10.015319 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551941 1.775492 37 H 9.102878 2.479090 4.868258 4.902487 1.773788 38 H 8.734736 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332202 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160431 4.656749 6.460749 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816759 4.953045 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728045 5.461432 5.941634 44 H 10.988777 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864846 5.947512 7.128823 6.743558 46 H 4.604688 5.593550 4.493796 6.030751 3.873506 47 H 2.681454 8.978770 7.732675 9.162541 8.243661 48 H 2.681888 8.068778 6.699137 8.357991 6.136587 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381973 4.737901 43 H 6.825423 5.583467 6.725467 8.406024 9.388541 44 H 7.341776 8.396521 3.699606 4.735682 7.230593 45 H 8.036336 6.761517 7.502162 9.376742 11.223377 46 H 5.574403 4.970685 4.392903 6.073568 9.528899 47 H 9.776809 8.567560 8.855651 10.818034 13.326404 48 H 7.894953 7.254263 6.452398 8.137894 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685637 0.000000 44 H 5.904998 4.173174 9.360453 0.000000 45 H 11.717493 9.243588 2.261378 10.099035 0.000000 46 H 8.541893 7.991288 4.803785 7.415931 4.302299 47 H 13.269024 11.115791 4.711870 11.241893 2.453859 48 H 10.584788 10.119100 6.354713 8.923414 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375263276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2463 937. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2733 1909. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000643 -0.000002667 -0.000001933 2 9 0.000000410 -0.000002380 -0.000000530 3 9 -0.000000051 0.000000570 -0.000000096 4 8 -0.000000248 0.000001265 0.000000516 5 7 -0.000000068 -0.000001033 0.000002450 6 7 0.000000161 -0.000000055 -0.000001278 7 7 -0.000000523 0.000000132 0.000003489 8 7 -0.000000475 -0.000001098 0.000004637 9 7 -0.000000390 0.000002909 -0.000000046 10 6 0.000000001 -0.000000039 0.000000121 11 6 0.000000229 -0.000000400 -0.000001495 12 6 -0.000000015 -0.000001212 0.000001170 13 6 0.000000023 0.000000103 0.000000006 14 6 0.000000191 0.000000880 -0.000002527 15 6 0.000000281 -0.000000900 -0.000001452 16 6 0.000000150 -0.000001038 -0.000000368 17 6 -0.000000268 0.000001420 0.000000309 18 6 0.000000248 -0.000000841 -0.000001251 19 6 0.000000127 -0.000000929 -0.000000375 20 6 -0.000000251 0.000001596 0.000000319 21 6 -0.000000109 -0.000002008 0.000003475 22 6 0.000000496 -0.000002240 -0.000001723 23 6 -0.000000010 0.000000437 -0.000000086 24 6 0.000000109 -0.000000028 -0.000001092 25 6 -0.000000508 -0.000000049 0.000004561 26 6 0.000000329 -0.000000691 -0.000001243 27 6 -0.000000112 0.000001442 -0.000000678 28 6 0.000000131 0.000000071 -0.000001064 29 6 -0.000000208 0.000002188 -0.000000332 30 6 -0.000000121 0.000001500 -0.000000525 31 6 -0.000000290 0.000002272 -0.000000267 32 1 0.000000401 -0.000001328 -0.000001847 33 1 0.000000003 -0.000001327 0.000001256 34 1 0.000000214 -0.000002346 0.000000828 35 1 0.000000033 0.000001806 -0.000002189 36 1 0.000000152 0.000001208 -0.000002567 37 1 0.000000371 0.000000577 -0.000003616 38 1 -0.000000356 0.000001294 0.000001564 39 1 -0.000000385 0.000002333 0.000000581 40 1 0.000000325 -0.000001846 -0.000000615 41 1 -0.000000406 0.000002638 0.000000515 42 1 -0.000000027 -0.000002956 0.000003176 43 1 0.000000621 -0.000003033 -0.000001915 44 1 -0.000000784 0.000000858 0.000005387 45 1 0.000000433 -0.000001818 -0.000001637 46 1 -0.000000213 0.000001942 -0.000000460 47 1 0.000000187 -0.000000481 -0.000001170 48 1 -0.000000451 0.000003301 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005387 RMS 0.000001477 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 0.000000028 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= 3.77D-11 DEPred=-2.05D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.21391122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.64877 0.35123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 -0.00000 0.00000 0.00000 2.45579 R11 2.61714 0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 0.00000 -0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 -0.00000 0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 0.00000 2.85820 R21 2.06579 0.00000 -0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 -0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 0.00000 2.06480 R28 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 0.00000 0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 0.00000 1.55745 A2 1.87647 0.00000 -0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 -0.00000 0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 -0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 -0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 -0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 -0.00000 0.00000 0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 0.00000 0.00000 1.93079 A12 1.91940 0.00000 0.00000 -0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 0.00000 0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 -0.00000 0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 -0.00000 0.00000 1.89631 A25 1.94211 0.00000 -0.00000 0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 -0.00000 0.00000 0.00000 2.10954 A29 2.02759 -0.00000 -0.00000 0.00000 -0.00000 2.02759 A30 1.92752 0.00000 -0.00000 0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 -0.00000 0.00000 0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 -0.00000 -0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 -0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 -0.00000 -0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 -0.00000 0.00000 0.00000 2.16151 A42 2.13331 0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 -0.00000 -0.00000 0.00000 -0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 -0.00000 0.00000 1.99839 A46 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 -0.00000 0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 -0.00000 -0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 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0.00000 -0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 -0.00000 0.00000 2.09738 A75 2.09287 0.00000 -0.00000 0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 0.00000 -0.00000 0.00000 0.00000 2.09207 A78 2.09284 0.00000 0.00000 -0.00000 0.00000 2.09284 A79 2.09872 -0.00000 -0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 0.00000 -0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 -0.00000 -0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 A85 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 -0.00000 0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 -0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 0.00000 -0.00000 -0.00000 -0.00000 3.13551 D5 -2.79575 -0.00000 0.00000 -0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.776700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785098 2.573012 2 9 0 -3.575943 -1.125956 1.748580 3 9 0 -7.051386 -1.125028 -1.411086 4 8 0 -0.882150 0.266444 -1.285301 5 7 0 -2.115593 2.064143 0.705501 6 7 0 1.549897 -1.023392 0.242606 7 7 0 -1.794348 2.768369 -0.415995 8 7 0 -3.442157 3.817347 0.726063 9 7 0 8.661461 1.011299 -1.651984 10 6 0 -1.571930 -0.220245 -0.149369 11 6 0 -0.893977 -1.578995 0.258528 12 6 0 -1.436426 0.809747 1.008315 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817065 -2.549932 -0.934188 15 6 0 0.478254 -1.405635 0.870541 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548266 -0.266483 -1.777161 18 6 0 2.663828 -0.995031 1.065034 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886036 -0.481839 -2.108332 21 6 0 -3.098641 2.706279 1.366358 22 6 0 2.423530 -1.376948 2.363746 23 6 0 -5.753535 -0.911338 -1.112615 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620987 3.804830 -0.356635 26 6 0 5.141463 -0.594430 1.261490 27 6 0 4.024928 -0.131251 -0.833886 28 6 0 6.350350 -0.188753 0.714251 29 6 0 5.229255 0.276363 -1.392271 30 6 0 6.403537 0.251197 -0.620689 31 6 0 7.648666 0.670270 -1.189754 32 1 0 -1.535273 -2.019416 1.026506 33 1 0 -0.376974 1.023145 1.163581 34 1 0 -1.864327 0.423983 1.932568 35 1 0 -0.165978 -2.147803 -1.711270 36 1 0 -1.809387 -2.719930 -1.358779 37 1 0 -0.415360 -3.512139 -0.605505 38 1 0 -1.066910 1.224729 -1.353727 39 1 0 -2.850961 0.060754 -2.538579 40 1 0 -6.007417 -1.468687 0.964110 41 1 0 -5.253122 -0.322704 -3.115597 42 1 0 -3.519735 2.338868 2.291388 43 1 0 3.112712 -1.438319 3.192793 44 1 0 -2.623625 4.572576 -1.117852 45 1 0 5.124512 -0.935456 2.290781 46 1 0 3.117010 -0.112174 -1.424312 47 1 0 7.255028 -0.211769 1.311696 48 1 0 5.267187 0.615096 -2.421839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155646 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016601 4.798461 6.617038 2.801326 1.362676 8 N 7.243447 5.049721 6.482361 4.817482 2.198617 9 N 9.385264 12.879663 15.859239 9.579654 11.082017 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743185 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686007 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043799 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624423 25 C 7.160299 5.445781 6.711468 4.050451 2.100844 26 C 4.724800 8.747167 12.493589 6.596298 7.748677 27 C 4.999353 8.088993 11.135775 4.943820 6.700408 28 C 6.102536 10.023944 13.601477 7.517610 8.760582 29 C 6.319481 9.453198 12.360356 6.112349 7.844973 30 C 6.795677 10.348913 13.548198 7.315953 8.810285 31 C 8.223336 11.741042 14.810929 8.540903 10.043686 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341909 3.897981 7.469359 2.612435 2.077573 34 H 3.490565 2.316417 6.362785 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238466 6.766760 44 H 8.093214 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719414 12.727618 7.093160 7.995613 46 H 4.932211 7.476002 10.218724 4.019447 6.054138 47 H 6.799630 10.878259 14.591815 8.554925 9.662079 48 H 7.142311 9.930991 12.481862 6.263195 8.147725 6 7 8 9 10 6 N 0.000000 7 N 5.098547 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674217 12.650161 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586758 2.448054 3.626056 10.444382 1.555467 13 C 4.697324 3.474568 4.468205 11.870335 1.542534 14 C 3.052487 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759617 12.967197 2.584976 17 C 5.535669 3.760229 4.791143 12.277044 2.560811 18 C 1.384932 6.019299 7.781834 6.883250 4.474004 19 C 6.878147 5.297678 5.323386 14.271504 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064830 2.209483 1.327574 12.259010 3.632192 22 C 2.321093 6.534609 8.004311 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714890 8.607162 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695100 4.164699 26 C 3.757856 7.888463 9.665867 4.843251 6.870238 27 C 2.842627 6.515091 8.589658 4.844805 5.639264 28 C 4.895245 8.738314 10.580272 3.518583 7.969275 29 C 4.230823 7.516263 9.603087 3.519604 6.931633 30 C 5.091923 8.578075 10.557880 2.596063 8.003278 31 C 6.489617 9.704187 11.686779 1.164350 9.321738 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957928 2.747693 4.170651 9.466829 2.167435 34 H 4.075265 3.319155 3.931936 11.134907 2.198860 35 H 2.833047 5.338358 7.228897 9.375879 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282589 6.432908 8.040892 10.195356 3.518846 38 H 3.801316 1.947134 4.085216 9.735282 1.947685 39 H 5.317698 3.599024 5.011924 11.585571 2.724557 40 H 7.604725 6.132478 5.880424 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418992 3.239036 2.154567 12.872224 4.037363 43 H 3.364248 7.402623 8.756317 7.762802 5.882144 44 H 7.112242 2.106055 2.154156 11.845723 5.001516 45 H 4.120756 8.301541 9.920952 5.643160 7.162974 46 H 2.462676 5.782358 7.942790 5.661710 4.860382 47 H 5.860905 9.682838 11.445807 3.501049 8.947064 48 H 4.858204 7.650181 9.798793 3.502963 7.255027 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931365 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638760 6.242208 4.770086 2.452464 23 C 5.093241 5.108611 2.803935 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730856 8.383476 6.644475 4.749359 27 C 5.242610 5.839997 7.099703 5.413407 4.136185 28 C 7.390584 7.856039 9.488038 7.724270 5.998895 29 C 6.607682 7.104831 8.370368 6.689976 5.524623 30 C 7.574717 8.026870 9.489838 7.751239 6.330706 31 C 8.951730 9.348254 10.790286 9.061105 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107560 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384858 6.909151 8.651805 6.950489 4.881175 46 H 4.590373 5.244176 6.256794 4.654012 3.728596 47 H 8.329751 8.756535 10.470763 8.698832 6.895259 48 H 7.068121 7.532746 8.616783 7.017737 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855403 4.591490 5.043049 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972002 4.410593 7.279360 5.656805 5.155039 26 C 9.167893 9.211533 2.517488 10.536944 10.579183 27 C 8.153782 7.632911 2.490905 9.461272 9.008463 28 C 10.364844 10.207633 3.789930 11.727266 11.589186 29 C 9.476042 8.802710 3.773090 10.767135 10.168910 30 C 10.511092 10.032138 4.287210 11.839923 11.410735 31 C 11.858174 11.251393 5.718907 13.173080 12.621010 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513113 3.650921 5.485966 5.770791 34 H 2.900062 4.132128 4.823941 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021159 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551152 4.660704 4.313692 5.515865 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131289 4.441386 5.401916 43 H 7.622851 8.392990 2.219315 8.962917 9.643482 44 H 5.862602 4.970527 7.982506 6.447434 5.625537 45 H 9.291757 9.602748 2.749722 10.662282 10.943904 46 H 7.394423 6.676392 2.679860 8.657711 8.040726 47 H 11.294669 11.236333 4.664060 12.665496 12.616456 48 H 9.813426 8.882848 4.639856 11.050955 10.217117 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711971 7.948393 0.000000 26 C 8.877217 3.035533 11.155169 1.407115 9.067935 27 C 7.977336 3.786963 9.813490 1.406565 7.738778 28 C 9.904034 4.421827 12.262284 2.431996 9.878278 29 C 9.103207 4.971237 11.050364 2.432367 8.668848 30 C 10.013349 5.234326 12.222434 2.813037 9.702580 31 C 11.233150 6.642327 13.495423 4.244750 10.769648 32 H 4.989170 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878616 6.150667 4.666774 3.883867 34 H 2.655749 4.670651 5.116851 6.078348 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346022 6.429292 6.650976 37 H 7.053862 4.629772 5.959651 5.384817 7.646226 38 H 3.704292 5.724640 5.156101 5.649567 3.172738 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009631 5.209697 8.222033 3.157343 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543544 6.314244 8.509142 1.081153 45 H 9.040854 2.737800 11.398053 2.167582 9.458958 46 H 7.373319 4.053388 8.911924 2.150086 7.029044 47 H 10.757158 5.080140 13.251015 3.414197 10.791295 48 H 9.418628 5.912397 11.202695 3.414756 8.755726 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751459 4.969833 6.850363 6.206438 7.053712 34 H 7.111160 6.530305 8.327104 7.835512 8.654857 35 H 6.278471 4.732862 7.223818 5.923418 7.078354 36 H 7.726439 6.404374 8.791223 7.649926 8.764958 37 H 6.548052 5.585582 7.652548 6.843496 7.788472 38 H 6.978008 5.294878 7.828807 6.367306 7.569193 39 H 8.874043 7.086657 9.762545 8.163970 9.453058 40 H 11.187058 10.279566 12.426385 11.612947 12.629385 41 H 11.281849 9.556416 12.219912 10.639971 11.934472 42 H 9.202243 8.531750 10.309937 9.714324 10.550350 43 H 2.925390 4.330671 4.264608 5.333170 5.312874 44 H 9.625789 8.149226 10.322746 8.955472 10.020536 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258469 0.000000 34 H 10.015318 2.626675 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551941 1.775492 37 H 9.102879 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050846 2.617917 3.475170 3.509058 39 H 10.603444 4.332202 4.555524 4.593097 3.573695 40 H 13.989384 4.506359 6.160430 4.656748 6.460748 41 H 13.082470 5.818785 6.625669 6.125802 5.584098 42 H 11.816757 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728046 5.461434 5.941634 44 H 10.988773 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864845 5.947525 7.128833 6.743551 46 H 4.604688 5.593551 4.493780 6.030740 3.873517 47 H 2.681454 8.978769 7.732684 9.162548 8.243657 48 H 2.681888 8.068778 6.699125 8.357982 6.136594 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548891 6.314824 4.798240 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737901 43 H 6.825422 5.583466 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699605 4.735682 7.230593 45 H 8.036329 6.761506 7.502170 9.376744 11.223379 46 H 5.574411 4.970699 4.392889 6.073563 9.528895 47 H 9.776805 8.567552 8.855657 10.818036 13.326406 48 H 7.894959 7.254273 6.452387 8.137890 11.955061 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904999 4.173174 9.360454 0.000000 45 H 11.717495 9.243604 2.261379 10.099051 0.000000 46 H 8.541889 7.991271 4.803784 7.415908 4.302299 47 H 13.269026 11.115802 4.711871 11.241906 2.453859 48 H 10.584785 10.119085 6.354712 8.923393 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375776289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3043 2467. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2583 204. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000603 -0.000002680 -0.000001929 2 9 0.000000382 -0.000002377 -0.000000568 3 9 -0.000000058 0.000000572 -0.000000099 4 8 -0.000000232 0.000001235 0.000000523 5 7 -0.000000118 -0.000001081 0.000002582 6 7 0.000000164 -0.000000056 -0.000001222 7 7 -0.000000483 0.000000183 0.000003402 8 7 -0.000000411 -0.000001204 0.000004647 9 7 -0.000000438 0.000002891 -0.000000023 10 6 -0.000000004 -0.000000060 0.000000098 11 6 0.000000234 -0.000000403 -0.000001476 12 6 0.000000020 -0.000001262 0.000001178 13 6 -0.000000004 0.000000098 0.000000012 14 6 0.000000196 0.000000884 -0.000002524 15 6 0.000000300 -0.000000898 -0.000001484 16 6 0.000000159 -0.000001046 -0.000000333 17 6 -0.000000241 0.000001426 0.000000321 18 6 0.000000271 -0.000000819 -0.000001336 19 6 0.000000158 -0.000000927 -0.000000356 20 6 -0.000000250 0.000001602 0.000000294 21 6 -0.000000157 -0.000001917 0.000003447 22 6 0.000000517 -0.000002226 -0.000001741 23 6 -0.000000039 0.000000423 -0.000000070 24 6 0.000000127 -0.000000033 -0.000001081 25 6 -0.000000575 0.000000041 0.000004570 26 6 0.000000229 -0.000000693 -0.000001268 27 6 -0.000000139 0.000001408 -0.000000606 28 6 0.000000104 0.000000029 -0.000000922 29 6 -0.000000339 0.000002172 -0.000000396 30 6 -0.000000180 0.000001481 -0.000000510 31 6 -0.000000048 0.000002355 -0.000000376 32 1 0.000000407 -0.000001321 -0.000001853 33 1 0.000000020 -0.000001318 0.000001256 34 1 0.000000215 -0.000002340 0.000000821 35 1 0.000000032 0.000001806 -0.000002189 36 1 0.000000154 0.000001208 -0.000002567 37 1 0.000000370 0.000000580 -0.000003618 38 1 -0.000000371 0.000001301 0.000001569 39 1 -0.000000380 0.000002340 0.000000575 40 1 0.000000321 -0.000001847 -0.000000619 41 1 -0.000000411 0.000002641 0.000000508 42 1 -0.000000002 -0.000002952 0.000003141 43 1 0.000000632 -0.000003034 -0.000001896 44 1 -0.000000778 0.000000841 0.000005397 45 1 0.000000442 -0.000001792 -0.000001640 46 1 -0.000000191 0.000001928 -0.000000465 47 1 0.000000222 -0.000000456 -0.000001162 48 1 -0.000000428 0.000003293 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005397 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000019 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= 1.14D-11 DEPred=-3.78D-12 R=-3.01D+00 Trust test=-3.01D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.65751187D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.498752D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785100 2.573010 2 9 0 -3.575943 -1.125959 1.748579 3 9 0 -7.051387 -1.125025 -1.411087 4 8 0 -0.882150 0.266444 -1.285300 5 7 0 -2.115592 2.064143 0.705504 6 7 0 1.549896 -1.023392 0.242604 7 7 0 -1.794347 2.768370 -0.415991 8 7 0 -3.442155 3.817346 0.726067 9 7 0 8.661461 1.011298 -1.651985 10 6 0 -1.571930 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258526 12 6 0 -1.436426 0.809745 1.008316 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549932 -0.934192 15 6 0 0.478253 -1.405637 0.870540 16 6 0 -3.986880 -0.904013 0.469161 17 6 0 -3.548266 -0.266480 -1.777161 18 6 0 2.663828 -0.995032 1.065033 19 6 0 -5.327197 -1.132324 0.191430 20 6 0 -4.886036 -0.481836 -2.108332 21 6 0 -3.098640 2.706278 1.366361 22 6 0 2.423529 -1.376950 2.363745 23 6 0 -5.753536 -0.911336 -1.112616 24 6 0 3.958285 -0.571921 0.500202 25 6 0 -2.620985 3.804831 -0.356630 26 6 0 5.141459 -0.594416 1.261494 27 6 0 4.024931 -0.131265 -0.833891 28 6 0 6.350347 -0.188739 0.714255 29 6 0 5.229258 0.276349 -1.392276 30 6 0 6.403537 0.251197 -0.620690 31 6 0 7.648666 0.670269 -1.189755 32 1 0 -1.535273 -2.019418 1.026504 33 1 0 -0.376974 1.023142 1.163582 34 1 0 -1.864327 0.423980 1.932569 35 1 0 -0.165978 -2.147800 -1.711273 36 1 0 -1.809387 -2.719928 -1.358782 37 1 0 -0.415360 -3.512139 -0.605510 38 1 0 -1.066910 1.224730 -1.353726 39 1 0 -2.850962 0.060758 -2.538578 40 1 0 -6.007417 -1.468688 0.964108 41 1 0 -5.253123 -0.322699 -3.115597 42 1 0 -3.519734 2.338866 2.291390 43 1 0 3.112712 -1.438322 3.192792 44 1 0 -2.623623 4.572578 -1.117846 45 1 0 5.124507 -0.935429 2.290789 46 1 0 3.117014 -0.112199 -1.424321 47 1 0 7.255022 -0.211744 1.311704 48 1 0 5.267191 0.615071 -2.421847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668647 4.289491 6.325463 0.000000 5 N 5.155644 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759400 3.148495 4.814868 7 N 6.016599 4.798463 6.617039 2.801326 1.362676 8 N 7.243446 5.049723 6.482362 4.817481 2.198617 9 N 9.385265 12.879664 15.859240 9.579654 11.082017 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406073 3.868410 12 C 3.743184 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381494 4.152692 2.433210 2.950442 14 C 3.921303 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157605 7.872741 3.048639 4.335278 16 C 5.267596 1.361999 3.602135 3.753326 3.516750 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560272 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043798 3.880715 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932495 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188021 5.226920 6.624422 25 C 7.160298 5.445782 6.711469 4.050451 2.100844 26 C 4.724800 8.747165 12.493588 6.596295 7.748668 27 C 4.999353 8.088996 11.135776 4.943823 6.700415 28 C 6.102536 10.023943 13.601477 7.517608 8.760574 29 C 6.319481 9.453201 12.360357 6.112352 7.844979 30 C 6.795677 10.348913 13.548198 7.315953 8.810284 31 C 8.223336 11.741043 14.810929 8.540904 10.043686 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341907 3.897982 7.469360 2.612435 2.077573 34 H 3.490564 2.316419 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479509 3.127873 5.219423 37 H 3.803964 4.607046 7.098177 3.867519 5.975321 38 H 5.274526 4.630905 6.429509 0.978330 2.458612 39 H 6.525630 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950927 3.507537 6.178952 4.903519 2.135913 43 H 2.456337 6.849921 11.162560 6.238466 6.766758 44 H 8.093213 6.449545 7.221756 4.647962 3.142443 45 H 4.454132 8.719411 12.727616 7.093155 7.995598 46 H 4.932211 7.476007 10.218726 4.019454 6.054154 47 H 6.799630 10.878256 14.591813 8.554921 9.662067 48 H 7.142311 9.930995 12.481864 6.263200 8.147737 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674216 12.650160 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626056 10.444383 1.555467 13 C 4.697324 3.474569 4.468205 11.870336 1.542534 14 C 3.052487 5.432121 7.084475 10.150864 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542696 4.367734 4.759618 12.967198 2.584977 17 C 5.535669 3.760230 4.791143 12.277045 2.560811 18 C 1.384932 6.019297 7.781832 6.883251 4.474003 19 C 6.878147 5.297679 5.323388 14.271505 3.879441 20 C 6.873239 4.794413 5.348044 13.637169 3.858662 21 C 6.064830 2.209483 1.327574 12.259010 3.632192 22 C 2.321093 6.534607 8.004308 7.793690 4.859773 23 C 7.428950 5.449835 5.575274 14.552648 4.346410 24 C 2.463842 6.714888 8.607160 5.409099 5.579327 25 C 6.408360 1.327067 1.358938 11.695099 4.164699 26 C 3.757856 7.888453 9.665856 4.843251 6.870235 27 C 2.842627 6.515098 8.589666 4.844805 5.639267 28 C 4.895245 8.738305 10.580262 3.518583 7.969272 29 C 4.230823 7.516270 9.603095 3.519605 6.931636 30 C 5.091923 8.578074 10.557879 2.596063 8.003278 31 C 6.489618 9.704186 11.686778 1.164350 9.321739 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170652 9.466829 2.167435 34 H 4.075265 3.319155 3.931936 11.134908 2.198860 35 H 2.833047 5.338358 7.228896 9.375879 2.851616 36 H 4.089921 5.568707 7.053261 11.119652 2.787020 37 H 3.282589 6.432908 8.040892 10.195355 3.518846 38 H 3.801316 1.947134 4.085216 9.735282 1.947685 39 H 5.317698 3.599024 5.011924 11.585571 2.724557 40 H 7.604725 6.132479 5.880425 15.105306 4.740463 41 H 7.619026 5.367095 5.931101 14.054798 4.728656 42 H 6.418992 3.239036 2.154567 12.872224 4.037363 43 H 3.364248 7.402620 8.756315 7.762803 5.882143 44 H 7.112241 2.106055 2.154156 11.845722 5.001516 45 H 4.120757 8.301525 9.920934 5.643160 7.162969 46 H 2.462675 5.782375 7.942808 5.661711 4.860388 47 H 5.860905 9.682824 11.445791 3.501050 8.947060 48 H 4.858204 7.650194 9.798808 3.502963 7.255032 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638758 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364138 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196922 6.730850 8.383474 6.644478 4.749359 27 C 5.242610 5.840003 7.099705 5.413403 4.136185 28 C 7.390584 7.856034 9.488036 7.724273 5.998895 29 C 6.607682 7.104836 8.370370 6.689972 5.524622 30 C 7.574717 8.026870 9.489838 7.751238 6.330706 31 C 8.951730 9.348255 10.790286 9.061104 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775409 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421965 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524526 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098840 7.350341 7.022419 45 H 6.384859 6.909140 8.651802 6.950496 4.881176 46 H 4.590372 5.244189 6.256798 4.654003 3.728595 47 H 8.329751 8.756526 10.470760 8.698837 6.895259 48 H 7.068120 7.532755 8.616786 7.017730 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349848 6.855401 4.591491 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952164 7.850350 1.474339 9.307501 9.221420 25 C 4.972004 4.410593 7.279358 5.656806 5.155039 26 C 9.167891 9.211531 2.517488 10.536942 10.579181 27 C 8.153784 7.632913 2.490905 9.461274 9.008464 28 C 10.364842 10.207631 3.789930 11.727264 11.589185 29 C 9.476044 8.802712 3.773090 10.767137 10.168911 30 C 10.511092 10.032138 4.287210 11.839923 11.410735 31 C 11.858175 11.251393 5.718908 13.173081 12.621010 32 H 2.750480 3.871107 4.322418 3.982835 4.839315 33 H 4.150612 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036141 5.372132 4.159163 3.877713 37 H 4.551153 4.660705 4.313692 5.515866 5.606082 38 H 4.047306 2.925770 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831330 7.131288 4.441386 5.401916 43 H 7.622851 8.392989 2.219315 8.962916 9.643482 44 H 5.862603 4.970527 7.982504 6.447435 5.625538 45 H 9.291754 9.602745 2.749722 10.662279 10.943902 46 H 7.394428 6.676396 2.679860 8.657714 8.040729 47 H 11.294667 11.236331 4.664060 12.665494 12.616454 48 H 9.813429 8.882851 4.639856 11.050958 10.217119 21 22 23 24 25 21 C 0.000000 22 C 6.939876 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726475 5.711972 7.948391 0.000000 26 C 8.877208 3.035533 11.155167 1.407115 9.067923 27 C 7.977344 3.786963 9.813491 1.406565 7.738786 28 C 9.904025 4.421827 12.262283 2.431996 9.878268 29 C 9.103214 4.971238 11.050365 2.432367 8.668855 30 C 10.013349 5.234326 12.222434 2.813037 9.702578 31 C 11.233150 6.642328 13.495423 4.244750 10.769647 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878614 6.150667 4.666773 3.883867 34 H 2.655749 4.670650 5.116851 6.078347 4.152483 35 H 6.452473 4.889328 5.753958 4.937972 6.579965 36 H 6.207439 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629773 5.959652 5.384817 7.646226 38 H 3.704292 5.724639 5.156100 5.649566 3.172738 39 H 4.723205 7.343026 3.376873 7.483336 4.339570 40 H 5.104227 8.546827 2.165152 10.016717 6.404864 41 H 5.822752 9.490290 2.146821 9.898795 5.619302 42 H 1.080737 7.009629 5.209697 8.222032 3.157344 43 H 7.687291 1.079842 9.870390 2.952233 8.541916 44 H 3.143247 8.543541 6.314245 8.509140 1.081153 45 H 9.040838 2.737799 11.398051 2.167582 9.458940 46 H 7.373335 4.053388 8.911927 2.150086 7.029062 47 H 10.757145 5.080140 13.251013 3.414197 10.791280 48 H 9.418641 5.912398 11.202697 3.414756 8.755741 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159712 8.101350 7.541877 8.419836 33 H 5.751450 4.969840 6.850357 6.206443 7.053711 34 H 7.111154 6.530310 8.327099 7.835517 8.654857 35 H 6.278475 4.732857 7.223822 5.923414 7.078353 36 H 7.726443 6.404370 8.791226 7.649923 8.764957 37 H 6.548057 5.585575 7.652552 6.843490 7.788471 38 H 6.978003 5.294884 7.828802 6.367311 7.569193 39 H 8.874041 7.086658 9.762543 8.163972 9.453058 40 H 11.187057 10.279568 12.426384 11.612948 12.629385 41 H 11.281848 9.556417 12.219910 10.639971 11.934472 42 H 9.202234 8.531758 10.309929 9.714331 10.550350 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625777 8.149235 10.322735 8.955480 10.020534 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258469 0.000000 34 H 10.015318 2.626676 1.778357 0.000000 35 H 8.323591 3.063800 4.285346 4.772424 0.000000 36 H 10.048720 2.501088 4.735473 4.551942 1.775492 37 H 9.102879 2.479090 4.868258 4.902487 1.773788 38 H 8.734735 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332203 4.555523 4.593097 3.573696 40 H 13.989385 4.506359 6.160431 4.656749 6.460749 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816757 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728044 5.461432 5.941634 44 H 10.988772 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947511 7.128823 6.743558 46 H 4.604688 5.593549 4.493794 6.030750 3.873507 47 H 2.681454 8.978770 7.732674 9.162540 8.243662 48 H 2.681888 8.068777 6.699136 8.357990 6.136587 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195155 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381973 4.737902 43 H 6.825423 5.583467 6.725467 8.406024 9.388541 44 H 7.341776 8.396521 3.699605 4.735682 7.230595 45 H 8.036336 6.761517 7.502161 9.376741 11.223377 46 H 5.574403 4.970685 4.392902 6.073567 9.528898 47 H 9.776809 8.567560 8.855650 10.818033 13.326404 48 H 7.894953 7.254263 6.452396 8.137892 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685637 0.000000 44 H 5.904999 4.173174 9.360451 0.000000 45 H 11.717493 9.243588 2.261378 10.099032 0.000000 46 H 8.541892 7.991286 4.803784 7.415927 4.302299 47 H 13.269024 11.115790 4.711870 11.241889 2.453859 48 H 10.584786 10.119098 6.354713 8.923409 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375359147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3548 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2548 2093. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000574 -0.000002640 -0.000001931 2 9 0.000000396 -0.000002362 -0.000000611 3 9 -0.000000074 0.000000567 -0.000000104 4 8 -0.000000222 0.000001272 0.000000497 5 7 -0.000000198 -0.000000991 0.000002627 6 7 0.000000151 -0.000000055 -0.000001216 7 7 -0.000000431 0.000000145 0.000003244 8 7 -0.000000415 -0.000001269 0.000004717 9 7 -0.000000358 0.000002919 -0.000000057 10 6 -0.000000004 -0.000000060 0.000000099 11 6 0.000000237 -0.000000406 -0.000001469 12 6 0.000000038 -0.000001284 0.000001175 13 6 -0.000000026 0.000000102 0.000000024 14 6 0.000000193 0.000000875 -0.000002541 15 6 0.000000318 -0.000000925 -0.000001472 16 6 0.000000177 -0.000001049 -0.000000287 17 6 -0.000000225 0.000001427 0.000000325 18 6 0.000000265 -0.000000788 -0.000001351 19 6 0.000000173 -0.000000925 -0.000000346 20 6 -0.000000256 0.000001604 0.000000279 21 6 -0.000000202 -0.000001914 0.000003461 22 6 0.000000516 -0.000002273 -0.000001718 23 6 -0.000000038 0.000000426 -0.000000066 24 6 0.000000149 -0.000000019 -0.000001083 25 6 -0.000000538 0.000000015 0.000004624 26 6 0.000000273 -0.000000687 -0.000001280 27 6 -0.000000098 0.000001427 -0.000000636 28 6 0.000000115 0.000000068 -0.000001051 29 6 -0.000000198 0.000002181 -0.000000317 30 6 -0.000000113 0.000001513 -0.000000560 31 6 -0.000000380 0.000002241 -0.000000230 32 1 0.000000405 -0.000001321 -0.000001850 33 1 0.000000017 -0.000001312 0.000001257 34 1 0.000000202 -0.000002346 0.000000820 35 1 0.000000024 0.000001806 -0.000002176 36 1 0.000000153 0.000001210 -0.000002566 37 1 0.000000363 0.000000584 -0.000003614 38 1 -0.000000356 0.000001303 0.000001579 39 1 -0.000000380 0.000002333 0.000000577 40 1 0.000000323 -0.000001847 -0.000000620 41 1 -0.000000416 0.000002640 0.000000501 42 1 0.000000003 -0.000002936 0.000003108 43 1 0.000000644 -0.000003037 -0.000001897 44 1 -0.000000774 0.000000836 0.000005390 45 1 0.000000440 -0.000001815 -0.000001643 46 1 -0.000000203 0.000001943 -0.000000462 47 1 0.000000201 -0.000000477 -0.000001170 48 1 -0.000000445 0.000003298 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005390 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 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 Trust test= 0.00D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-9.07949136D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 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D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-6.483625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785096 2.573017 2 9 0 -3.575945 -1.125949 1.748583 3 9 0 -7.051385 -1.125031 -1.411088 4 8 0 -0.882148 0.266437 -1.285300 5 7 0 -2.115592 2.064145 0.705493 6 7 0 1.549896 -1.023391 0.242610 7 7 0 -1.794346 2.768365 -0.416006 8 7 0 -3.442152 3.817351 0.726049 9 7 0 8.661455 1.011310 -1.651984 10 6 0 -1.571929 -0.220247 -0.149367 11 6 0 -0.893978 -1.578996 0.258535 12 6 0 -1.436426 0.809749 1.008313 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817067 -2.549938 -0.934177 15 6 0 0.478254 -1.405635 0.870547 16 6 0 -3.986881 -0.904010 0.469163 17 6 0 -3.548264 -0.266490 -1.777162 18 6 0 2.663828 -0.995031 1.065036 19 6 0 -5.327198 -1.132321 0.191432 20 6 0 -4.886033 -0.481847 -2.108334 21 6 0 -3.098639 2.706285 1.366347 22 6 0 2.423532 -1.376949 2.363749 23 6 0 -5.753534 -0.911341 -1.112616 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620982 3.804829 -0.356649 26 6 0 5.141469 -0.594465 1.261478 27 6 0 4.024919 -0.131214 -0.833873 28 6 0 6.350355 -0.188785 0.714239 29 6 0 5.229245 0.276403 -1.392259 30 6 0 6.403533 0.251203 -0.620689 31 6 0 7.648662 0.670279 -1.189755 32 1 0 -1.535274 -2.019413 1.026515 33 1 0 -0.376975 1.023147 1.163580 34 1 0 -1.864329 0.423988 1.932566 35 1 0 -0.165979 -2.147812 -1.711261 36 1 0 -1.809389 -2.719935 -1.358767 37 1 0 -0.415364 -3.512144 -0.605490 38 1 0 -1.066907 1.224723 -1.353730 39 1 0 -2.850957 0.060743 -2.538580 40 1 0 -6.007419 -1.468682 0.964111 41 1 0 -5.253118 -0.322716 -3.115600 42 1 0 -3.519734 2.338878 2.291378 43 1 0 3.112716 -1.438317 3.192795 44 1 0 -2.623619 4.572572 -1.117869 45 1 0 5.124526 -0.935523 2.290759 46 1 0 3.116995 -0.112112 -1.424290 47 1 0 7.255039 -0.211828 1.311674 48 1 0 5.267169 0.615165 -2.421817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463827 0.000000 3 F 8.794693 4.697042 0.000000 4 O 4.668649 4.289491 6.325464 0.000000 5 N 5.155651 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343474 8.759399 3.148492 4.814866 7 N 6.016605 4.798461 6.617037 2.801325 1.362676 8 N 7.243453 5.049722 6.482365 4.817482 2.198617 9 N 9.385264 12.879663 15.859234 9.579648 11.082008 10 C 3.912036 2.904925 5.695174 1.415275 2.498960 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743189 2.978669 6.412849 2.421378 1.458244 13 C 5.064397 2.381494 4.152692 2.433210 2.950441 14 C 3.921301 4.103213 6.412840 2.838925 5.066009 15 C 1.767061 4.157608 7.872741 3.048638 4.335280 16 C 5.267601 1.361998 3.602135 3.753326 3.516749 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278467 10.026637 4.437266 5.686008 19 C 6.570214 2.343426 2.353921 4.888326 4.560270 20 C 7.450217 4.123955 2.364018 4.155528 4.698408 21 C 6.043806 3.880714 6.165819 4.230475 1.347388 22 C 1.724365 6.036154 10.202299 5.190741 5.932502 23 C 7.535930 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657024 11.188020 5.226916 6.624422 25 C 7.160304 5.445781 6.711470 4.050451 2.100844 26 C 4.724800 8.747175 12.493590 6.596302 7.748694 27 C 4.999352 8.088987 11.135769 4.943806 6.700382 28 C 6.102536 10.023951 13.601478 7.517611 8.760595 29 C 6.319481 9.453193 12.360349 6.112336 7.844948 30 C 6.795676 10.348913 13.548194 7.315948 8.810279 31 C 8.223335 11.741042 14.810924 8.540897 10.043678 32 H 2.778626 2.341794 6.096664 3.316048 4.137060 33 H 3.341913 3.897981 7.469360 2.612436 2.077573 34 H 3.490572 2.316417 6.362785 3.368110 2.063723 35 H 4.398457 4.964130 6.967424 2.554005 5.232808 36 H 4.789701 3.913712 5.479505 3.127874 5.219421 37 H 3.803960 4.607045 7.098173 3.867520 5.975320 38 H 5.274528 4.630904 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507870 2.342911 3.883091 40 H 6.964487 2.577775 2.617161 5.859939 5.262515 41 H 8.406664 5.207530 2.604387 4.775194 5.490167 42 H 5.950935 3.507537 6.178955 4.903519 2.135913 43 H 2.456338 6.849928 11.162564 6.238466 6.766765 44 H 8.093218 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719427 12.727623 7.093168 7.995647 46 H 4.932210 7.475990 10.218714 4.019422 6.054092 47 H 6.799630 10.878269 14.591817 8.554930 9.662103 48 H 7.142310 9.930981 12.481852 6.263177 8.147686 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674206 12.650147 0.000000 10 C 3.247226 3.008716 4.535007 10.416177 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586757 2.448054 3.626055 10.444377 1.555466 13 C 4.697322 3.474567 4.468206 11.870331 1.542534 14 C 3.052489 5.432120 7.084476 10.150868 2.571615 15 C 1.299551 4.923638 6.532231 8.897729 2.578491 16 C 5.542695 4.367731 4.759619 12.967194 2.584977 17 C 5.535666 3.760229 4.791146 12.277038 2.560811 18 C 1.384932 6.019299 7.781834 6.883250 4.474004 19 C 6.878146 5.297676 5.323389 14.271501 3.879441 20 C 6.873237 4.794411 5.348048 13.637163 3.858662 21 C 6.064828 2.209484 1.327574 12.259000 3.632193 22 C 2.321093 6.534613 8.004316 7.793689 4.859776 23 C 7.428949 5.449832 5.575276 14.552643 4.346410 24 C 2.463842 6.714888 8.607159 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695086 4.164699 26 C 3.757855 7.888480 9.665886 4.843251 6.870243 27 C 2.842628 6.515061 8.589626 4.844805 5.639254 28 C 4.895244 8.738327 10.580287 3.518583 7.969278 29 C 4.230824 7.516234 9.603055 3.519604 6.931623 30 C 5.091923 8.578067 10.557871 2.596063 8.003275 31 C 6.489617 9.704177 11.686767 1.164350 9.321734 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957927 2.747694 4.170651 9.466824 2.167435 34 H 4.075266 3.319155 3.931936 11.134904 2.198860 35 H 2.833048 5.338358 7.228898 9.375882 2.851616 36 H 4.089922 5.568705 7.053261 11.119656 2.787020 37 H 3.282592 6.432908 8.040892 10.195364 3.518846 38 H 3.801312 1.947133 4.085216 9.735272 1.947684 39 H 5.317694 3.599023 5.011927 11.585563 2.724557 40 H 7.604725 6.132477 5.880426 15.105303 4.740463 41 H 7.619023 5.367094 5.931106 14.054791 4.728656 42 H 6.418992 3.239036 2.154567 12.872215 4.037364 43 H 3.364248 7.402627 8.756322 7.762801 5.882146 44 H 7.112238 2.106055 2.154156 11.845707 5.001516 45 H 4.120754 8.301575 9.920993 5.643160 7.162984 46 H 2.462678 5.782305 7.942735 5.661711 4.860363 47 H 5.860904 9.682861 11.445835 3.501049 8.947071 48 H 4.858205 7.650134 9.798742 3.502963 7.255013 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837468 4.511115 17 C 3.593322 3.657460 1.400548 3.658441 4.951854 18 C 3.694515 4.480239 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859826 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672469 6.174614 5.472464 22 C 3.934288 4.638764 6.242210 4.770084 2.452465 23 C 5.093241 5.108611 2.803935 5.204378 6.558387 24 C 4.961558 5.591967 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631042 6.185483 26 C 6.196920 6.730871 8.383480 6.644467 4.749358 27 C 5.242611 5.839979 7.099694 5.413420 4.136186 28 C 7.390583 7.856050 9.488040 7.724265 5.998894 29 C 6.607683 7.104813 8.370360 6.689987 5.524623 30 C 7.574717 8.026867 9.489835 7.751241 6.330706 31 C 8.951730 9.348250 10.790282 9.061108 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806115 3.775409 39 H 3.787132 3.891318 2.134659 3.677836 4.985585 40 H 5.163069 5.107560 3.433475 5.631373 6.486654 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135834 2.885250 3.971678 6.450515 5.658979 43 H 4.968226 5.524533 7.246712 5.806100 3.512021 44 H 6.536661 4.482065 5.098840 7.350342 7.022419 45 H 6.384855 6.909177 8.651813 6.950473 4.881173 46 H 4.590376 5.244142 6.256779 4.654036 3.728597 47 H 8.329749 8.756553 10.470768 8.698822 6.895258 48 H 7.068123 7.532719 8.616770 7.017755 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824676 4.349851 6.855404 4.591492 5.043051 22 C 6.701233 7.351367 1.374866 8.053112 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850347 1.474339 9.307501 9.221418 25 C 4.972003 4.410595 7.279359 5.656806 5.155041 26 C 9.167898 9.211534 2.517488 10.536948 10.579183 27 C 8.153775 7.632901 2.490905 9.461266 9.008455 28 C 10.364847 10.207633 3.789930 11.727268 11.589186 29 C 9.476035 8.802700 3.773090 10.767128 10.168901 30 C 10.511090 10.032133 4.287209 11.839921 11.410730 31 C 11.858172 11.251387 5.718907 13.173077 12.621005 32 H 2.750480 3.871107 4.322418 3.982836 4.839316 33 H 4.150611 4.513114 3.650923 5.485966 5.770791 34 H 2.900061 4.132128 4.823944 4.176734 5.126412 35 H 4.571715 3.870861 4.128504 5.593714 5.021157 36 H 3.373483 3.036138 5.372131 4.159160 3.877709 37 H 4.551151 4.660702 4.313693 5.515863 5.606079 38 H 4.047307 2.925772 4.969520 5.108156 4.250592 39 H 3.356723 1.083086 6.671849 3.874033 2.149663 40 H 2.155551 3.873924 8.684760 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749003 4.831333 7.131291 4.441388 5.401919 43 H 7.622856 8.392991 2.219315 8.962921 9.643484 44 H 5.862602 4.970529 7.982505 6.447435 5.625539 45 H 9.291767 9.602752 2.749721 10.662290 10.943908 46 H 7.394411 6.676377 2.679861 8.657700 8.040713 47 H 11.294676 11.236336 4.664059 12.665501 12.616457 48 H 9.813415 8.882835 4.639856 11.050945 10.217105 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126494 8.897546 0.000000 24 C 7.829241 2.544865 9.850676 0.000000 25 C 2.098493 7.726481 5.711973 7.948389 0.000000 26 C 8.877237 3.035534 11.155171 1.407115 9.067953 27 C 7.977308 3.786962 9.813482 1.406565 7.738745 28 C 9.904048 4.421827 12.262285 2.431996 9.878291 29 C 9.103180 4.971236 11.050356 2.432367 8.668814 30 C 10.013342 5.234325 12.222430 2.813037 9.702569 31 C 11.233141 6.642327 13.495419 4.244750 10.769635 32 H 4.989170 4.227658 4.857719 5.705385 6.083888 33 H 3.206482 3.878621 6.150667 4.666774 3.883867 34 H 2.655749 4.670658 5.116850 6.078349 4.152483 35 H 6.452474 4.889325 5.753956 4.937972 6.579966 36 H 6.207438 5.794684 4.346019 6.429293 6.650976 37 H 7.053862 4.629770 5.959649 5.384819 7.646226 38 H 3.704292 5.724640 5.156101 5.649562 3.172738 39 H 4.723208 7.343026 3.376873 7.483331 4.339573 40 H 5.104227 8.546832 2.165152 10.016718 6.404864 41 H 5.822755 9.490291 2.146821 9.898792 5.619304 42 H 1.080736 7.009638 5.209699 8.222033 3.157343 43 H 7.687299 1.079842 9.870393 2.952233 8.541922 44 H 3.143247 8.543547 6.314246 8.509138 1.081153 45 H 9.040893 2.737800 11.398058 2.167582 9.458995 46 H 7.373271 4.053386 8.911913 2.150086 7.028987 47 H 10.757185 5.080140 13.251018 3.414197 10.791322 48 H 9.418584 5.912396 11.202684 3.414756 8.755673 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751476 4.969812 6.850376 6.206418 7.053708 34 H 7.111176 6.530290 8.327115 7.835498 8.654855 35 H 6.278461 4.732875 7.223812 5.923430 7.078356 36 H 7.726432 6.404385 8.791218 7.649937 8.764960 37 H 6.548040 5.585603 7.652539 6.843516 7.788477 38 H 6.978015 5.294856 7.828811 6.367285 7.569185 39 H 8.874042 7.086646 9.762543 8.163959 9.453051 40 H 11.187063 10.279561 12.426389 11.612941 12.629384 41 H 11.281849 9.556407 12.219910 10.639961 11.934466 42 H 9.202263 8.531726 10.309952 9.714300 10.550344 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625807 8.149191 10.322759 8.955435 10.020524 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370994 3.258467 0.000000 34 H 10.015315 2.626674 1.778357 0.000000 35 H 8.323594 3.063800 4.285348 4.772424 0.000000 36 H 10.048723 2.501089 4.735474 4.551940 1.775492 37 H 9.102886 2.479090 4.868259 4.902486 1.773788 38 H 8.734726 4.050845 2.617916 3.475169 3.509059 39 H 10.603436 4.332203 4.555524 4.593096 3.573693 40 H 13.989382 4.506360 6.160430 4.656748 6.460747 41 H 13.082463 5.818786 6.625670 6.125801 5.584096 42 H 11.816750 4.953046 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728050 5.461441 5.941632 44 H 10.988758 7.016918 4.780255 5.205038 7.180228 45 H 4.589535 6.864842 5.947556 7.128861 6.743534 46 H 4.604688 5.593554 4.493740 6.030711 3.873544 47 H 2.681454 8.978768 7.732705 9.162568 8.243645 48 H 2.681888 8.068781 6.699095 8.357959 6.136615 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958311 6.157147 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798241 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381976 4.737903 43 H 6.825422 5.583464 6.725468 8.406024 9.388547 44 H 7.341776 8.396521 3.699605 4.735684 7.230594 45 H 8.036314 6.761480 7.502186 9.376747 11.223388 46 H 5.574432 4.970736 4.392851 6.073547 9.528885 47 H 9.776795 8.567537 8.855667 10.818036 13.326412 48 H 7.894976 7.254303 6.452356 8.137874 11.955052 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685646 0.000000 44 H 5.905001 4.173174 9.360457 0.000000 45 H 11.717497 9.243643 2.261382 10.099089 0.000000 46 H 8.541877 7.991227 4.803781 7.415848 4.302299 47 H 13.269026 11.115829 4.711871 11.241932 2.453860 48 H 10.584772 10.119045 6.354709 8.923334 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691308 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376306084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2325 1864. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000629 -0.000002820 -0.000001934 2 9 0.000000391 -0.000002367 -0.000000626 3 9 -0.000000050 0.000000572 -0.000000104 4 8 -0.000000251 0.000001217 0.000000553 5 7 -0.000000311 -0.000001119 0.000002665 6 7 0.000000218 -0.000000147 -0.000001240 7 7 -0.000000334 0.000000376 0.000003498 8 7 -0.000000404 -0.000001337 0.000004776 9 7 -0.000000452 0.000002884 -0.000000032 10 6 -0.000000018 -0.000000081 -0.000000020 11 6 0.000000241 -0.000000445 -0.000001477 12 6 -0.000000009 -0.000001377 0.000001185 13 6 -0.000000022 0.000000080 0.000000143 14 6 0.000000190 0.000000918 -0.000002472 15 6 0.000000221 -0.000000741 -0.000001454 16 6 0.000000219 -0.000001024 -0.000000346 17 6 -0.000000175 0.000001432 0.000000350 18 6 0.000000320 -0.000000825 -0.000001422 19 6 0.000000197 -0.000000929 -0.000000347 20 6 -0.000000218 0.000001628 0.000000233 21 6 -0.000000139 -0.000001799 0.000003507 22 6 0.000000497 -0.000002111 -0.000001758 23 6 -0.000000140 0.000000388 -0.000000000 24 6 0.000000147 -0.000000046 -0.000001049 25 6 -0.000000629 0.000000014 0.000004336 26 6 0.000000082 -0.000000707 -0.000001296 27 6 -0.000000141 0.000001364 -0.000000486 28 6 0.000000118 0.000000013 -0.000000844 29 6 -0.000000427 0.000002176 -0.000000489 30 6 -0.000000233 0.000001466 -0.000000503 31 6 0.000000106 0.000002406 -0.000000410 32 1 0.000000387 -0.000001320 -0.000001856 33 1 0.000000043 -0.000001320 0.000001243 34 1 0.000000222 -0.000002315 0.000000832 35 1 0.000000039 0.000001795 -0.000002207 36 1 0.000000172 0.000001200 -0.000002567 37 1 0.000000384 0.000000579 -0.000003632 38 1 -0.000000390 0.000001293 0.000001539 39 1 -0.000000395 0.000002354 0.000000546 40 1 0.000000315 -0.000001844 -0.000000630 41 1 -0.000000407 0.000002646 0.000000492 42 1 0.000000060 -0.000002942 0.000003067 43 1 0.000000615 -0.000003039 -0.000001858 44 1 -0.000000779 0.000000853 0.000005398 45 1 0.000000462 -0.000001762 -0.000001649 46 1 -0.000000188 0.000001917 -0.000000482 47 1 0.000000243 -0.000000438 -0.000001158 48 1 -0.000000405 0.000003282 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005398 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000050 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= -1.64D-11 DEPred=-6.48D-12 R= 2.52D+00 Trust test= 2.52D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.78882987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 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-0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.001513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785101 2.573003 2 9 0 -3.575938 -1.125965 1.748577 3 9 0 -7.051389 -1.125023 -1.411080 4 8 0 -0.882154 0.266451 -1.285303 5 7 0 -2.115592 2.064142 0.705511 6 7 0 1.549898 -1.023393 0.242599 7 7 0 -1.794350 2.768374 -0.415982 8 7 0 -3.442162 3.817341 0.726082 9 7 0 8.661469 1.011284 -1.651981 10 6 0 -1.571930 -0.220243 -0.149372 11 6 0 -0.893976 -1.578995 0.258516 12 6 0 -1.436424 0.809744 1.008316 13 6 0 -3.058005 -0.467615 -0.480734 14 6 0 -0.817062 -2.549925 -0.934205 15 6 0 0.478254 -1.405636 0.870532 16 6 0 -3.986879 -0.904015 0.469161 17 6 0 -3.548271 -0.266473 -1.777159 18 6 0 2.663828 -0.995030 1.065030 19 6 0 -5.327196 -1.132325 0.191433 20 6 0 -4.886041 -0.481829 -2.108328 21 6 0 -3.098642 2.706271 1.366371 22 6 0 2.423526 -1.376948 2.363741 23 6 0 -5.753538 -0.911334 -1.112611 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620993 3.804832 -0.356617 26 6 0 5.141453 -0.594382 1.261507 27 6 0 4.024941 -0.131301 -0.833903 28 6 0 6.350342 -0.188709 0.714269 29 6 0 5.229270 0.276309 -1.392287 30 6 0 6.403541 0.251190 -0.620688 31 6 0 7.648673 0.670259 -1.189752 32 1 0 -1.535272 -2.019421 1.026492 33 1 0 -0.376972 1.023141 1.163579 34 1 0 -1.864322 0.423975 1.932569 35 1 0 -0.165976 -2.147789 -1.711285 36 1 0 -1.809383 -2.719922 -1.358797 37 1 0 -0.415355 -3.512133 -0.605528 38 1 0 -1.066916 1.224737 -1.353726 39 1 0 -2.850969 0.060769 -2.538578 40 1 0 -6.007414 -1.468694 0.964111 41 1 0 -5.253130 -0.322688 -3.115592 42 1 0 -3.519734 2.338855 2.291400 43 1 0 3.112707 -1.438322 3.192790 44 1 0 -2.623634 4.572581 -1.117830 45 1 0 5.124493 -0.935364 2.290812 46 1 0 3.117030 -0.112261 -1.424343 47 1 0 7.255011 -0.211687 1.311728 48 1 0 5.267211 0.615002 -2.421868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463811 0.000000 3 F 8.794683 4.697042 0.000000 4 O 4.668648 4.289490 6.325463 0.000000 5 N 5.155638 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343471 8.759402 3.148501 4.814870 7 N 6.016596 4.798463 6.617040 2.801328 1.362676 8 N 7.243439 5.049719 6.482356 4.817481 2.198617 9 N 9.385266 12.879664 15.859248 9.579664 11.082027 10 C 3.912031 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743178 2.978670 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950442 14 C 3.921305 4.103216 6.412846 2.838922 5.066010 15 C 1.767061 4.157601 7.872739 3.048641 4.335277 16 C 5.267589 1.361999 3.602135 3.753325 3.516749 17 C 6.308913 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278459 10.026637 4.437272 5.686004 19 C 6.570202 2.343426 2.353921 4.888325 4.560271 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043790 3.880712 6.165814 4.230475 1.347388 22 C 1.724365 6.036140 10.202292 5.190742 5.932489 23 C 7.535921 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657019 11.188024 5.226926 6.624423 25 C 7.160294 5.445780 6.711466 4.050451 2.100845 26 C 4.724799 8.747154 12.493586 6.596295 7.748650 27 C 4.999353 8.089000 11.135785 4.943840 6.700441 28 C 6.102536 10.023934 13.601477 7.517609 8.760562 29 C 6.319482 9.453205 12.360367 6.112368 7.845005 30 C 6.795677 10.348912 13.548204 7.315962 8.810291 31 C 8.223337 11.741043 14.810937 8.540913 10.043695 32 H 2.778626 2.341792 6.096659 3.316047 4.137062 33 H 3.341904 3.897982 7.469359 2.612434 2.077573 34 H 3.490554 2.316419 6.362787 3.368110 2.063723 35 H 4.398462 4.964133 6.967431 2.554002 5.232807 36 H 4.789703 3.913718 5.479513 3.127871 5.219424 37 H 3.803968 4.607048 7.098180 3.867517 5.975321 38 H 5.274526 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964473 2.577775 2.617161 5.859939 5.262516 41 H 8.406659 5.207530 2.604387 4.775194 5.490166 42 H 5.950917 3.507533 6.178948 4.903518 2.135913 43 H 2.456337 6.849911 11.162555 6.238468 6.766751 44 H 8.093209 6.449543 7.221752 4.647963 3.142443 45 H 4.454132 8.719394 12.727611 7.093149 7.995564 46 H 4.932212 7.476017 10.218739 4.019481 6.054201 47 H 6.799630 10.878244 14.591811 8.554919 9.662045 48 H 7.142312 9.931004 12.481878 6.263222 8.147778 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635692 10.674231 12.650178 0.000000 10 C 3.247230 3.008718 4.535005 10.416187 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586758 2.448054 3.626056 10.444388 1.555467 13 C 4.697326 3.474570 4.468201 11.870342 1.542534 14 C 3.052485 5.432122 7.084474 10.150860 2.571615 15 C 1.299551 4.923638 6.532229 8.897730 2.578491 16 C 5.542696 4.367734 4.759614 12.967201 2.584976 17 C 5.535673 3.760231 4.791139 12.277055 2.560810 18 C 1.384932 6.019299 7.781832 6.883251 4.474004 19 C 6.878147 5.297680 5.323382 14.271509 3.879441 20 C 6.873243 4.794414 5.348039 13.637180 3.858661 21 C 6.064831 2.209483 1.327574 12.259023 3.632191 22 C 2.321093 6.534603 8.004303 7.793691 4.859771 23 C 7.428952 5.449836 5.575268 14.552656 4.346410 24 C 2.463842 6.714893 8.607164 5.409100 5.579330 25 C 6.408365 1.327067 1.358938 11.695119 4.164698 26 C 3.757857 7.888438 9.665837 4.843252 6.870231 27 C 2.842626 6.515130 8.589700 4.844806 5.639279 28 C 4.895246 8.738296 10.580250 3.518584 7.969270 29 C 4.230822 7.516302 9.603131 3.519605 6.931647 30 C 5.091923 8.578085 10.557892 2.596064 8.003283 31 C 6.489618 9.704200 11.686794 1.164350 9.321744 32 H 3.335391 5.007078 6.147704 10.969636 2.149660 33 H 2.957927 2.747692 4.170653 9.466833 2.167434 34 H 4.075263 3.319155 3.931936 11.134909 2.198861 35 H 2.833046 5.338359 7.228895 9.375875 2.851616 36 H 4.089920 5.568709 7.053260 11.119649 2.787021 37 H 3.282585 6.432909 8.040891 10.195347 3.518847 38 H 3.801322 1.947137 4.085216 9.735296 1.947685 39 H 5.317704 3.599026 5.011920 11.585584 2.724557 40 H 7.604724 6.132480 5.880420 15.105309 4.740463 41 H 7.619030 5.367096 5.931096 14.054811 4.728656 42 H 6.418992 3.239035 2.154567 12.872233 4.037361 43 H 3.364248 7.402617 8.756309 7.762805 5.882141 44 H 7.112247 2.106055 2.154156 11.845746 5.001516 45 H 4.120759 8.301494 9.920895 5.643160 7.162959 46 H 2.462673 5.782431 7.942864 5.661711 4.860408 47 H 5.860906 9.682804 11.445766 3.501050 8.947054 48 H 4.858203 7.650244 9.798863 3.502963 7.255048 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172698 3.119692 1.398411 3.837472 4.511112 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480233 5.950371 4.304791 2.232299 19 C 4.456170 4.424595 2.458227 4.859831 5.851420 20 C 4.768890 4.825090 2.447648 4.712980 6.205054 21 C 4.944836 2.547153 3.672465 6.174614 5.472460 22 C 3.934287 4.638752 6.242204 4.770088 2.452464 23 C 5.093241 5.108612 2.803936 5.204383 6.558386 24 C 4.961558 5.591966 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185483 26 C 6.196923 6.730835 8.383470 6.644486 4.749360 27 C 5.242609 5.840021 7.099715 5.413390 4.136185 28 C 7.390585 7.856023 9.488035 7.724279 5.998896 29 C 6.607681 7.104852 8.370381 6.689960 5.524622 30 C 7.574717 8.026873 9.489843 7.751235 6.330707 31 C 8.951730 9.348259 10.790292 9.061101 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166675 2.591572 34 H 2.784944 1.089108 2.836168 4.261365 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238849 2.426520 2.755105 3.806112 3.775412 39 H 3.787134 3.891318 2.134660 3.677840 4.985589 40 H 5.163068 5.107561 3.433475 5.631378 6.486649 41 H 5.653772 5.732038 3.432499 5.421967 7.064752 42 H 5.135831 2.885249 3.971674 6.450514 5.658973 43 H 4.968225 5.524520 7.246705 5.806103 3.512021 44 H 6.536661 4.482066 5.098838 7.350341 7.022420 45 H 6.384862 6.909112 8.651793 6.950512 4.881177 46 H 4.590370 5.244222 6.256815 4.653979 3.728594 47 H 8.329753 8.756508 10.470755 8.698847 6.895260 48 H 7.068119 7.532782 8.616802 7.017711 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824672 4.349846 6.855399 4.591488 5.043046 22 C 6.701223 7.351365 1.374866 8.053102 8.615708 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850355 1.474339 9.307501 9.221425 25 C 4.972001 4.410591 7.279360 5.656803 5.155036 26 C 9.167885 9.211531 2.517488 10.536937 10.579182 27 C 8.153792 7.632925 2.490904 9.461281 9.008476 28 C 10.364838 10.207634 3.789930 11.727261 11.589188 29 C 9.476051 8.802725 3.773090 10.767144 10.168924 30 C 10.511094 10.032147 4.287210 11.839926 11.410743 31 C 11.858178 11.251403 5.718908 13.173085 12.621020 32 H 2.750477 3.871104 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650916 5.485966 5.770790 34 H 2.900064 4.132129 4.823934 4.176736 5.126414 35 H 4.571719 3.870867 4.128506 5.593719 5.021164 36 H 3.373490 3.036143 5.372132 4.159168 3.877716 37 H 4.551155 4.660707 4.313691 5.515869 5.606085 38 H 4.047306 2.925769 4.969526 5.108155 4.250589 39 H 3.356723 1.083086 6.671857 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168203 8.978188 3.405497 1.083817 42 H 3.748998 4.831327 7.131283 4.441382 5.401912 43 H 7.622844 8.392988 2.219316 8.962909 9.643480 44 H 5.862601 4.970525 7.982508 6.447432 5.625534 45 H 9.291743 9.602741 2.749723 10.662269 10.943899 46 H 7.394441 6.676414 2.679860 8.657726 8.040745 47 H 11.294659 11.236331 4.664060 12.665488 12.616454 48 H 9.813441 8.882869 4.639856 11.050970 10.217136 21 22 23 24 25 21 C 0.000000 22 C 6.939868 0.000000 23 C 5.126489 8.897539 0.000000 24 C 7.829242 2.544865 9.850680 0.000000 25 C 2.098493 7.726472 5.711969 7.948397 0.000000 26 C 8.877188 3.035532 11.155166 1.407115 9.067908 27 C 7.977372 3.786964 9.813500 1.406565 7.738823 28 C 9.904011 4.421827 12.262283 2.431996 9.878259 29 C 9.103243 4.971238 11.050375 2.432367 8.668893 30 C 10.013357 5.234326 12.222440 2.813037 9.702593 31 C 11.233160 6.642329 13.495431 4.244751 10.769665 32 H 4.989169 4.227658 4.857715 5.705385 6.083889 33 H 3.206484 3.878609 6.150667 4.666771 3.883868 34 H 2.655749 4.670639 5.116853 6.078342 4.152483 35 H 6.452473 4.889331 5.753963 4.937972 6.579964 36 H 6.207439 5.794686 4.346028 6.429292 6.650976 37 H 7.053862 4.629775 5.959655 5.384814 7.646225 38 H 3.704293 5.724641 5.156099 5.649574 3.172739 39 H 4.723204 7.343028 3.376873 7.483343 4.339568 40 H 5.104224 8.546820 2.165152 10.016715 6.404861 41 H 5.822749 9.490290 2.146821 9.898801 5.619298 42 H 1.080736 7.009619 5.209693 8.222031 3.157344 43 H 7.687283 1.079842 9.870385 2.952234 8.541912 44 H 3.143247 8.543540 6.314242 8.509149 1.081153 45 H 9.040799 2.737798 11.398045 2.167582 9.458905 46 H 7.373384 4.053389 8.911940 2.150086 7.029122 47 H 10.757119 5.080139 13.251011 3.414197 10.791258 48 H 9.418686 5.912399 11.202712 3.414756 8.755799 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459620 1.431714 32 H 6.831151 6.159711 8.101351 7.541876 8.419835 33 H 5.751433 4.969860 6.850343 6.206461 7.053713 34 H 7.111135 6.530323 8.327084 7.835529 8.654856 35 H 6.278484 4.732843 7.223828 5.923402 7.078351 36 H 7.726450 6.404359 8.791231 7.649912 8.764955 37 H 6.548068 5.585553 7.652559 6.843469 7.788464 38 H 6.977999 5.294909 7.828802 6.367335 7.569205 39 H 8.874044 7.086674 9.762549 8.163988 9.453069 40 H 11.187050 10.279573 12.426379 11.612954 12.629386 41 H 11.281851 9.556429 12.219916 10.639985 11.934482 42 H 9.202212 8.531782 10.309913 9.714356 10.550355 43 H 2.925389 4.330673 4.264608 5.333173 5.312876 44 H 9.625764 8.149275 10.322728 8.955523 10.020552 45 H 1.084447 3.408720 2.132061 3.878705 3.394217 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371002 3.258472 0.000000 34 H 10.015319 2.626678 1.778357 0.000000 35 H 8.323588 3.063800 4.285343 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551944 1.775492 37 H 9.102871 2.479091 4.868257 4.902488 1.773788 38 H 8.734748 4.050846 2.617917 3.475170 3.509055 39 H 10.603456 4.332201 4.555523 4.593098 3.573699 40 H 13.989387 4.506356 6.160431 4.656750 6.460752 41 H 13.082482 5.818782 6.625668 6.125803 5.584103 42 H 11.816765 4.953044 3.588876 2.556543 6.884704 43 H 6.650397 5.160836 4.728039 5.461421 5.941637 44 H 10.988794 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864849 5.947479 7.128792 6.743576 46 H 4.604688 5.593547 4.493832 6.030777 3.873479 47 H 2.681455 8.978772 7.732652 9.162518 8.243673 48 H 2.681888 8.068775 6.699164 8.358012 6.136567 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195156 4.736509 2.437528 0.000000 40 H 4.958320 6.157153 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381971 4.737898 43 H 6.825424 5.583469 6.725469 8.406026 9.388532 44 H 7.341776 8.396520 3.699606 4.735679 7.230591 45 H 8.036351 6.761541 7.502148 9.376741 11.223365 46 H 5.574383 4.970647 4.392944 6.073588 9.528909 47 H 9.776819 8.567574 8.855644 10.818037 13.326396 48 H 7.894936 7.254232 6.452430 8.137913 11.955074 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536961 7.685625 0.000000 44 H 5.904995 4.173174 9.360450 0.000000 45 H 11.717493 9.243547 2.261375 10.098999 0.000000 46 H 8.541908 7.991330 4.803787 7.415991 4.302299 47 H 13.269027 11.115761 4.711870 11.241869 2.453858 48 H 10.584805 10.119138 6.354715 8.923473 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8374966505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3145 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2442 727. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000548 -0.000002441 -0.000001921 2 9 0.000000364 -0.000002374 -0.000000562 3 9 -0.000000081 0.000000569 -0.000000097 4 8 -0.000000183 0.000001302 0.000000451 5 7 0.000000084 -0.000000967 0.000002534 6 7 0.000000078 0.000000083 -0.000001179 7 7 -0.000000670 -0.000000126 0.000003121 8 7 -0.000000448 -0.000001050 0.000004539 9 7 -0.000000367 0.000002923 -0.000000033 10 6 0.000000025 -0.000000029 0.000000302 11 6 0.000000207 -0.000000343 -0.000001450 12 6 0.000000089 -0.000001111 0.000001172 13 6 -0.000000014 0.000000120 -0.000000182 14 6 0.000000199 0.000000814 -0.000002611 15 6 0.000000421 -0.000001152 -0.000001541 16 6 0.000000102 -0.000001099 -0.000000201 17 6 -0.000000329 0.000001421 0.000000265 18 6 0.000000200 -0.000000787 -0.000001211 19 6 0.000000112 -0.000000918 -0.000000378 20 6 -0.000000298 0.000001569 0.000000367 21 6 -0.000000187 -0.000002092 0.000003325 22 6 0.000000543 -0.000002435 -0.000001698 23 6 0.000000112 0.000000475 -0.000000161 24 6 0.000000123 -0.000000002 -0.000001138 25 6 -0.000000439 0.000000053 0.000004943 26 6 0.000000472 -0.000000665 -0.000001258 27 6 -0.000000089 0.000001489 -0.000000786 28 6 0.000000098 0.000000085 -0.000001138 29 6 -0.000000091 0.000002172 -0.000000194 30 6 -0.000000096 0.000001513 -0.000000546 31 6 -0.000000520 0.000002194 -0.000000216 32 1 0.000000442 -0.000001318 -0.000001853 33 1 -0.000000024 -0.000001313 0.000001271 34 1 0.000000197 -0.000002378 0.000000800 35 1 0.000000022 0.000001828 -0.000002163 36 1 0.000000126 0.000001221 -0.000002569 37 1 0.000000343 0.000000587 -0.000003597 38 1 -0.000000331 0.000001315 0.000001616 39 1 -0.000000361 0.000002316 0.000000620 40 1 0.000000330 -0.000001852 -0.000000606 41 1 -0.000000423 0.000002633 0.000000528 42 1 -0.000000096 -0.000002956 0.000003231 43 1 0.000000663 -0.000003028 -0.000001957 44 1 -0.000000777 0.000000827 0.000005389 45 1 0.000000415 -0.000001840 -0.000001620 46 1 -0.000000202 0.000001945 -0.000000448 47 1 0.000000174 -0.000000481 -0.000001180 48 1 -0.000000465 0.000003301 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001480 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 0.000000068 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=-2.00D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.98683602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.45878 0.54122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 -0.00000 0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 0.00000 -0.00000 2.65566 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.110897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785100 2.573011 2 9 0 -3.575943 -1.125957 1.748580 3 9 0 -7.051387 -1.125026 -1.411086 4 8 0 -0.882150 0.266443 -1.285300 5 7 0 -2.115592 2.064143 0.705501 6 7 0 1.549896 -1.023392 0.242605 7 7 0 -1.794347 2.768369 -0.415995 8 7 0 -3.442154 3.817347 0.726063 9 7 0 8.661460 1.011302 -1.651984 10 6 0 -1.571930 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258527 12 6 0 -1.436425 0.809746 1.008315 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817066 -2.549933 -0.934189 15 6 0 0.478253 -1.405636 0.870541 16 6 0 -3.986880 -0.904013 0.469162 17 6 0 -3.548266 -0.266482 -1.777161 18 6 0 2.663828 -0.995032 1.065034 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886036 -0.481838 -2.108332 21 6 0 -3.098639 2.706279 1.366358 22 6 0 2.423530 -1.376950 2.363745 23 6 0 -5.753536 -0.911337 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620984 3.804831 -0.356635 26 6 0 5.141461 -0.594426 1.261491 27 6 0 4.024928 -0.131254 -0.833887 28 6 0 6.350348 -0.188749 0.714252 29 6 0 5.229255 0.276361 -1.392272 30 6 0 6.403536 0.251199 -0.620689 31 6 0 7.648665 0.670272 -1.189754 32 1 0 -1.535273 -2.019417 1.026506 33 1 0 -0.376973 1.023143 1.163581 34 1 0 -1.864327 0.423982 1.932568 35 1 0 -0.165978 -2.147803 -1.711271 36 1 0 -1.809387 -2.719930 -1.358780 37 1 0 -0.415361 -3.512140 -0.605506 38 1 0 -1.066910 1.224728 -1.353727 39 1 0 -2.850961 0.060755 -2.538579 40 1 0 -6.007417 -1.468687 0.964110 41 1 0 -5.253122 -0.322703 -3.115597 42 1 0 -3.519733 2.338869 2.291388 43 1 0 3.112712 -1.438322 3.192792 44 1 0 -2.623622 4.572576 -1.117852 45 1 0 5.124511 -0.935449 2.290783 46 1 0 3.117010 -0.112180 -1.424314 47 1 0 7.255026 -0.211762 1.311698 48 1 0 5.267187 0.615092 -2.421840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463822 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155646 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814867 7 N 6.016601 4.798462 6.617038 2.801326 1.362676 8 N 7.243448 5.049722 6.482362 4.817482 2.198617 9 N 9.385265 12.879664 15.859239 9.579653 11.082014 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743185 2.978670 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872741 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043800 3.880715 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190741 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657023 11.188021 5.226919 6.624421 25 C 7.160300 5.445782 6.711469 4.050451 2.100844 26 C 4.724799 8.747166 12.493588 6.596297 7.748673 27 C 4.999353 8.088993 11.135775 4.943819 6.700408 28 C 6.102536 10.023944 13.601477 7.517609 8.760579 29 C 6.319481 9.453198 12.360356 6.112349 7.844972 30 C 6.795677 10.348913 13.548198 7.315952 8.810283 31 C 8.223336 11.741043 14.810929 8.540903 10.043684 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341909 3.897982 7.469359 2.612435 2.077573 34 H 3.490566 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630905 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950929 3.507537 6.178953 4.903519 2.135913 43 H 2.456337 6.849922 11.162561 6.238466 6.766760 44 H 8.093214 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719414 12.727618 7.093158 7.995608 46 H 4.932211 7.476003 10.218724 4.019448 6.054140 47 H 6.799630 10.878258 14.591814 8.554923 9.662075 48 H 7.142311 9.930992 12.481862 6.263196 8.147725 6 7 8 9 10 6 N 0.000000 7 N 5.098545 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674214 12.650157 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586757 2.448054 3.626056 10.444381 1.555467 13 C 4.697323 3.474569 4.468205 11.870335 1.542534 14 C 3.052488 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542696 4.367733 4.759618 12.967197 2.584977 17 C 5.535669 3.760230 4.791144 12.277044 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474004 19 C 6.878147 5.297678 5.323388 14.271504 3.879441 20 C 6.873239 4.794413 5.348045 13.637169 3.858662 21 C 6.064829 2.209483 1.327574 12.259008 3.632192 22 C 2.321093 6.534608 8.004310 7.793690 4.859774 23 C 7.428950 5.449834 5.575274 14.552648 4.346410 24 C 2.463842 6.714888 8.607159 5.409099 5.579327 25 C 6.408359 1.327067 1.358938 11.695096 4.164699 26 C 3.757856 7.888459 9.665862 4.843252 6.870237 27 C 2.842627 6.515090 8.589657 4.844806 5.639264 28 C 4.895245 8.738310 10.580267 3.518584 7.969274 29 C 4.230823 7.516262 9.603086 3.519605 6.931633 30 C 5.091923 8.578072 10.557877 2.596063 8.003278 31 C 6.489618 9.704184 11.686775 1.164350 9.321738 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466827 2.167435 34 H 4.075265 3.319155 3.931936 11.134906 2.198860 35 H 2.833048 5.338358 7.228897 9.375880 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282590 6.432908 8.040892 10.195358 3.518846 38 H 3.801315 1.947134 4.085216 9.735280 1.947685 39 H 5.317698 3.599023 5.011924 11.585570 2.724557 40 H 7.604725 6.132478 5.880425 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054797 4.728656 42 H 6.418992 3.239036 2.154567 12.872221 4.037363 43 H 3.364248 7.402622 8.756317 7.762803 5.882144 44 H 7.112240 2.106055 2.154156 11.845719 5.001516 45 H 4.120756 8.301536 9.920946 5.643160 7.162972 46 H 2.462676 5.782360 7.942792 5.661711 4.860382 47 H 5.860905 9.682832 11.445800 3.501050 8.947063 48 H 4.858204 7.650181 9.798794 3.502963 7.255028 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242208 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196921 6.730854 8.383475 6.644476 4.749359 27 C 5.242610 5.839998 7.099703 5.413407 4.136185 28 C 7.390584 7.856037 9.488037 7.724272 5.998895 29 C 6.607682 7.104830 8.370368 6.689975 5.524623 30 C 7.574717 8.026869 9.489838 7.751239 6.330706 31 C 8.951730 9.348253 10.790286 9.061106 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384858 6.909147 8.651804 6.950491 4.881175 46 H 4.590373 5.244178 6.256794 4.654010 3.728595 47 H 8.329751 8.756532 10.470762 8.698834 6.895259 48 H 7.068121 7.532747 8.616783 7.017736 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043050 22 C 6.701229 7.351366 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410594 7.279358 5.656806 5.155039 26 C 9.167892 9.211532 2.517488 10.536943 10.579182 27 C 8.153782 7.632911 2.490905 9.461272 9.008463 28 C 10.364843 10.207632 3.789930 11.727265 11.589186 29 C 9.476042 8.802710 3.773090 10.767135 10.168910 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858174 11.251393 5.718908 13.173080 12.621010 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925771 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441387 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862603 4.970528 7.982505 6.447435 5.625538 45 H 9.291757 9.602747 2.749722 10.662281 10.943904 46 H 7.394424 6.676392 2.679860 8.657711 8.040726 47 H 11.294668 11.236332 4.664060 12.665495 12.616455 48 H 9.813426 8.882848 4.639856 11.050956 10.217117 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829240 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711972 7.948390 0.000000 26 C 8.877213 3.035533 11.155168 1.407115 9.067930 27 C 7.977336 3.786963 9.813490 1.406565 7.738777 28 C 9.904029 4.421827 12.262283 2.431996 9.878273 29 C 9.103206 4.971237 11.050363 2.432367 8.668846 30 C 10.013347 5.234326 12.222433 2.813037 9.702576 31 C 11.233147 6.642328 13.495423 4.244750 10.769645 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666773 3.883867 34 H 2.655749 4.670651 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629772 5.959652 5.384818 7.646226 38 H 3.704292 5.724640 5.156100 5.649565 3.172738 39 H 4.723206 7.343026 3.376873 7.483335 4.339571 40 H 5.104227 8.546828 2.165152 10.016717 6.404864 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080736 7.009631 5.209697 8.222032 3.157344 43 H 7.687293 1.079842 9.870390 2.952233 8.541917 44 H 3.143247 8.543543 6.314245 8.509140 1.081153 45 H 9.040849 2.737799 11.398052 2.167582 9.458952 46 H 7.373321 4.053388 8.911924 2.150086 7.029046 47 H 10.757153 5.080140 13.251014 3.414197 10.791289 48 H 9.418628 5.912398 11.202695 3.414756 8.755727 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751455 4.969834 6.850360 6.206437 7.053710 34 H 7.111158 6.530305 8.327101 7.835512 8.654856 35 H 6.278472 4.732861 7.223820 5.923418 7.078354 36 H 7.726440 6.404373 8.791224 7.649926 8.764958 37 H 6.548054 5.585582 7.652550 6.843496 7.788473 38 H 6.978006 5.294878 7.828804 6.367305 7.569192 39 H 8.874042 7.086656 9.762544 8.163970 9.453057 40 H 11.187058 10.279566 12.426385 11.612947 12.629385 41 H 11.281849 9.556415 12.219911 10.639970 11.934472 42 H 9.202239 8.531750 10.309933 9.714324 10.550348 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625784 8.149226 10.322741 8.955471 10.020532 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370996 3.258469 0.000000 34 H 10.015317 2.626676 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102881 2.479090 4.868258 4.902487 1.773788 38 H 8.734733 4.050846 2.617917 3.475170 3.509057 39 H 10.603443 4.332202 4.555523 4.593097 3.573696 40 H 13.989384 4.506359 6.160430 4.656749 6.460749 41 H 13.082469 5.818785 6.625669 6.125801 5.584099 42 H 11.816755 4.953046 3.588875 2.556543 6.884706 43 H 6.650395 5.160837 4.728046 5.461434 5.941634 44 H 10.988769 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864845 5.947520 7.128830 6.743553 46 H 4.604688 5.593550 4.493782 6.030741 3.873515 47 H 2.681454 8.978770 7.732680 9.162546 8.243658 48 H 2.681888 8.068778 6.699126 8.357983 6.136593 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798240 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583466 6.725468 8.406025 9.388542 44 H 7.341776 8.396521 3.699605 4.735682 7.230594 45 H 8.036331 6.761509 7.502167 9.376743 11.223379 46 H 5.574410 4.970696 4.392891 6.073564 9.528896 47 H 9.776806 8.567555 8.855654 10.818035 13.326405 48 H 7.894958 7.254272 6.452387 8.137889 11.955061 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904999 4.173174 9.360453 0.000000 45 H 11.717494 9.243599 2.261379 10.099045 0.000000 46 H 8.541889 7.991273 4.803784 7.415910 4.302299 47 H 13.269025 11.115797 4.711871 11.241899 2.453859 48 H 10.584784 10.119086 6.354712 8.923393 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375572674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3359. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2143 1093. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2304 2170. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000590 -0.000002678 -0.000001943 2 9 0.000000383 -0.000002360 -0.000000641 3 9 -0.000000082 0.000000566 -0.000000108 4 8 -0.000000232 0.000001265 0.000000517 5 7 -0.000000298 -0.000000939 0.000002650 6 7 0.000000154 -0.000000073 -0.000001241 7 7 -0.000000406 0.000000201 0.000003305 8 7 -0.000000472 -0.000001311 0.000004834 9 7 -0.000000354 0.000002916 -0.000000063 10 6 -0.000000027 -0.000000062 0.000000046 11 6 0.000000245 -0.000000424 -0.000001484 12 6 0.000000031 -0.000001303 0.000001185 13 6 -0.000000050 0.000000091 0.000000049 14 6 0.000000196 0.000000885 -0.000002533 15 6 0.000000292 -0.000000889 -0.000001446 16 6 0.000000220 -0.000001038 -0.000000289 17 6 -0.000000184 0.000001429 0.000000363 18 6 0.000000296 -0.000000794 -0.000001365 19 6 0.000000191 -0.000000928 -0.000000333 20 6 -0.000000242 0.000001615 0.000000249 21 6 -0.000000157 -0.000001944 0.000003489 22 6 0.000000495 -0.000002243 -0.000001709 23 6 -0.000000073 0.000000413 -0.000000043 24 6 0.000000169 -0.000000024 -0.000001061 25 6 -0.000000465 -0.000000018 0.000004464 26 6 0.000000223 -0.000000687 -0.000001278 27 6 -0.000000102 0.000001410 -0.000000615 28 6 0.000000109 0.000000070 -0.000001025 29 6 -0.000000203 0.000002178 -0.000000348 30 6 -0.000000110 0.000001519 -0.000000582 31 6 -0.000000360 0.000002250 -0.000000228 32 1 0.000000402 -0.000001320 -0.000001848 33 1 0.000000026 -0.000001315 0.000001255 34 1 0.000000209 -0.000002340 0.000000821 35 1 0.000000022 0.000001801 -0.000002176 36 1 0.000000163 0.000001210 -0.000002562 37 1 0.000000367 0.000000586 -0.000003617 38 1 -0.000000363 0.000001288 0.000001574 39 1 -0.000000384 0.000002339 0.000000568 40 1 0.000000318 -0.000001848 -0.000000623 41 1 -0.000000418 0.000002642 0.000000495 42 1 0.000000026 -0.000002919 0.000003068 43 1 0.000000640 -0.000003036 -0.000001890 44 1 -0.000000784 0.000000862 0.000005381 45 1 0.000000442 -0.000001795 -0.000001647 46 1 -0.000000207 0.000001930 -0.000000471 47 1 0.000000207 -0.000000463 -0.000001162 48 1 -0.000000442 0.000003282 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005381 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000018 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= -2.14D-11 DEPred=-2.11D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.54533477D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 0.00000 0.00000 -0.00000 -0.00000 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? 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=-8.294174D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785098 2.573008 2 9 0 -3.575941 -1.125959 1.748579 3 9 0 -7.051387 -1.125027 -1.411085 4 8 0 -0.882151 0.266448 -1.285301 5 7 0 -2.115594 2.064143 0.705505 6 7 0 1.549897 -1.023391 0.242603 7 7 0 -1.794351 2.768371 -0.415990 8 7 0 -3.442160 3.817344 0.726071 9 7 0 8.661465 1.011291 -1.651983 10 6 0 -1.571930 -0.220244 -0.149370 11 6 0 -0.893977 -1.578995 0.258523 12 6 0 -1.436426 0.809746 1.008315 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817064 -2.549929 -0.934195 15 6 0 0.478254 -1.405635 0.870538 16 6 0 -3.986879 -0.904013 0.469161 17 6 0 -3.548268 -0.266479 -1.777161 18 6 0 2.663828 -0.995030 1.065032 19 6 0 -5.327196 -1.132324 0.191432 20 6 0 -4.886038 -0.481836 -2.108331 21 6 0 -3.098642 2.706276 1.366364 22 6 0 2.423529 -1.376948 2.363744 23 6 0 -5.753536 -0.911337 -1.112614 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620991 3.804831 -0.356628 26 6 0 5.141459 -0.594411 1.261496 27 6 0 4.024934 -0.131271 -0.833893 28 6 0 6.350347 -0.188736 0.714258 29 6 0 5.229262 0.276341 -1.392278 30 6 0 6.403539 0.251194 -0.620689 31 6 0 7.648670 0.670264 -1.189754 32 1 0 -1.535272 -2.019417 1.026501 33 1 0 -0.376974 1.023144 1.163580 34 1 0 -1.864325 0.423980 1.932568 35 1 0 -0.165977 -2.147797 -1.711276 36 1 0 -1.809385 -2.719926 -1.358786 37 1 0 -0.415359 -3.512136 -0.605514 38 1 0 -1.066913 1.224733 -1.353726 39 1 0 -2.850964 0.060760 -2.538579 40 1 0 -6.007415 -1.468690 0.964110 41 1 0 -5.253125 -0.322699 -3.115596 42 1 0 -3.519735 2.338863 2.291393 43 1 0 3.112711 -1.438321 3.192791 44 1 0 -2.623631 4.572578 -1.117843 45 1 0 5.124505 -0.935420 2.290793 46 1 0 3.117018 -0.112208 -1.424324 47 1 0 7.255022 -0.211738 1.311708 48 1 0 5.267197 0.615058 -2.421850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463818 0.000000 3 F 8.794687 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155643 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343472 8.759401 3.148497 4.814870 7 N 6.016599 4.798461 6.617037 2.801327 1.362676 8 N 7.243444 5.049720 6.482360 4.817482 2.198617 9 N 9.385265 12.879664 15.859243 9.579658 11.082023 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101361 6.395888 2.406074 3.868410 12 C 3.743182 2.978669 6.412849 2.421378 1.458244 13 C 5.064392 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103214 6.412843 2.838924 5.066010 15 C 1.767061 4.157603 7.872740 3.048640 4.335279 16 C 5.267593 1.361998 3.602135 3.753326 3.516748 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278463 10.026638 4.437270 5.686007 19 C 6.570207 2.343426 2.353921 4.888326 4.560270 20 C 7.450213 4.123955 2.364019 4.155528 4.698408 21 C 6.043796 3.880712 6.165816 4.230475 1.347388 22 C 1.724365 6.036146 10.202295 5.190742 5.932495 23 C 7.535924 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657021 11.188022 5.226923 6.624425 25 C 7.160297 5.445779 6.711467 4.050451 2.100844 26 C 4.724799 8.747162 12.493588 6.596297 7.748668 27 C 4.999353 8.088996 11.135779 4.943828 6.700423 28 C 6.102536 10.023941 13.601478 7.517610 8.760576 29 C 6.319482 9.453201 12.360361 6.112357 7.844988 30 C 6.795677 10.348913 13.548201 7.315957 8.810290 31 C 8.223336 11.741043 14.810932 8.540908 10.043692 32 H 2.778626 2.341792 6.096661 3.316048 4.137061 33 H 3.341907 3.897981 7.469359 2.612435 2.077573 34 H 3.490561 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964131 6.967428 2.554004 5.232807 36 H 4.789702 3.913715 5.479509 3.127873 5.219423 37 H 3.803965 4.607046 7.098177 3.867519 5.975321 38 H 5.274527 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964479 2.577775 2.617161 5.859939 5.262515 41 H 8.406661 5.207530 2.604387 4.775194 5.490166 42 H 5.950923 3.507534 6.178951 4.903519 2.135913 43 H 2.456337 6.849918 11.162558 6.238467 6.766758 44 H 8.093212 6.449542 7.221753 4.647963 3.142443 45 H 4.454132 8.719407 12.727615 7.093155 7.995595 46 H 4.932211 7.476008 10.218730 4.019461 6.054165 47 H 6.799630 10.878253 14.591814 8.554923 9.662068 48 H 7.142311 9.930997 12.481869 6.263206 8.147748 6 7 8 9 10 6 N 0.000000 7 N 5.098549 0.000000 8 N 6.970445 2.262725 0.000000 9 N 7.635691 10.674226 12.650170 0.000000 10 C 3.247229 3.008717 4.535006 10.416184 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586758 2.448054 3.626055 10.444386 1.555467 13 C 4.697324 3.474568 4.468204 11.870339 1.542534 14 C 3.052487 5.432121 7.084475 10.150863 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759616 12.967199 2.584976 17 C 5.535670 3.760229 4.791142 12.277049 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474004 19 C 6.878147 5.297677 5.323385 14.271507 3.879441 20 C 6.873240 4.794412 5.348043 13.637174 3.858662 21 C 6.064831 2.209483 1.327574 12.259018 3.632192 22 C 2.321093 6.534608 8.004308 7.793690 4.859773 23 C 7.428951 5.449833 5.575271 14.552652 4.346410 24 C 2.463842 6.714894 8.607164 5.409099 5.579329 25 C 6.408363 1.327067 1.358938 11.695111 4.164698 26 C 3.757856 7.888455 9.665856 4.843252 6.870235 27 C 2.842627 6.515109 8.589676 4.844805 5.639270 28 C 4.895245 8.738309 10.580265 3.518583 7.969273 29 C 4.230823 7.516281 9.603107 3.519605 6.931639 30 C 5.091923 8.578082 10.557887 2.596063 8.003281 31 C 6.489618 9.704195 11.686787 1.164350 9.321741 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957928 2.747693 4.170652 9.466832 2.167435 34 H 4.075265 3.319155 3.931936 11.134909 2.198860 35 H 2.833047 5.338359 7.228897 9.375877 2.851616 36 H 4.089921 5.568706 7.053260 11.119651 2.787020 37 H 3.282588 6.432908 8.040891 10.195353 3.518846 38 H 3.801319 1.947135 4.085216 9.735288 1.947684 39 H 5.317700 3.599024 5.011924 11.585576 2.724557 40 H 7.604725 6.132477 5.880422 15.105307 4.740463 41 H 7.619027 5.367094 5.931101 14.054803 4.728656 42 H 6.418992 3.239036 2.154567 12.872229 4.037363 43 H 3.364248 7.402622 8.756315 7.762803 5.882143 44 H 7.112245 2.106055 2.154156 11.845736 5.001516 45 H 4.120757 8.301525 9.920931 5.643160 7.162968 46 H 2.462675 5.782389 7.942821 5.661711 4.860393 47 H 5.860905 9.682827 11.445792 3.501050 8.947061 48 H 4.858204 7.650208 9.798823 3.502963 7.255036 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511113 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851422 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944836 2.547153 3.672467 6.174614 5.472462 22 C 3.934287 4.638757 6.242206 4.770086 2.452464 23 C 5.093241 5.108611 2.803936 5.204381 6.558386 24 C 4.961558 5.591968 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296532 6.631041 6.185484 26 C 6.196922 6.730849 8.383474 6.644479 4.749359 27 C 5.242610 5.840008 7.099708 5.413401 4.136185 28 C 7.390584 7.856034 9.488037 7.724273 5.998895 29 C 6.607682 7.104840 8.370374 6.689970 5.524623 30 C 7.574717 8.026873 9.489840 7.751237 6.330706 31 C 8.951730 9.348258 10.790289 9.061103 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156434 35 H 2.175690 4.213939 3.563855 1.090633 2.762535 36 H 2.180685 4.266246 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806114 3.775411 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107560 3.433475 5.631375 6.486651 41 H 5.653772 5.732038 3.432499 5.421965 7.064751 42 H 5.135832 2.885249 3.971676 6.450514 5.658976 43 H 4.968225 5.524526 7.246708 5.806101 3.512021 44 H 6.536661 4.482065 5.098838 7.350341 7.022420 45 H 6.384859 6.909136 8.651801 6.950498 4.881176 46 H 4.590372 5.244196 6.256802 4.653999 3.728595 47 H 8.329752 8.756525 10.470760 8.698838 6.895260 48 H 7.068121 7.532761 8.616791 7.017727 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824673 4.349848 6.855402 4.591489 5.043049 22 C 6.701227 7.351366 1.374866 8.053106 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850352 1.474339 9.307501 9.221422 25 C 4.972001 4.410592 7.279361 5.656803 5.155038 26 C 9.167890 9.211532 2.517488 10.536941 10.579182 27 C 8.153786 7.632917 2.490905 9.461276 9.008468 28 C 10.364842 10.207633 3.789930 11.727264 11.589187 29 C 9.476046 8.802716 3.773090 10.767139 10.168916 30 C 10.511093 10.032142 4.287210 11.839925 11.410739 31 C 11.858176 11.251397 5.718908 13.173082 12.621015 32 H 2.750478 3.871106 4.322418 3.982834 4.839313 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870864 4.128505 5.593717 5.021161 36 H 3.373486 3.036140 5.372132 4.159164 3.877713 37 H 4.551153 4.660704 4.313692 5.515866 5.606082 38 H 4.047306 2.925770 4.969524 5.108155 4.250591 39 H 3.356723 1.083086 6.671854 3.874033 2.149663 40 H 2.155551 3.873924 8.684757 1.082992 3.416323 41 H 3.846009 2.168204 8.978186 3.405497 1.083817 42 H 3.749000 4.831330 7.131287 4.441385 5.401916 43 H 7.622849 8.392989 2.219315 8.962914 9.643482 44 H 5.862600 4.970526 7.982508 6.447432 5.625535 45 H 9.291752 9.602745 2.749722 10.662277 10.943902 46 H 7.394431 6.676401 2.679860 8.657717 8.040734 47 H 11.294665 11.236332 4.664060 12.665493 12.616455 48 H 9.813432 8.882857 4.639856 11.050962 10.217125 21 22 23 24 25 21 C 0.000000 22 C 6.939875 0.000000 23 C 5.126491 8.897542 0.000000 24 C 7.829243 2.544865 9.850679 0.000000 25 C 2.098493 7.726476 5.711969 7.948396 0.000000 26 C 8.877207 3.035533 11.155168 1.407115 9.067926 27 C 7.977351 3.786964 9.813494 1.406565 7.738798 28 C 9.904026 4.421827 12.262284 2.431996 9.878273 29 C 9.103223 4.971238 11.050368 2.432367 8.668868 30 C 10.013354 5.234326 12.222436 2.813037 9.702588 31 C 11.233156 6.642328 13.495426 4.244750 10.769658 32 H 4.989169 4.227658 4.857716 5.705385 6.083888 33 H 3.206483 3.878615 6.150667 4.666774 3.883867 34 H 2.655749 4.670647 5.116851 6.078347 4.152483 35 H 6.452474 4.889329 5.753960 4.937972 6.579965 36 H 6.207438 5.794685 4.346024 6.429292 6.650975 37 H 7.053862 4.629773 5.959652 5.384816 7.646226 38 H 3.704293 5.724641 5.156100 5.649570 3.172739 39 H 4.723206 7.343027 3.376873 7.483339 4.339570 40 H 5.104225 8.546825 2.165152 10.016717 6.404861 41 H 5.822752 9.490291 2.146821 9.898798 5.619300 42 H 1.080736 7.009627 5.209696 8.222033 3.157344 43 H 7.687290 1.079842 9.870388 2.952233 8.541917 44 H 3.143247 8.543544 6.314242 8.509147 1.081153 45 H 9.040833 2.737799 11.398050 2.167582 9.458938 46 H 7.373346 4.053388 8.911931 2.150086 7.029077 47 H 10.757144 5.080140 13.251013 3.414197 10.791283 48 H 9.418653 5.912398 11.202702 3.414756 8.755758 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419836 33 H 5.751450 4.969845 6.850357 6.206448 7.053714 34 H 7.111151 6.530313 8.327097 7.835520 8.654858 35 H 6.278476 4.732854 7.223822 5.923412 7.078353 36 H 7.726443 6.404368 8.791226 7.649921 8.764957 37 H 6.548058 5.585571 7.652552 6.843486 7.788469 38 H 6.978005 5.294891 7.828805 6.367318 7.569199 39 H 8.874043 7.086663 9.762547 8.163977 9.453063 40 H 11.187055 10.279569 12.426383 11.612950 12.629386 41 H 11.281850 9.556421 12.219913 10.639977 11.934476 42 H 9.202231 8.531764 10.309929 9.714338 10.550353 43 H 2.925389 4.330672 4.264608 5.333171 5.312875 44 H 9.625781 8.149248 10.322742 8.955495 10.020546 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371001 3.258470 0.000000 34 H 10.015319 2.626676 1.778357 0.000000 35 H 8.323590 3.063800 4.285345 4.772424 0.000000 36 H 10.048719 2.501088 4.735473 4.551942 1.775492 37 H 9.102876 2.479090 4.868258 4.902487 1.773788 38 H 8.734741 4.050846 2.617916 3.475170 3.509057 39 H 10.603449 4.332202 4.555523 4.593097 3.573697 40 H 13.989386 4.506358 6.160430 4.656749 6.460749 41 H 13.082475 5.818784 6.625669 6.125802 5.584100 42 H 11.816762 4.953045 3.588875 2.556543 6.884706 43 H 6.650395 5.160836 4.728045 5.461430 5.941635 44 H 10.988785 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864846 5.947508 7.128818 6.743561 46 H 4.604688 5.593549 4.493802 6.030755 3.873502 47 H 2.681454 8.978770 7.732673 9.162537 8.243663 48 H 2.681888 8.068777 6.699142 8.357995 6.136584 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737900 43 H 6.825423 5.583467 6.725469 8.406025 9.388538 44 H 7.341775 8.396521 3.699606 4.735681 7.230591 45 H 8.036338 6.761520 7.502162 9.376743 11.223374 46 H 5.574400 4.970679 4.392912 6.073573 9.528901 47 H 9.776810 8.567561 8.855652 10.818036 13.326402 48 H 7.894950 7.254257 6.452405 8.137899 11.955067 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685634 0.000000 44 H 5.904997 4.173174 9.360454 0.000000 45 H 11.717494 9.243582 2.261377 10.099032 0.000000 46 H 8.541897 7.991295 4.803785 7.415943 4.302299 47 H 13.269026 11.115787 4.711870 11.241894 2.453859 48 H 10.584793 10.119107 6.354713 8.923428 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691312 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375142338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1351 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3163 596. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000575 -0.000002643 -0.000001914 2 9 0.000000375 -0.000002379 -0.000000555 3 9 -0.000000047 0.000000574 -0.000000095 4 8 -0.000000216 0.000001235 0.000000502 5 7 -0.000000048 -0.000001178 0.000002641 6 7 0.000000136 -0.000000039 -0.000001185 7 7 -0.000000504 0.000000169 0.000003294 8 7 -0.000000352 -0.000001194 0.000004561 9 7 -0.000000367 0.000002918 -0.000000052 10 6 0.000000025 -0.000000058 0.000000158 11 6 0.000000229 -0.000000385 -0.000001455 12 6 0.000000051 -0.000001261 0.000001166 13 6 0.000000007 0.000000109 -0.000000026 14 6 0.000000201 0.000000872 -0.000002541 15 6 0.000000350 -0.000000933 -0.000001535 16 6 0.000000119 -0.000001068 -0.000000288 17 6 -0.000000287 0.000001427 0.000000272 18 6 0.000000243 -0.000000813 -0.000001339 19 6 0.000000137 -0.000000921 -0.000000380 20 6 -0.000000264 0.000001591 0.000000320 21 6 -0.000000200 -0.000001846 0.000003372 22 6 0.000000524 -0.000002265 -0.000001728 23 6 -0.000000001 0.000000433 -0.000000088 24 6 0.000000109 -0.000000027 -0.000001112 25 6 -0.000000642 0.000000093 0.000004711 26 6 0.000000322 -0.000000683 -0.000001267 27 6 -0.000000117 0.000001440 -0.000000660 28 6 0.000000124 0.000000069 -0.000001061 29 6 -0.000000210 0.000002173 -0.000000295 30 6 -0.000000101 0.000001508 -0.000000543 31 6 -0.000000356 0.000002251 -0.000000244 32 1 0.000000414 -0.000001322 -0.000001854 33 1 0.000000015 -0.000001312 0.000001259 34 1 0.000000208 -0.000002344 0.000000819 35 1 0.000000032 0.000001812 -0.000002186 36 1 0.000000145 0.000001209 -0.000002570 37 1 0.000000364 0.000000581 -0.000003614 38 1 -0.000000368 0.000001311 0.000001579 39 1 -0.000000370 0.000002338 0.000000586 40 1 0.000000327 -0.000001847 -0.000000618 41 1 -0.000000412 0.000002638 0.000000517 42 1 -0.000000023 -0.000002968 0.000003177 43 1 0.000000647 -0.000003029 -0.000001901 44 1 -0.000000771 0.000000814 0.000005410 45 1 0.000000433 -0.000001814 -0.000001626 46 1 -0.000000195 0.000001937 -0.000000453 47 1 0.000000191 -0.000000472 -0.000001170 48 1 -0.000000448 0.000003298 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005410 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000026 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 Trust test= 0.00D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-9.04407245D-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= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 -0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 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0.00000 0.00000 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00267 D104 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13532 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-5.000186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761287 -1.785099 2.573015 2 9 0 -3.575946 -1.125952 1.748582 3 9 0 -7.051385 -1.125027 -1.411089 4 8 0 -0.882148 0.266437 -1.285300 5 7 0 -2.115590 2.064144 0.705496 6 7 0 1.549895 -1.023392 0.242609 7 7 0 -1.794344 2.768366 -0.416003 8 7 0 -3.442149 3.817351 0.726053 9 7 0 8.661455 1.011312 -1.651985 10 6 0 -1.571929 -0.220248 -0.149367 11 6 0 -0.893978 -1.578998 0.258533 12 6 0 -1.436426 0.809747 1.008314 13 6 0 -3.058003 -0.467620 -0.480733 14 6 0 -0.817068 -2.549938 -0.934180 15 6 0 0.478253 -1.405637 0.870545 16 6 0 -3.986882 -0.904011 0.469163 17 6 0 -3.548264 -0.266488 -1.777161 18 6 0 2.663828 -0.995032 1.065036 19 6 0 -5.327198 -1.132321 0.191431 20 6 0 -4.886034 -0.481844 -2.108333 21 6 0 -3.098637 2.706284 1.366350 22 6 0 2.423531 -1.376951 2.363748 23 6 0 -5.753535 -0.911339 -1.112617 24 6 0 3.958284 -0.571921 0.500203 25 6 0 -2.620979 3.804830 -0.356645 26 6 0 5.141466 -0.594451 1.261482 27 6 0 4.024921 -0.131227 -0.833878 28 6 0 6.350352 -0.188771 0.714243 29 6 0 5.229247 0.276391 -1.392263 30 6 0 6.403533 0.251204 -0.620689 31 6 0 7.648661 0.670280 -1.189755 32 1 0 -1.535274 -2.019415 1.026513 33 1 0 -0.376974 1.023144 1.163581 34 1 0 -1.864328 0.423986 1.932567 35 1 0 -0.165980 -2.147811 -1.711263 36 1 0 -1.809390 -2.719935 -1.358770 37 1 0 -0.415364 -3.512145 -0.605494 38 1 0 -1.066907 1.224723 -1.353729 39 1 0 -2.850958 0.060746 -2.538579 40 1 0 -6.007420 -1.468682 0.964110 41 1 0 -5.253119 -0.322711 -3.115600 42 1 0 -3.519733 2.338876 2.291381 43 1 0 3.112715 -1.438320 3.192794 44 1 0 -2.623615 4.572574 -1.117863 45 1 0 5.124521 -0.935498 2.290766 46 1 0 3.116998 -0.112134 -1.424298 47 1 0 7.255034 -0.211804 1.311681 48 1 0 5.267173 0.615142 -2.421825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463828 0.000000 3 F 8.794693 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155650 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343475 8.759399 3.148492 4.814865 7 N 6.016604 4.798462 6.617038 2.801325 1.362676 8 N 7.243452 5.049724 6.482366 4.817482 2.198617 9 N 9.385264 12.879663 15.859234 9.579648 11.082006 10 C 3.912036 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743189 2.978670 6.412849 2.421378 1.458244 13 C 5.064396 2.381494 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157608 7.872741 3.048638 4.335279 16 C 5.267601 1.361998 3.602135 3.753326 3.516750 17 C 6.308918 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278468 10.026638 4.437266 5.686006 19 C 6.570214 2.343426 2.353921 4.888326 4.560272 20 C 7.450217 4.123955 2.364018 4.155528 4.698409 21 C 6.043805 3.880716 6.165820 4.230475 1.347388 22 C 1.724365 6.036155 10.202299 5.190741 5.932500 23 C 7.535930 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657025 11.188020 5.226916 6.624419 25 C 7.160303 5.445783 6.711471 4.050451 2.100844 26 C 4.724800 8.747173 12.493589 6.596299 7.748685 27 C 4.999352 8.088990 11.135770 4.943808 6.700388 28 C 6.102536 10.023949 13.601477 7.517609 8.760587 29 C 6.319481 9.453195 12.360350 6.112339 7.844953 30 C 6.795676 10.348913 13.548194 7.315947 8.810277 31 C 8.223336 11.741043 14.810924 8.540897 10.043676 32 H 2.778626 2.341795 6.096665 3.316048 4.137061 33 H 3.341912 3.897982 7.469360 2.612436 2.077573 34 H 3.490571 2.316418 6.362785 3.368110 2.063723 35 H 4.398457 4.964131 6.967424 2.554004 5.232807 36 H 4.789701 3.913712 5.479506 3.127874 5.219422 37 H 3.803961 4.607046 7.098175 3.867519 5.975321 38 H 5.274528 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964488 2.577775 2.617161 5.859939 5.262516 41 H 8.406664 5.207530 2.604387 4.775194 5.490167 42 H 5.950935 3.507538 6.178955 4.903519 2.135913 43 H 2.456338 6.849928 11.162564 6.238465 6.766763 44 H 8.093217 6.449545 7.221758 4.647962 3.142443 45 H 4.454132 8.719424 12.727621 7.093163 7.995632 46 H 4.932211 7.475995 10.218716 4.019429 6.054105 47 H 6.799630 10.878266 14.591816 8.554926 9.662091 48 H 7.142310 9.930985 12.481853 6.263181 8.147695 6 7 8 9 10 6 N 0.000000 7 N 5.098542 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674203 12.650144 0.000000 10 C 3.247225 3.008716 4.535007 10.416177 0.000000 11 C 2.506286 4.490571 5.986011 10.082959 1.572323 12 C 3.586756 2.448054 3.626056 10.444376 1.555466 13 C 4.697322 3.474569 4.468207 11.870331 1.542534 14 C 3.052489 5.432120 7.084476 10.150868 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542696 4.367733 4.759620 12.967194 2.584977 17 C 5.535666 3.760229 4.791146 12.277038 2.560811 18 C 1.384932 6.019297 7.781831 6.883251 4.474003 19 C 6.878147 5.297678 5.323390 14.271501 3.879442 20 C 6.873237 4.794412 5.348048 13.637163 3.858662 21 C 6.064827 2.209483 1.327574 12.258998 3.632193 22 C 2.321093 6.534610 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575277 14.552643 4.346410 24 C 2.463842 6.714885 8.607156 5.409099 5.579326 25 C 6.408356 1.327067 1.358938 11.695082 4.164699 26 C 3.757855 7.888470 9.665875 4.843251 6.870240 27 C 2.842628 6.515067 8.589632 4.844805 5.639256 28 C 4.895244 8.738317 10.580276 3.518583 7.969275 29 C 4.230824 7.516239 9.603060 3.519604 6.931625 30 C 5.091923 8.578064 10.557868 2.596063 8.003275 31 C 6.489617 9.704174 11.686764 1.164350 9.321734 32 H 3.335391 5.007076 6.147706 10.969636 2.149660 33 H 2.957925 2.747694 4.170651 9.466823 2.167435 34 H 4.075265 3.319156 3.931936 11.134903 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089923 5.568706 7.053262 11.119656 2.787020 37 H 3.282592 6.432908 8.040893 10.195364 3.518846 38 H 3.801311 1.947133 4.085216 9.735272 1.947684 39 H 5.317694 3.599023 5.011927 11.585563 2.724556 40 H 7.604726 6.132478 5.880428 15.105303 4.740463 41 H 7.619023 5.367094 5.931106 14.054790 4.728656 42 H 6.418991 3.239036 2.154567 12.872214 4.037364 43 H 3.364248 7.402624 8.756320 7.762801 5.882145 44 H 7.112237 2.106055 2.154156 11.845703 5.001517 45 H 4.120755 8.301560 9.920974 5.643160 7.162979 46 H 2.462677 5.782320 7.942750 5.661711 4.860368 47 H 5.860904 9.682848 11.445819 3.501049 8.947067 48 H 4.858205 7.650145 9.798754 3.502963 7.255016 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092484 0.000000 15 C 1.512492 2.931365 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511116 17 C 3.593323 3.657460 1.400548 3.658442 4.951854 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851424 20 C 4.768890 4.825090 2.447648 4.712975 6.205054 21 C 4.944837 2.547153 3.672469 6.174615 5.472464 22 C 3.934288 4.638763 6.242209 4.770085 2.452465 23 C 5.093242 5.108612 2.803935 5.204379 6.558388 24 C 4.961558 5.591965 7.085295 5.364139 3.597617 25 C 5.687405 3.498113 4.296535 6.631042 6.185483 26 C 6.196921 6.730864 8.383478 6.644470 4.749359 27 C 5.242611 5.839983 7.099696 5.413416 4.136185 28 C 7.390583 7.856044 9.488038 7.724268 5.998894 29 C 6.607683 7.104817 8.370361 6.689984 5.524623 30 C 7.574717 8.026865 9.489835 7.751241 6.330706 31 C 8.951730 9.348249 10.790282 9.061108 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156438 35 H 2.175690 4.213939 3.563853 1.090633 2.762534 36 H 2.180685 4.266245 2.720829 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775408 39 H 3.787132 3.891318 2.134659 3.677836 4.985585 40 H 5.163070 5.107561 3.433475 5.631374 6.486654 41 H 5.653772 5.732039 3.432499 5.421963 7.064751 42 H 5.135834 2.885250 3.971679 6.450515 5.658979 43 H 4.968226 5.524531 7.246711 5.806100 3.512021 44 H 6.536661 4.482066 5.098841 7.350342 7.022419 45 H 6.384856 6.909166 8.651810 6.950480 4.881174 46 H 4.590375 5.244152 6.256783 4.654028 3.728596 47 H 8.329750 8.756544 10.470765 8.698827 6.895259 48 H 7.068122 7.532726 8.616773 7.017749 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677970 6.870149 0.000000 19 C 1.387699 2.790991 8.039809 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824677 4.349851 6.855402 4.591493 5.043051 22 C 6.701233 7.351367 1.374866 8.053112 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850347 1.474339 9.307501 9.221417 25 C 4.972005 4.410596 7.279357 5.656807 5.155042 26 C 9.167897 9.211532 2.517488 10.536947 10.579182 27 C 8.153777 7.632903 2.490905 9.461267 9.008456 28 C 10.364846 10.207631 3.789930 11.727267 11.589184 29 C 9.476037 8.802702 3.773090 10.767130 10.168902 30 C 10.511090 10.032133 4.287209 11.839921 11.410730 31 C 11.858172 11.251387 5.718908 13.173077 12.621004 32 H 2.750481 3.871108 4.322418 3.982837 4.839316 33 H 4.150612 4.513114 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823943 4.176735 5.126413 35 H 4.571716 3.870861 4.128504 5.593714 5.021157 36 H 3.373483 3.036139 5.372132 4.159161 3.877710 37 H 4.551152 4.660703 4.313693 5.515865 5.606080 38 H 4.047307 2.925771 4.969519 5.108156 4.250591 39 H 3.356723 1.083086 6.671849 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978183 3.405497 1.083817 42 H 3.749003 4.831333 7.131290 4.441389 5.401919 43 H 7.622856 8.392990 2.219315 8.962921 9.643484 44 H 5.862604 4.970530 7.982502 6.447436 5.625540 45 H 9.291764 9.602750 2.749722 10.662288 10.943906 46 H 7.394415 6.676381 2.679860 8.657703 8.040716 47 H 11.294674 11.236333 4.664060 12.665500 12.616455 48 H 9.813417 8.882837 4.639856 11.050947 10.217107 21 22 23 24 25 21 C 0.000000 22 C 6.939881 0.000000 23 C 5.126495 8.897546 0.000000 24 C 7.829238 2.544865 9.850676 0.000000 25 C 2.098493 7.726478 5.711974 7.948386 0.000000 26 C 8.877227 3.035533 11.155170 1.407115 9.067941 27 C 7.977314 3.786963 9.813484 1.406565 7.738751 28 C 9.904039 4.421827 12.262284 2.431996 9.878281 29 C 9.103185 4.971237 11.050357 2.432367 8.668819 30 C 10.013340 5.234325 12.222430 2.813037 9.702566 31 C 11.233139 6.642327 13.495419 4.244750 10.769632 32 H 4.989171 4.227658 4.857719 5.705385 6.083889 33 H 3.206482 3.878619 6.150667 4.666772 3.883867 34 H 2.655749 4.670657 5.116851 6.078348 4.152483 35 H 6.452474 4.889326 5.753956 4.937972 6.579966 36 H 6.207438 5.794684 4.346021 6.429293 6.650977 37 H 7.053862 4.629771 5.959650 5.384820 7.646226 38 H 3.704292 5.724639 5.156101 5.649561 3.172738 39 H 4.723207 7.343025 3.376873 7.483331 4.339573 40 H 5.104229 8.546832 2.165152 10.016718 6.404865 41 H 5.822755 9.490291 2.146821 9.898792 5.619305 42 H 1.080737 7.009636 5.209700 8.222031 3.157343 43 H 7.687297 1.079842 9.870393 2.952233 8.541919 44 H 3.143247 8.543544 6.314247 8.509134 1.081153 45 H 9.040876 2.737800 11.398056 2.167582 9.458977 46 H 7.373284 4.053387 8.911915 2.150086 7.029002 47 H 10.757171 5.080140 13.251016 3.414197 10.791306 48 H 9.418595 5.912397 11.202686 3.414756 8.755685 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751467 4.969817 6.850369 6.206423 7.053707 34 H 7.111169 6.530294 8.327110 7.835502 8.654854 35 H 6.278465 4.732871 7.223815 5.923427 7.078356 36 H 7.726435 6.404381 8.791220 7.649934 8.764960 37 H 6.548046 5.585597 7.652544 6.843511 7.788478 38 H 6.978010 5.294861 7.828806 6.367289 7.569185 39 H 8.874040 7.086647 9.762541 8.163960 9.453051 40 H 11.187062 10.279562 12.426388 11.612943 12.629384 41 H 11.281847 9.556408 12.219909 10.639962 11.934466 42 H 9.202253 8.531732 10.309944 9.714305 10.550343 43 H 2.925390 4.330669 4.264608 5.333169 5.312874 44 H 9.625795 8.149197 10.322747 8.955441 10.020520 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370992 3.258468 0.000000 34 H 10.015315 2.626675 1.778357 0.000000 35 H 8.323594 3.063800 4.285347 4.772424 0.000000 36 H 10.048723 2.501089 4.735473 4.551940 1.775492 37 H 9.102886 2.479090 4.868258 4.902487 1.773788 38 H 8.734725 4.050845 2.617917 3.475169 3.509058 39 H 10.603436 4.332203 4.555523 4.593096 3.573693 40 H 13.989383 4.506361 6.160431 4.656749 6.460747 41 H 13.082463 5.818786 6.625670 6.125801 5.584096 42 H 11.816748 4.953047 3.588875 2.556544 6.884706 43 H 6.650393 5.160837 4.728048 5.461439 5.941632 44 H 10.988755 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864843 5.947543 7.128851 6.743541 46 H 4.604688 5.593552 4.493752 6.030720 3.873535 47 H 2.681454 8.978769 7.732695 9.162559 8.243650 48 H 2.681888 8.068780 6.699104 8.357965 6.136608 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195153 4.736505 2.437529 0.000000 40 H 4.958312 6.157149 6.085677 4.956938 0.000000 41 H 4.548890 6.314823 4.798240 2.500074 4.304213 42 H 6.468419 7.229345 4.532606 5.381975 4.737904 43 H 6.825422 5.583465 6.725467 8.406024 9.388547 44 H 7.341777 8.396521 3.699605 4.735684 7.230596 45 H 8.036320 6.761491 7.502178 9.376744 11.223386 46 H 5.574425 4.970724 4.392861 6.073550 9.528888 47 H 9.776799 8.567545 8.855660 10.818034 13.326411 48 H 7.894971 7.254294 6.452363 8.137877 11.955054 41 42 43 44 45 41 H 0.000000 42 H 6.270894 0.000000 43 H 10.536963 7.685644 0.000000 44 H 5.905002 4.173174 9.360454 0.000000 45 H 11.717495 9.243627 2.261381 10.099070 0.000000 46 H 8.541879 7.991240 4.803782 7.415864 4.302299 47 H 13.269024 11.115816 4.711871 11.241916 2.453860 48 H 10.584774 10.119055 6.354710 8.923347 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691307 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376012198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000002786 -0.000001957 2 9 0.000000419 -0.000002349 -0.000000685 3 9 -0.000000076 0.000000563 -0.000000112 4 8 -0.000000252 0.000001269 0.000000530 5 7 -0.000000404 -0.000000977 0.000002649 6 7 0.000000195 -0.000000159 -0.000001279 7 7 -0.000000276 0.000000323 0.000003400 8 7 -0.000000442 -0.000001377 0.000004867 9 7 -0.000000300 0.000002935 -0.000000099 10 6 -0.000000029 -0.000000078 -0.000000035 11 6 0.000000256 -0.000000459 -0.000001473 12 6 -0.000000016 -0.000001386 0.000001186 13 6 -0.000000050 0.000000080 0.000000176 14 6 0.000000178 0.000000912 -0.000002478 15 6 0.000000194 -0.000000750 -0.000001405 16 6 0.000000263 -0.000001016 -0.000000314 17 6 -0.000000145 0.000001431 0.000000372 18 6 0.000000330 -0.000000800 -0.000001390 19 6 0.000000218 -0.000000930 -0.000000333 20 6 -0.000000214 0.000001635 0.000000211 21 6 -0.000000159 -0.000001845 0.000003562 22 6 0.000000483 -0.000002152 -0.000001728 23 6 -0.000000146 0.000000391 0.000000011 24 6 0.000000156 -0.000000033 -0.000001047 25 6 -0.000000558 -0.000000062 0.000004349 26 6 0.000000184 -0.000000694 -0.000001282 27 6 -0.000000074 0.000001398 -0.000000570 28 6 0.000000140 0.000000102 -0.000001104 29 6 -0.000000172 0.000002184 -0.000000355 30 6 -0.000000073 0.000001527 -0.000000590 31 6 -0.000000487 0.000002204 -0.000000144 32 1 0.000000380 -0.000001319 -0.000001857 33 1 0.000000034 -0.000001317 0.000001241 34 1 0.000000210 -0.000002320 0.000000834 35 1 0.000000033 0.000001792 -0.000002199 36 1 0.000000174 0.000001201 -0.000002566 37 1 0.000000380 0.000000582 -0.000003630 38 1 -0.000000370 0.000001294 0.000001540 39 1 -0.000000402 0.000002345 0.000000545 40 1 0.000000315 -0.000001845 -0.000000629 41 1 -0.000000411 0.000002647 0.000000482 42 1 0.000000067 -0.000002923 0.000003032 43 1 0.000000625 -0.000003046 -0.000001859 44 1 -0.000000778 0.000000860 0.000005383 45 1 0.000000447 -0.000001777 -0.000001643 46 1 -0.000000216 0.000001919 -0.000000483 47 1 0.000000187 -0.000000457 -0.000001155 48 1 -0.000000444 0.000003264 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005383 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000042 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= 2.23D-11 DEPred=-5.00D-12 R=-4.46D+00 Trust test=-4.46D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.56807038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.252947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785098 2.573004 2 9 0 -3.575936 -1.125963 1.748577 3 9 0 -7.051388 -1.125026 -1.411080 4 8 0 -0.882153 0.266453 -1.285303 5 7 0 -2.115595 2.064142 0.705510 6 7 0 1.549898 -1.023391 0.242599 7 7 0 -1.794354 2.768374 -0.415984 8 7 0 -3.442166 3.817340 0.726081 9 7 0 8.661470 1.011280 -1.651981 10 6 0 -1.571930 -0.220242 -0.149372 11 6 0 -0.893976 -1.578993 0.258517 12 6 0 -1.436425 0.809746 1.008316 13 6 0 -3.058004 -0.467614 -0.480735 14 6 0 -0.817061 -2.549923 -0.934204 15 6 0 0.478254 -1.405634 0.870533 16 6 0 -3.986878 -0.904015 0.469161 17 6 0 -3.548270 -0.266474 -1.777160 18 6 0 2.663828 -0.995029 1.065030 19 6 0 -5.327195 -1.132326 0.191433 20 6 0 -4.886041 -0.481831 -2.108328 21 6 0 -3.098645 2.706271 1.366371 22 6 0 2.423527 -1.376947 2.363742 23 6 0 -5.753537 -0.911335 -1.112611 24 6 0 3.958287 -0.571921 0.500202 25 6 0 -2.620997 3.804831 -0.356619 26 6 0 5.141455 -0.594389 1.261505 27 6 0 4.024941 -0.131295 -0.833901 28 6 0 6.350344 -0.188717 0.714267 29 6 0 5.229270 0.276314 -1.392285 30 6 0 6.403543 0.251188 -0.620688 31 6 0 7.648674 0.670256 -1.189752 32 1 0 -1.535271 -2.019419 1.026493 33 1 0 -0.376973 1.023144 1.163579 34 1 0 -1.864322 0.423977 1.932569 35 1 0 -0.165975 -2.147789 -1.711284 36 1 0 -1.809382 -2.719921 -1.358796 37 1 0 -0.415355 -3.512131 -0.605526 38 1 0 -1.066916 1.224738 -1.353726 39 1 0 -2.850968 0.060767 -2.538579 40 1 0 -6.007413 -1.468694 0.964112 41 1 0 -5.253130 -0.322692 -3.115592 42 1 0 -3.519735 2.338855 2.291400 43 1 0 3.112708 -1.438321 3.192790 44 1 0 -2.623640 4.572580 -1.117832 45 1 0 5.124496 -0.935376 2.290808 46 1 0 3.117030 -0.112250 -1.424339 47 1 0 7.255014 -0.211701 1.311724 48 1 0 5.267210 0.615012 -2.421864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463811 0.000000 3 F 8.794683 4.697042 0.000000 4 O 4.668648 4.289489 6.325464 0.000000 5 N 5.155639 3.660240 6.246023 2.952355 0.000000 6 N 2.575441 5.343470 8.759402 3.148501 4.814872 7 N 6.016597 4.798460 6.617038 2.801328 1.362676 8 N 7.243440 5.049717 6.482355 4.817482 2.198617 9 N 9.385265 12.879663 15.859249 9.579665 11.082032 10 C 3.912031 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395887 2.406074 3.868410 12 C 3.743178 2.978668 6.412849 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950441 14 C 3.921305 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157600 7.872739 3.048641 4.335278 16 C 5.267588 1.361998 3.602135 3.753325 3.516748 17 C 6.308913 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278459 10.026637 4.437273 5.686007 19 C 6.570201 2.343426 2.353921 4.888326 4.560270 20 C 7.450210 4.123955 2.364019 4.155528 4.698408 21 C 6.043790 3.880710 6.165813 4.230475 1.347388 22 C 1.724365 6.036139 10.202292 5.190743 5.932492 23 C 7.535920 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657018 11.188024 5.226927 6.624427 25 C 7.160294 5.445778 6.711464 4.050451 2.100844 26 C 4.724799 8.747155 12.493587 6.596297 7.748658 27 C 4.999353 8.088999 11.135785 4.943839 6.700442 28 C 6.102536 10.023935 13.601478 7.517611 8.760570 29 C 6.319482 9.453204 12.360368 6.112368 7.845006 30 C 6.795677 10.348911 13.548205 7.315963 8.810296 31 C 8.223336 11.741042 14.810937 8.540914 10.043699 32 H 2.778626 2.341791 6.096659 3.316047 4.137061 33 H 3.341905 3.897981 7.469359 2.612434 2.077573 34 H 3.490554 2.316417 6.362786 3.368110 2.063723 35 H 4.398462 4.964132 6.967430 2.554003 5.232807 36 H 4.789703 3.913717 5.479512 3.127872 5.219423 37 H 3.803967 4.607047 7.098178 3.867518 5.975321 38 H 5.274527 4.630903 6.429509 0.978330 2.458614 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964472 2.577776 2.617161 5.859939 5.262514 41 H 8.406658 5.207530 2.604388 4.775195 5.490166 42 H 5.950916 3.507532 6.178948 4.903518 2.135913 43 H 2.456337 6.849911 11.162554 6.238468 6.766754 44 H 8.093210 6.449540 7.221749 4.647963 3.142443 45 H 4.454132 8.719396 12.727612 7.093152 7.995574 46 H 4.932212 7.476016 10.218739 4.019479 6.054197 47 H 6.799630 10.878245 14.591812 8.554922 9.662054 48 H 7.142312 9.931003 12.481878 6.263221 8.147776 6 7 8 9 10 6 N 0.000000 7 N 5.098553 0.000000 8 N 6.970448 2.262725 0.000000 9 N 7.635691 10.674237 12.650184 0.000000 10 C 3.247230 3.008717 4.535005 10.416188 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586759 2.448054 3.626055 10.444390 1.555467 13 C 4.697326 3.474568 4.468201 11.870343 1.542534 14 C 3.052485 5.432122 7.084474 10.150859 2.571615 15 C 1.299551 4.923639 6.532229 8.897729 2.578491 16 C 5.542695 4.367732 4.759612 12.967201 2.584976 17 C 5.535673 3.760230 4.791139 12.277056 2.560811 18 C 1.384932 6.019302 7.781835 6.883251 4.474005 19 C 6.878147 5.297677 5.323381 14.271510 3.879441 20 C 6.873243 4.794412 5.348039 13.637181 3.858661 21 C 6.064833 2.209483 1.327574 12.259027 3.632191 22 C 2.321093 6.534606 8.004305 7.793690 4.859772 23 C 7.428952 5.449833 5.575267 14.552657 4.346410 24 C 2.463843 6.714898 8.607168 5.409099 5.579331 25 C 6.408367 1.327067 1.358938 11.695126 4.164698 26 C 3.757857 7.888447 9.665846 4.843251 6.870233 27 C 2.842626 6.515131 8.589700 4.844805 5.639278 28 C 4.895245 8.738304 10.580259 3.518583 7.969272 29 C 4.230823 7.516304 9.603132 3.519604 6.931647 30 C 5.091923 8.578091 10.557898 2.596063 8.003284 31 C 6.489617 9.704206 11.686800 1.164350 9.321745 32 H 3.335391 5.007077 6.147703 10.969635 2.149660 33 H 2.957929 2.747693 4.170652 9.466836 2.167434 34 H 4.075264 3.319155 3.931936 11.134911 2.198861 35 H 2.833046 5.338359 7.228896 9.375874 2.851616 36 H 4.089920 5.568707 7.053260 11.119648 2.787020 37 H 3.282585 6.432909 8.040890 10.195346 3.518846 38 H 3.801323 1.947136 4.085217 9.735298 1.947685 39 H 5.317704 3.599025 5.011921 11.585585 2.724557 40 H 7.604724 6.132477 5.880418 15.105308 4.740462 41 H 7.619030 5.367094 5.931097 14.054812 4.728656 42 H 6.418993 3.239036 2.154567 12.872237 4.037362 43 H 3.364248 7.402620 8.756312 7.762804 5.882142 44 H 7.112250 2.106055 2.154156 11.845754 5.001515 45 H 4.120759 8.301505 9.920906 5.643159 7.162962 46 H 2.462674 5.782427 7.942860 5.661710 4.860406 47 H 5.860906 9.682814 11.445777 3.501050 8.947057 48 H 4.858203 7.650243 9.798862 3.502963 7.255047 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511111 17 C 3.593323 3.657460 1.400548 3.658445 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859830 5.851420 20 C 4.768890 4.825089 2.447648 4.712979 6.205054 21 C 4.944836 2.547153 3.672465 6.174613 5.472461 22 C 3.934287 4.638753 6.242205 4.770087 2.452464 23 C 5.093241 5.108611 2.803936 5.204382 6.558385 24 C 4.961558 5.591968 7.085299 5.364137 3.597618 25 C 5.687404 3.498113 4.296530 6.631041 6.185484 26 C 6.196923 6.730840 8.383472 6.644484 4.749360 27 C 5.242609 5.840021 7.099715 5.413392 4.136185 28 C 7.390585 7.856027 9.488036 7.724277 5.998895 29 C 6.607682 7.104853 8.370381 6.689962 5.524623 30 C 7.574717 8.026876 9.489844 7.751235 6.330707 31 C 8.951730 9.348261 10.790293 9.061100 7.743966 32 H 1.093170 2.830949 2.645477 2.154435 2.110767 33 H 2.803132 1.091826 3.480525 4.166675 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156431 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677839 4.985589 40 H 5.163068 5.107560 3.433475 5.631377 6.486648 41 H 5.653771 5.732038 3.432499 5.421966 7.064752 42 H 5.135831 2.885249 3.971674 6.450513 5.658973 43 H 4.968225 5.524522 7.246706 5.806102 3.512021 44 H 6.536661 4.482065 5.098836 7.350341 7.022421 45 H 6.384861 6.909119 8.651795 6.950509 4.881177 46 H 4.590371 5.244219 6.256814 4.653983 3.728595 47 H 8.329752 8.756514 10.470757 8.698844 6.895260 48 H 7.068119 7.532780 8.616801 7.017714 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824671 4.349846 6.855402 4.591486 5.043046 22 C 6.701223 7.351366 1.374866 8.053102 8.615708 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850355 1.474339 9.307501 9.221425 25 C 4.971999 4.410590 7.279363 5.656800 5.155035 26 C 9.167886 9.211533 2.517488 10.536938 10.579183 27 C 8.153791 7.632925 2.490905 9.461280 9.008476 28 C 10.364839 10.207635 3.789930 11.727262 11.589189 29 C 9.476051 8.802725 3.773090 10.767144 10.168924 30 C 10.511094 10.032147 4.287210 11.839926 11.410744 31 C 11.858178 11.251403 5.718908 13.173084 12.621021 32 H 2.750476 3.871104 4.322418 3.982831 4.839311 33 H 4.150611 4.513113 3.650919 5.485965 5.770790 34 H 2.900063 4.132129 4.823935 4.176735 5.126414 35 H 4.571719 3.870866 4.128506 5.593719 5.021164 36 H 3.373489 3.036142 5.372132 4.159167 3.877715 37 H 4.551154 4.660706 4.313691 5.515867 5.606083 38 H 4.047306 2.925770 4.969528 5.108155 4.250590 39 H 3.356723 1.083086 6.671858 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168204 8.978188 3.405497 1.083817 42 H 3.748997 4.831328 7.131285 4.441381 5.401913 43 H 7.622844 8.392988 2.219316 8.962909 9.643480 44 H 5.862598 4.970524 7.982512 6.447429 5.625532 45 H 9.291744 9.602743 2.749723 10.662270 10.943900 46 H 7.394440 6.676413 2.679860 8.657725 8.040744 47 H 11.294660 11.236332 4.664060 12.665489 12.616456 48 H 9.813440 8.882869 4.639856 11.050970 10.217137 21 22 23 24 25 21 C 0.000000 22 C 6.939870 0.000000 23 C 5.126489 8.897539 0.000000 24 C 7.829246 2.544865 9.850680 0.000000 25 C 2.098493 7.726475 5.711967 7.948402 0.000000 26 C 8.877195 3.035532 11.155166 1.407115 9.067918 27 C 7.977371 3.786964 9.813500 1.406565 7.738824 28 C 9.904019 4.421827 12.262284 2.431996 9.878269 29 C 9.103244 4.971238 11.050375 2.432367 8.668895 30 C 10.013361 5.234326 12.222440 2.813037 9.702599 31 C 11.233165 6.642328 13.495431 4.244750 10.769672 32 H 4.989168 4.227658 4.857714 5.705385 6.083887 33 H 3.206484 3.878612 6.150666 4.666775 3.883868 34 H 2.655749 4.670641 5.116852 6.078344 4.152483 35 H 6.452473 4.889330 5.753962 4.937972 6.579965 36 H 6.207438 5.794686 4.346026 6.429291 6.650975 37 H 7.053861 4.629775 5.959653 5.384813 7.646225 38 H 3.704293 5.724642 5.156100 5.649575 3.172739 39 H 4.723205 7.343029 3.376873 7.483344 4.339568 40 H 5.104222 8.546819 2.165152 10.016715 6.404858 41 H 5.822750 9.490290 2.146821 9.898802 5.619297 42 H 1.080736 7.009621 5.209693 8.222033 3.157344 43 H 7.687285 1.079842 9.870385 2.952234 8.541916 44 H 3.143247 8.543543 6.314239 8.509154 1.081153 45 H 9.040809 2.737798 11.398046 2.167582 9.458917 46 H 7.373380 4.053389 8.911940 2.150086 7.029118 47 H 10.757128 5.080139 13.251012 3.414197 10.791270 48 H 9.418684 5.912399 11.202712 3.414756 8.755798 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831150 6.159711 8.101351 7.541876 8.419835 33 H 5.751439 4.969860 6.850349 6.206461 7.053717 34 H 7.111140 6.530322 8.327088 7.835529 8.654858 35 H 6.278482 4.732845 7.223826 5.923403 7.078351 36 H 7.726448 6.404360 8.791229 7.649914 8.764955 37 H 6.548065 5.585556 7.652556 6.843472 7.788464 38 H 6.978003 5.294908 7.828806 6.367335 7.569207 39 H 8.874046 7.086674 9.762551 8.163988 9.453070 40 H 11.187050 10.279573 12.426380 11.612954 12.629386 41 H 11.281852 9.556430 12.219917 10.639986 11.934483 42 H 9.202218 8.531781 10.309919 9.714356 10.550358 43 H 2.925389 4.330673 4.264608 5.333172 5.312876 44 H 9.625774 8.149276 10.322739 8.955525 10.020560 45 H 1.084447 3.408720 2.132062 3.878704 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.371004 3.258472 0.000000 34 H 10.015320 2.626677 1.778357 0.000000 35 H 8.323587 3.063800 4.285344 4.772423 0.000000 36 H 10.048717 2.501088 4.735473 4.551944 1.775492 37 H 9.102870 2.479090 4.868258 4.902487 1.773788 38 H 8.734750 4.050846 2.617916 3.475170 3.509057 39 H 10.603457 4.332201 4.555523 4.593098 3.573699 40 H 13.989387 4.506355 6.160430 4.656749 6.460751 41 H 13.082483 5.818781 6.625668 6.125803 5.584103 42 H 11.816768 4.953043 3.588876 2.556543 6.884705 43 H 6.650396 5.160836 4.728042 5.461423 5.941637 44 H 10.988801 7.016917 4.780256 5.205038 7.180227 45 H 4.589534 6.864848 5.947488 7.128798 6.743572 46 H 4.604687 5.593548 4.493828 6.030774 3.873484 47 H 2.681454 8.978771 7.732660 9.162524 8.243670 48 H 2.681888 8.068776 6.699162 8.358010 6.136570 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195155 4.736508 2.437529 0.000000 40 H 4.958319 6.157151 6.085676 4.956938 0.000000 41 H 4.548894 6.314826 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532607 5.381972 4.737896 43 H 6.825423 5.583468 6.725470 8.406027 9.388531 44 H 7.341774 8.396520 3.699606 4.735679 7.230588 45 H 8.036347 6.761536 7.502154 9.376743 11.223366 46 H 5.574386 4.970653 4.392940 6.073588 9.528908 47 H 9.776816 8.567570 8.855648 10.818039 13.326396 48 H 7.894939 7.254236 6.452429 8.137913 11.955074 41 42 43 44 45 41 H 0.000000 42 H 6.270889 0.000000 43 H 10.536961 7.685627 0.000000 44 H 5.904994 4.173174 9.360454 0.000000 45 H 11.717494 9.243556 2.261375 10.099011 0.000000 46 H 8.541908 7.991325 4.803787 7.415988 4.302299 47 H 13.269029 11.115770 4.711870 11.241882 2.453858 48 H 10.584805 10.119136 6.354715 8.923473 4.963199 46 47 48 46 H 0.000000 47 H 4.961738 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621619 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375200136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2465. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2497 1017. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1636 725. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000558 -0.000002511 -0.000001893 2 9 0.000000344 -0.000002401 -0.000000465 3 9 -0.000000045 0.000000578 -0.000000086 4 8 -0.000000197 0.000001228 0.000000491 5 7 0.000000164 -0.000001162 0.000002578 6 7 0.000000074 0.000000070 -0.000001154 7 7 -0.000000693 -0.000000013 0.000003240 8 7 -0.000000365 -0.000001039 0.000004419 9 7 -0.000000436 0.000002899 -0.000000007 10 6 0.000000033 -0.000000034 0.000000283 11 6 0.000000207 -0.000000334 -0.000001457 12 6 0.000000088 -0.000001133 0.000001163 13 6 0.000000031 0.000000125 -0.000000190 14 6 0.000000212 0.000000836 -0.000002592 15 6 0.000000460 -0.000001099 -0.000001599 16 6 0.000000052 -0.000001089 -0.000000301 17 6 -0.000000355 0.000001419 0.000000252 18 6 0.000000186 -0.000000826 -0.000001262 19 6 0.000000083 -0.000000920 -0.000000395 20 6 -0.000000293 0.000001564 0.000000389 21 6 -0.000000188 -0.000001990 0.000003290 22 6 0.000000544 -0.000002370 -0.000001710 23 6 0.000000101 0.000000465 -0.000000159 24 6 0.000000093 -0.000000019 -0.000001137 25 6 -0.000000579 0.000000150 0.000004914 26 6 0.000000421 -0.000000679 -0.000001236 27 6 -0.000000149 0.000001470 -0.000000751 28 6 0.000000093 0.000000039 -0.000001001 29 6 -0.000000247 0.000002166 -0.000000276 30 6 -0.000000115 0.000001499 -0.000000519 31 6 -0.000000212 0.000002301 -0.000000346 32 1 0.000000445 -0.000001321 -0.000001854 33 1 -0.000000006 -0.000001312 0.000001274 34 1 0.000000212 -0.000002365 0.000000802 35 1 0.000000027 0.000001825 -0.000002172 36 1 0.000000130 0.000001218 -0.000002568 37 1 0.000000351 0.000000582 -0.000003603 38 1 -0.000000359 0.000001311 0.000001612 39 1 -0.000000354 0.000002328 0.000000617 40 1 0.000000331 -0.000001850 -0.000000607 41 1 -0.000000417 0.000002633 0.000000537 42 1 -0.000000088 -0.000002982 0.000003261 43 1 0.000000655 -0.000003019 -0.000001944 44 1 -0.000000772 0.000000814 0.000005405 45 1 0.000000419 -0.000001833 -0.000001623 46 1 -0.000000189 0.000001944 -0.000000439 47 1 0.000000198 -0.000000478 -0.000001173 48 1 -0.000000453 0.000003313 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005405 RMS 0.000001479 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 0.000000062 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= 0.00D+00 DEPred=-1.25D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-5.60520829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13409 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00001 -0.00001 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00001 -0.00001 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.538518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785101 2.573021 2 9 0 -3.575951 -1.125947 1.748584 3 9 0 -7.051384 -1.125027 -1.411094 4 8 0 -0.882145 0.266430 -1.285297 5 7 0 -2.115588 2.064144 0.705491 6 7 0 1.549894 -1.023393 0.242613 7 7 0 -1.794339 2.768362 -0.416010 8 7 0 -3.442141 3.817356 0.726042 9 7 0 8.661447 1.011326 -1.651987 10 6 0 -1.571929 -0.220251 -0.149364 11 6 0 -0.893979 -1.579000 0.258541 12 6 0 -1.436426 0.809748 1.008314 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817071 -2.549945 -0.934169 15 6 0 0.478253 -1.405639 0.870551 16 6 0 -3.986884 -0.904010 0.469163 17 6 0 -3.548261 -0.266493 -1.777162 18 6 0 2.663828 -0.995034 1.065038 19 6 0 -5.327200 -1.132319 0.191429 20 6 0 -4.886030 -0.481848 -2.108336 21 6 0 -3.098634 2.706289 1.366342 22 6 0 2.423534 -1.376953 2.363750 23 6 0 -5.753534 -0.911340 -1.112620 24 6 0 3.958283 -0.571921 0.500204 25 6 0 -2.620970 3.804829 -0.356655 26 6 0 5.141471 -0.594476 1.261473 27 6 0 4.024912 -0.131199 -0.833869 28 6 0 6.350355 -0.188793 0.714233 29 6 0 5.229236 0.276422 -1.392255 30 6 0 6.403528 0.251211 -0.620690 31 6 0 7.648655 0.670290 -1.189757 32 1 0 -1.535275 -2.019414 1.026523 33 1 0 -0.376974 1.023143 1.163583 34 1 0 -1.864332 0.423990 1.932567 35 1 0 -0.165983 -2.147821 -1.711254 36 1 0 -1.809393 -2.719941 -1.358759 37 1 0 -0.415369 -3.512151 -0.605480 38 1 0 -1.066903 1.224716 -1.353729 39 1 0 -2.850952 0.060738 -2.538579 40 1 0 -6.007423 -1.468677 0.964107 41 1 0 -5.253113 -0.322718 -3.115604 42 1 0 -3.519731 2.338886 2.291373 43 1 0 3.112719 -1.438321 3.192795 44 1 0 -2.623603 4.572571 -1.117876 45 1 0 5.124531 -0.935547 2.290749 46 1 0 3.116985 -0.112088 -1.424281 47 1 0 7.255041 -0.211845 1.311663 48 1 0 5.267157 0.615195 -2.421809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463836 0.000000 3 F 8.794699 4.697041 0.000000 4 O 4.668648 4.289492 6.325463 0.000000 5 N 5.155655 3.660245 6.246025 2.952354 0.000000 6 N 2.575441 5.343478 8.759398 3.148487 4.814862 7 N 6.016607 4.798464 6.617038 2.801324 1.362676 8 N 7.243458 5.049728 6.482371 4.817482 2.198617 9 N 9.385264 12.879663 15.859227 9.579639 11.081995 10 C 3.912038 2.904927 5.695174 1.415275 2.498961 11 C 2.852930 3.101364 6.395890 2.406073 3.868409 12 C 3.743193 2.978672 6.412850 2.421378 1.458244 13 C 5.064400 2.381494 4.152692 2.433210 2.950443 14 C 3.921299 4.103213 6.412839 2.838925 5.066009 15 C 1.767061 4.157612 7.872743 3.048636 4.335280 16 C 5.267607 1.361998 3.602135 3.753326 3.516751 17 C 6.308921 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278473 10.026638 4.437262 5.686006 19 C 6.570221 2.343426 2.353921 4.888326 4.560273 20 C 7.450220 4.123955 2.364018 4.155527 4.698409 21 C 6.043812 3.880719 6.165823 4.230475 1.347388 22 C 1.724365 6.036162 10.202303 5.190739 5.932504 23 C 7.535935 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657028 11.188018 5.226910 6.624416 25 C 7.160307 5.445786 6.711475 4.050451 2.100845 26 C 4.724800 8.747182 12.493590 6.596298 7.748695 27 C 4.999352 8.088987 11.135763 4.943795 6.700365 28 C 6.102536 10.023956 13.601476 7.517607 8.760593 29 C 6.319481 9.453192 12.360341 6.112325 7.844930 30 C 6.795676 10.348915 13.548189 7.315940 8.810268 31 C 8.223335 11.741043 14.810918 8.540889 10.043666 32 H 2.778626 2.341797 6.096668 3.316048 4.137061 33 H 3.341914 3.897983 7.469360 2.612436 2.077573 34 H 3.490580 2.316419 6.362785 3.368110 2.063723 35 H 4.398455 4.964130 6.967421 2.554005 5.232807 36 H 4.789700 3.913710 5.479503 3.127875 5.219421 37 H 3.803958 4.607045 7.098173 3.867519 5.975321 38 H 5.274528 4.630906 6.429510 0.978330 2.458610 39 H 6.525631 4.507063 4.507870 2.342910 3.883090 40 H 6.964495 2.577775 2.617161 5.859940 5.262518 41 H 8.406666 5.207530 2.604387 4.775193 5.490167 42 H 5.950943 3.507542 6.178959 4.903520 2.135913 43 H 2.456338 6.849937 11.162568 6.238464 6.766767 44 H 8.093220 6.449548 7.221762 4.647962 3.142443 45 H 4.454132 8.719437 12.727625 7.093167 7.995656 46 H 4.932210 7.475987 10.218705 4.019407 6.054067 47 H 6.799630 10.878276 14.591817 8.554926 9.662105 48 H 7.142310 9.930978 12.481841 6.263163 8.147661 6 7 8 9 10 6 N 0.000000 7 N 5.098537 0.000000 8 N 6.970435 2.262725 0.000000 9 N 7.635691 10.674187 12.650125 0.000000 10 C 3.247223 3.008716 4.535008 10.416172 0.000000 11 C 2.506286 4.490570 5.986012 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444370 1.555466 13 C 4.697320 3.474569 4.468210 11.870325 1.542535 14 C 3.052490 5.432120 7.084477 10.150872 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542696 4.367733 4.759625 12.967191 2.584977 17 C 5.535663 3.760229 4.791150 12.277029 2.560811 18 C 1.384932 6.019294 7.781830 6.883250 4.474002 19 C 6.878147 5.297679 5.323396 14.271497 3.879442 20 C 6.873234 4.794412 5.348053 13.637153 3.858662 21 C 6.064825 2.209483 1.327574 12.258985 3.632194 22 C 2.321093 6.534612 8.004316 7.793688 4.859776 23 C 7.428948 5.449834 5.575283 14.552636 4.346411 24 C 2.463842 6.714878 8.607150 5.409098 5.579323 25 C 6.408350 1.327067 1.358937 11.695062 4.164700 26 C 3.757854 7.888478 9.665886 4.843251 6.870243 27 C 2.842629 6.515039 8.589603 4.844805 5.639246 28 C 4.895244 8.738321 10.580281 3.518583 7.969276 29 C 4.230824 7.516211 9.603030 3.519604 6.931616 30 C 5.091923 8.578052 10.557854 2.596063 8.003270 31 C 6.489617 9.704160 11.686747 1.164350 9.321729 32 H 3.335392 5.007076 6.147708 10.969637 2.149661 33 H 2.957924 2.747695 4.170650 9.466817 2.167435 34 H 4.075266 3.319156 3.931936 11.134900 2.198859 35 H 2.833049 5.338357 7.228898 9.375885 2.851616 36 H 4.089924 5.568705 7.053263 11.119659 2.787019 37 H 3.282596 6.432907 8.040894 10.195371 3.518846 38 H 3.801305 1.947132 4.085215 9.735259 1.947684 39 H 5.317689 3.599022 5.011929 11.585551 2.724556 40 H 7.604727 6.132479 5.880433 15.105301 4.740464 41 H 7.619020 5.367094 5.931110 14.054779 4.728656 42 H 6.418990 3.239036 2.154567 12.872203 4.037365 43 H 3.364248 7.402626 8.756324 7.762800 5.882146 44 H 7.112230 2.106055 2.154155 11.845678 5.001517 45 H 4.120753 8.301581 9.921001 5.643160 7.162986 46 H 2.462679 5.782275 7.942704 5.661711 4.860352 47 H 5.860903 9.682860 11.445835 3.501049 8.947071 48 H 4.858206 7.650103 9.798708 3.502963 7.255003 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931367 3.900121 2.498863 0.000000 16 C 3.172701 3.119693 1.398411 3.837467 4.511118 17 C 3.593323 3.657460 1.400548 3.658440 4.951853 18 C 3.694516 4.480238 5.950371 4.304792 2.232299 19 C 4.456173 4.424595 2.458227 4.859825 5.851427 20 C 4.768890 4.825090 2.447648 4.712974 6.205054 21 C 4.944838 2.547153 3.672472 6.174615 5.472465 22 C 3.934288 4.638767 6.242211 4.770083 2.452465 23 C 5.093243 5.108612 2.803935 5.204377 6.558389 24 C 4.961558 5.591964 7.085293 5.364141 3.597617 25 C 5.687405 3.498113 4.296538 6.631043 6.185482 26 C 6.196920 6.730874 8.383480 6.644465 4.749358 27 C 5.242611 5.839968 7.099688 5.413426 4.136186 28 C 7.390582 7.856050 9.488039 7.724264 5.998894 29 C 6.607683 7.104802 8.370353 6.689994 5.524623 30 C 7.574717 8.026861 9.489830 7.751244 6.330706 31 C 8.951730 9.348243 10.790277 9.061111 7.743966 32 H 1.093170 2.830946 2.645482 2.154436 2.110768 33 H 2.803131 1.091826 3.480527 4.166678 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156441 35 H 2.175690 4.213940 3.563851 1.090633 2.762533 36 H 2.180685 4.266244 2.720827 1.092648 3.454061 37 H 2.170869 4.725007 4.033389 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806115 3.775406 39 H 3.787131 3.891317 2.134659 3.677835 4.985583 40 H 5.163071 5.107562 3.433475 5.631372 6.486657 41 H 5.653772 5.732039 3.432499 5.421961 7.064750 42 H 5.135836 2.885250 3.971681 6.450517 5.658982 43 H 4.968226 5.524535 7.246714 5.806099 3.512022 44 H 6.536661 4.482066 5.098843 7.350343 7.022417 45 H 6.384854 6.909186 8.651816 6.950468 4.881173 46 H 4.590376 5.244125 6.256769 4.654046 3.728597 47 H 8.329749 8.756556 10.470768 8.698820 6.895258 48 H 7.068123 7.532703 8.616760 7.017764 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677972 6.870147 0.000000 19 C 1.387699 2.790991 8.039811 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824680 4.349853 6.855402 4.591496 5.043054 22 C 6.701238 7.351367 1.374866 8.053117 8.615712 23 C 2.371317 2.391792 8.694893 1.389654 1.388696 24 C 7.952164 7.850342 1.474339 9.307501 9.221413 25 C 4.972008 4.410598 7.279353 5.656811 5.155045 26 C 9.167901 9.211531 2.517488 10.536951 10.579181 27 C 8.153772 7.632892 2.490905 9.461262 9.008446 28 C 10.364849 10.207628 3.789930 11.727270 11.589181 29 C 9.476031 8.802690 3.773090 10.767123 10.168891 30 C 10.511088 10.032126 4.287209 11.839919 11.410723 31 C 11.858169 11.251378 5.718907 13.173074 12.620996 32 H 2.750484 3.871110 4.322418 3.982840 4.839319 33 H 4.150612 4.513114 3.650921 5.485967 5.770792 34 H 2.900062 4.132127 4.823947 4.176735 5.126412 35 H 4.571714 3.870858 4.128503 5.593712 5.021154 36 H 3.373480 3.036137 5.372132 4.159158 3.877708 37 H 4.551151 4.660702 4.313694 5.515863 5.606079 38 H 4.047307 2.925772 4.969514 5.108156 4.250592 39 H 3.356723 1.083086 6.671844 3.874033 2.149663 40 H 2.155551 3.873924 8.684764 1.082992 3.416323 41 H 3.846009 2.168204 8.978180 3.405497 1.083817 42 H 3.749007 4.831335 7.131292 4.441393 5.401922 43 H 7.622861 8.392991 2.219315 8.962927 9.643486 44 H 5.862607 4.970533 7.982497 6.447440 5.625544 45 H 9.291773 9.602752 2.749721 10.662295 10.943908 46 H 7.394404 6.676366 2.679861 8.657693 8.040703 47 H 11.294679 11.236332 4.664060 12.665504 12.616454 48 H 9.813407 8.882822 4.639856 11.050937 10.217092 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126498 8.897549 0.000000 24 C 7.829235 2.544865 9.850674 0.000000 25 C 2.098493 7.726480 5.711978 7.948378 0.000000 26 C 8.877239 3.035534 11.155171 1.407115 9.067950 27 C 7.977291 3.786962 9.813476 1.406565 7.738720 28 C 9.904046 4.421827 12.262283 2.431996 9.878284 29 C 9.103160 4.971236 11.050348 2.432367 8.668786 30 C 10.013331 5.234325 12.222425 2.813037 9.702550 31 C 11.233127 6.642327 13.495412 4.244750 10.769614 32 H 4.989172 4.227659 4.857722 5.705385 6.083890 33 H 3.206481 3.878622 6.150668 4.666771 3.883866 34 H 2.655749 4.670664 5.116850 6.078350 4.152483 35 H 6.452474 4.889324 5.753953 4.937972 6.579966 36 H 6.207438 5.794683 4.346018 6.429294 6.650978 37 H 7.053863 4.629769 5.959649 5.384823 7.646227 38 H 3.704291 5.724638 5.156101 5.649554 3.172738 39 H 4.723208 7.343023 3.376873 7.483324 4.339575 40 H 5.104233 8.546839 2.165152 10.016720 6.404869 41 H 5.822757 9.490291 2.146820 9.898786 5.619308 42 H 1.080737 7.009643 5.209704 8.222030 3.157343 43 H 7.687303 1.079842 9.870397 2.952232 8.541921 44 H 3.143247 8.543544 6.314251 8.509125 1.081153 45 H 9.040903 2.737801 11.398061 2.167582 9.459001 46 H 7.373245 4.053386 8.911904 2.150086 7.028954 47 H 10.757188 5.080141 13.251018 3.414197 10.791319 48 H 9.418557 5.912396 11.202674 3.414756 8.755636 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159715 8.101349 7.541880 8.419836 33 H 5.751479 4.969800 6.850377 6.206407 7.053703 34 H 7.111182 6.530283 8.327120 7.835491 8.654853 35 H 6.278459 4.732881 7.223810 5.923436 7.078358 36 H 7.726430 6.404390 8.791217 7.649942 8.764962 37 H 6.548038 5.585614 7.652540 6.843527 7.788484 38 H 6.978011 5.294840 7.828805 6.367268 7.569174 39 H 8.874037 7.086634 9.762536 8.163946 9.453041 40 H 11.187068 10.279558 12.426392 11.612938 12.629383 41 H 11.281844 9.556397 12.219904 10.639950 11.934457 42 H 9.202268 8.531711 10.309953 9.714284 10.550336 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625801 8.149163 10.322748 8.955404 10.020501 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370987 3.258465 0.000000 34 H 10.015312 2.626674 1.778357 0.000000 35 H 8.323597 3.063800 4.285349 4.772424 0.000000 36 H 10.048726 2.501089 4.735473 4.551938 1.775492 37 H 9.102893 2.479090 4.868259 4.902487 1.773788 38 H 8.734713 4.050845 2.617917 3.475168 3.509058 39 H 10.603425 4.332204 4.555523 4.593095 3.573690 40 H 13.989381 4.506364 6.160431 4.656749 6.460745 41 H 13.082452 5.818789 6.625670 6.125801 5.584093 42 H 11.816739 4.953049 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728051 5.461448 5.941630 44 H 10.988732 7.016920 4.780255 5.205038 7.180228 45 H 4.589535 6.864841 5.947565 7.128873 6.743528 46 H 4.604688 5.593554 4.493722 6.030698 3.873556 47 H 2.681454 8.978768 7.732709 9.162575 8.243642 48 H 2.681887 8.068782 6.699080 8.357947 6.136624 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013931 4.839657 0.000000 39 H 3.195153 4.736504 2.437529 0.000000 40 H 4.958309 6.157147 6.085678 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468420 7.229347 4.532605 5.381976 4.737909 43 H 6.825421 5.583464 6.725465 8.406022 9.388555 44 H 7.341778 8.396521 3.699605 4.735686 7.230599 45 H 8.036309 6.761473 7.502187 9.376744 11.223396 46 H 5.574441 4.970753 4.392828 6.073533 9.528880 47 H 9.776792 8.567535 8.855663 10.818030 13.326417 48 H 7.894984 7.254318 6.452334 8.137859 11.955045 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685652 0.000000 44 H 5.905006 4.173174 9.360454 0.000000 45 H 11.717495 9.243656 2.261384 10.099093 0.000000 46 H 8.541866 7.991205 4.803780 7.415812 4.302299 47 H 13.269021 11.115835 4.711872 11.241927 2.453860 48 H 10.584758 10.119022 6.354708 8.923293 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691303 0.0621622 0.0589692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376360843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000003 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1352 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3264 568. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000663 -0.000002917 -0.000001975 2 9 0.000000472 -0.000002330 -0.000000735 3 9 -0.000000067 0.000000560 -0.000000116 4 8 -0.000000285 0.000001290 0.000000545 5 7 -0.000000568 -0.000000901 0.000002542 6 7 0.000000294 -0.000000263 -0.000001351 7 7 -0.000000125 0.000000450 0.000003569 8 7 -0.000000513 -0.000001450 0.000005041 9 7 -0.000000303 0.000002926 -0.000000112 10 6 -0.000000039 -0.000000079 -0.000000172 11 6 0.000000282 -0.000000515 -0.000001518 12 6 -0.000000089 -0.000001452 0.000001185 13 6 -0.000000037 0.000000069 0.000000339 14 6 0.000000171 0.000000947 -0.000002438 15 6 0.000000075 -0.000000589 -0.000001288 16 6 0.000000315 -0.000000988 -0.000000329 17 6 -0.000000105 0.000001437 0.000000377 18 6 0.000000375 -0.000000793 -0.000001428 19 6 0.000000247 -0.000000936 -0.000000328 20 6 -0.000000194 0.000001654 0.000000164 21 6 -0.000000137 -0.000001793 0.000003693 22 6 0.000000455 -0.000002048 -0.000001752 23 6 -0.000000230 0.000000371 0.000000057 24 6 0.000000163 -0.000000040 -0.000001013 25 6 -0.000000524 -0.000000219 0.000004103 26 6 0.000000068 -0.000000705 -0.000001297 27 6 -0.000000059 0.000001359 -0.000000482 28 6 0.000000164 0.000000108 -0.000001087 29 6 -0.000000205 0.000002195 -0.000000423 30 6 -0.000000139 0.000001513 -0.000000579 31 6 -0.000000391 0.000002237 -0.000000153 32 1 0.000000333 -0.000001330 -0.000001838 33 1 0.000000049 -0.000001330 0.000001227 34 1 0.000000203 -0.000002313 0.000000863 35 1 0.000000032 0.000001777 -0.000002202 36 1 0.000000187 0.000001193 -0.000002565 37 1 0.000000394 0.000000579 -0.000003636 38 1 -0.000000373 0.000001288 0.000001511 39 1 -0.000000419 0.000002350 0.000000516 40 1 0.000000315 -0.000001842 -0.000000636 41 1 -0.000000399 0.000002650 0.000000471 42 1 0.000000114 -0.000002907 0.000002970 43 1 0.000000604 -0.000003057 -0.000001830 44 1 -0.000000786 0.000000888 0.000005372 45 1 0.000000463 -0.000001769 -0.000001657 46 1 -0.000000222 0.000001922 -0.000000494 47 1 0.000000202 -0.000000461 -0.000001152 48 1 -0.000000432 0.000003264 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005372 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000074 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= 7.28D-12 DEPred=-2.54D-11 R=-2.87D-01 Trust test=-2.87D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-7.74792640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.51933 0.48067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 -0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 -0.00000 0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 -0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 -0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 -0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 -0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 -0.00000 0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 -0.00000 -0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 -0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 -0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 -0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 -0.00000 -0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 -0.00000 0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 -0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 -0.00000 0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 -0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 -0.00000 0.00000 1.91817 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 -0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 -0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 -0.00000 0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 -0.00000 0.00000 2.19734 A39 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 -0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 -0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 -0.00000 0.00000 2.20814 A48 2.04650 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 -0.00000 0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 -0.00000 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2.07465 -0.00000 -0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 -0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 -0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 -0.00000 0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 -0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 -0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 -0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 -0.00000 0.00000 3.13551 D5 -2.79575 0.00000 -0.00000 -0.00000 -0.00000 -2.79575 D6 -0.71819 -0.00000 -0.00000 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D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.905014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785098 2.573012 2 9 0 -3.575942 -1.125955 1.748581 3 9 0 -7.051386 -1.125028 -1.411085 4 8 0 -0.882150 0.266443 -1.285301 5 7 0 -2.115592 2.064144 0.705500 6 7 0 1.549896 -1.023391 0.242606 7 7 0 -1.794348 2.768369 -0.415997 8 7 0 -3.442156 3.817347 0.726060 9 7 0 8.661460 1.011300 -1.651983 10 6 0 -1.571929 -0.220246 -0.149369 11 6 0 -0.893977 -1.578995 0.258528 12 6 0 -1.436426 0.809747 1.008314 13 6 0 -3.058004 -0.467618 -0.480734 14 6 0 -0.817065 -2.549933 -0.934187 15 6 0 0.478254 -1.405635 0.870542 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548266 -0.266484 -1.777161 18 6 0 2.663828 -0.995031 1.065034 19 6 0 -5.327197 -1.132323 0.191432 20 6 0 -4.886036 -0.481840 -2.108332 21 6 0 -3.098641 2.706280 1.366356 22 6 0 2.423530 -1.376949 2.363746 23 6 0 -5.753536 -0.911338 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620986 3.804830 -0.356638 26 6 0 5.141463 -0.594435 1.261489 27 6 0 4.024927 -0.131245 -0.833884 28 6 0 6.350350 -0.188758 0.714250 29 6 0 5.229254 0.276369 -1.392269 30 6 0 6.403536 0.251198 -0.620689 31 6 0 7.648666 0.670271 -1.189754 32 1 0 -1.535273 -2.019415 1.026507 33 1 0 -0.376974 1.023145 1.163579 34 1 0 -1.864327 0.423984 1.932567 35 1 0 -0.165978 -2.147804 -1.711270 36 1 0 -1.809387 -2.719930 -1.358778 37 1 0 -0.415361 -3.512140 -0.605504 38 1 0 -1.066910 1.224728 -1.353728 39 1 0 -2.850961 0.060753 -2.538579 40 1 0 -6.007417 -1.468686 0.964111 41 1 0 -5.253122 -0.322706 -3.115597 42 1 0 -3.519734 2.338870 2.291386 43 1 0 3.112713 -1.438319 3.192793 44 1 0 -2.623625 4.572575 -1.117855 45 1 0 5.124514 -0.935466 2.290778 46 1 0 3.117008 -0.112165 -1.424309 47 1 0 7.255029 -0.211778 1.311693 48 1 0 5.267184 0.615106 -2.421835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794689 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155646 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016602 4.798461 6.617038 2.801326 1.362676 8 N 7.243448 5.049721 6.482361 4.817482 2.198617 9 N 9.385264 12.879663 15.859239 9.579653 11.082015 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743185 2.978669 6.412849 2.421378 1.458244 13 C 5.064394 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686007 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043800 3.880713 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190742 5.932498 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624423 25 C 7.160300 5.445780 6.711468 4.050451 2.100844 26 C 4.724800 8.747167 12.493589 6.596299 7.748679 27 C 4.999353 8.088992 11.135775 4.943818 6.700404 28 C 6.102536 10.023945 13.601478 7.517611 8.760584 29 C 6.319481 9.453197 12.360356 6.112348 7.844969 30 C 6.795677 10.348912 13.548198 7.315953 8.810284 31 C 8.223336 11.741042 14.810929 8.540903 10.043685 32 H 2.778626 2.341793 6.096662 3.316048 4.137061 33 H 3.341910 3.897981 7.469359 2.612435 2.077573 34 H 3.490566 2.316417 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274528 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950929 3.507535 6.178952 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238467 6.766761 44 H 8.093215 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719415 12.727619 7.093161 7.995618 46 H 4.932211 7.476000 10.218723 4.019444 6.054131 47 H 6.799630 10.878260 14.591815 8.554926 9.662083 48 H 7.142311 9.930989 12.481861 6.263193 8.147719 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970443 2.262725 0.000000 9 N 7.635691 10.674215 12.650159 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626055 10.444381 1.555467 13 C 4.697323 3.474568 4.468204 11.870335 1.542534 14 C 3.052487 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967197 2.584976 17 C 5.535669 3.760229 4.791143 12.277044 2.560811 18 C 1.384932 6.019300 7.781834 6.883250 4.474004 19 C 6.878146 5.297677 5.323386 14.271504 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064830 2.209483 1.327574 12.259009 3.632192 22 C 2.321093 6.534610 8.004311 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714890 8.607161 5.409099 5.579328 25 C 6.408360 1.327067 1.358938 11.695098 4.164699 26 C 3.757856 7.888466 9.665869 4.843251 6.870239 27 C 2.842628 6.515086 8.589653 4.844805 5.639263 28 C 4.895245 8.738316 10.580274 3.518583 7.969275 29 C 4.230823 7.516259 9.603083 3.519604 6.931632 30 C 5.091923 8.578074 10.557879 2.596063 8.003278 31 C 6.489617 9.704186 11.686777 1.164350 9.321738 32 H 3.335391 5.007076 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170651 9.466827 2.167435 34 H 4.075265 3.319155 3.931936 11.134906 2.198860 35 H 2.833047 5.338358 7.228897 9.375879 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282590 6.432908 8.040892 10.195357 3.518846 38 H 3.801316 1.947134 4.085216 9.735281 1.947685 39 H 5.317698 3.599024 5.011925 11.585571 2.724557 40 H 7.604725 6.132478 5.880423 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418992 3.239036 2.154567 12.872222 4.037363 43 H 3.364248 7.402624 8.756318 7.762802 5.882144 44 H 7.112242 2.106055 2.154156 11.845722 5.001516 45 H 4.120756 8.301547 9.920958 5.643160 7.162975 46 H 2.462677 5.782351 7.942782 5.661710 4.860379 47 H 5.860905 9.682841 11.445811 3.501049 8.947065 48 H 4.858204 7.650174 9.798786 3.502963 7.255025 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837469 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480237 5.950372 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672467 6.174614 5.472463 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803935 5.204380 6.558387 24 C 4.961558 5.591967 7.085297 5.364138 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730858 8.383477 6.644473 4.749359 27 C 5.242610 5.839994 7.099702 5.413409 4.136185 28 C 7.390583 7.856040 9.488038 7.724269 5.998895 29 C 6.607683 7.104828 8.370367 6.689978 5.524623 30 C 7.574717 8.026869 9.489838 7.751239 6.330706 31 C 8.951730 9.348253 10.790286 9.061105 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107560 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450514 5.658977 43 H 4.968225 5.524528 7.246709 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384858 6.909154 8.651806 6.950487 4.881175 46 H 4.590374 5.244171 6.256792 4.654016 3.728596 47 H 8.329750 8.756537 10.470764 8.698831 6.895259 48 H 7.068121 7.532741 8.616781 7.017739 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855403 4.591490 5.043049 22 C 6.701229 7.351367 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972002 4.410593 7.279360 5.656804 5.155039 26 C 9.167894 9.211533 2.517488 10.536944 10.579183 27 C 8.153781 7.632910 2.490905 9.461271 9.008463 28 C 10.364844 10.207633 3.789930 11.727266 11.589187 29 C 9.476041 8.802709 3.773090 10.767134 10.168910 30 C 10.511091 10.032138 4.287210 11.839923 11.410735 31 C 11.858174 11.251393 5.718907 13.173080 12.621010 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513113 3.650921 5.485966 5.770791 34 H 2.900062 4.132128 4.823941 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021159 36 H 3.373485 3.036140 5.372131 4.159163 3.877712 37 H 4.551152 4.660704 4.313692 5.515865 5.606081 38 H 4.047306 2.925771 4.969522 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131289 4.441385 5.401916 43 H 7.622851 8.392990 2.219315 8.962916 9.643483 44 H 5.862602 4.970527 7.982506 6.447433 5.625537 45 H 9.291758 9.602749 2.749722 10.662282 10.943905 46 H 7.394422 6.676391 2.679860 8.657709 8.040725 47 H 11.294670 11.236334 4.664060 12.665496 12.616456 48 H 9.813424 8.882847 4.639856 11.050954 10.217116 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126492 8.897543 0.000000 24 C 7.829242 2.544865 9.850678 0.000000 25 C 2.098493 7.726478 5.711971 7.948392 0.000000 26 C 8.877220 3.035533 11.155169 1.407115 9.067938 27 C 7.977332 3.786963 9.813489 1.406565 7.738773 28 C 9.904035 4.421827 12.262284 2.431996 9.878281 29 C 9.103203 4.971237 11.050363 2.432367 8.668843 30 C 10.013348 5.234326 12.222433 2.813037 9.702579 31 C 11.233148 6.642327 13.495423 4.244750 10.769647 32 H 4.989169 4.227658 4.857717 5.705385 6.083888 33 H 3.206483 3.878617 6.150667 4.666774 3.883867 34 H 2.655749 4.670652 5.116851 6.078347 4.152483 35 H 6.452474 4.889327 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346022 6.429292 6.650976 37 H 7.053862 4.629772 5.959651 5.384817 7.646226 38 H 3.704292 5.724641 5.156101 5.649566 3.172738 39 H 4.723206 7.343027 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404862 41 H 5.822753 9.490291 2.146821 9.898796 5.619302 42 H 1.080736 7.009631 5.209697 8.222033 3.157343 43 H 7.687294 1.079842 9.870390 2.952233 8.541919 44 H 3.143247 8.543545 6.314244 8.509142 1.081153 45 H 9.040860 2.737800 11.398054 2.167582 9.458963 46 H 7.373312 4.053387 8.911923 2.150086 7.029036 47 H 10.757162 5.080140 13.251015 3.414197 10.791300 48 H 9.418621 5.912397 11.202694 3.414756 8.755719 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751461 4.969830 6.850365 6.206434 7.053710 34 H 7.111161 6.530302 8.327104 7.835510 8.654856 35 H 6.278469 4.732864 7.223817 5.923420 7.078354 36 H 7.726438 6.404375 8.791222 7.649928 8.764958 37 H 6.548050 5.585585 7.652546 6.843499 7.788472 38 H 6.978010 5.294876 7.828808 6.367303 7.569193 39 H 8.874043 7.086656 9.762545 8.163970 9.453058 40 H 11.187059 10.279565 12.426386 11.612946 12.629384 41 H 11.281850 9.556415 12.219912 10.639970 11.934472 42 H 9.202245 8.531746 10.309939 9.714320 10.550349 43 H 2.925390 4.330670 4.264608 5.333170 5.312874 44 H 9.625792 8.149222 10.322749 8.955468 10.020535 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258469 0.000000 34 H 10.015317 2.626675 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102880 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050846 2.617917 3.475170 3.509058 39 H 10.603444 4.332202 4.555524 4.593097 3.573695 40 H 13.989384 4.506359 6.160430 4.656748 6.460748 41 H 13.082470 5.818784 6.625669 6.125802 5.584099 42 H 11.816756 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728047 5.461434 5.941634 44 H 10.988772 7.016918 4.780255 5.205038 7.180227 45 H 4.589535 6.864845 5.947529 7.128837 6.743549 46 H 4.604688 5.593551 4.493773 6.030735 3.873521 47 H 2.681454 8.978769 7.732686 9.162550 8.243655 48 H 2.681888 8.068779 6.699120 8.357978 6.136597 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839657 0.000000 39 H 3.195154 4.736506 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381974 4.737901 43 H 6.825422 5.583466 6.725468 8.406025 9.388541 44 H 7.341775 8.396521 3.699605 4.735682 7.230593 45 H 8.036327 6.761502 7.502173 9.376745 11.223380 46 H 5.574414 4.970704 4.392884 6.073562 9.528894 47 H 9.776803 8.567550 8.855659 10.818037 13.326406 48 H 7.894962 7.254277 6.452383 8.137889 11.955060 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685639 0.000000 44 H 5.904999 4.173174 9.360455 0.000000 45 H 11.717496 9.243609 2.261380 10.099057 0.000000 46 H 8.541889 7.991264 4.803783 7.415900 4.302299 47 H 13.269026 11.115805 4.711871 11.241911 2.453859 48 H 10.584784 10.119079 6.354711 8.923385 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691311 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376003234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1482 491. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000609 -0.000002680 -0.000001926 2 9 0.000000394 -0.000002384 -0.000000521 3 9 -0.000000044 0.000000573 -0.000000094 4 8 -0.000000238 0.000001234 0.000000525 5 7 -0.000000040 -0.000001159 0.000002556 6 7 0.000000141 -0.000000058 -0.000001213 7 7 -0.000000514 0.000000181 0.000003435 8 7 -0.000000377 -0.000001146 0.000004550 9 7 -0.000000412 0.000002904 -0.000000036 10 6 0.000000010 -0.000000060 0.000000129 11 6 0.000000230 -0.000000386 -0.000001464 12 6 0.000000012 -0.000001252 0.000001165 13 6 0.000000021 0.000000105 -0.000000000 14 6 0.000000195 0.000000887 -0.000002519 15 6 0.000000311 -0.000000895 -0.000001511 16 6 0.000000130 -0.000001041 -0.000000381 17 6 -0.000000263 0.000001422 0.000000309 18 6 0.000000249 -0.000000833 -0.000001323 19 6 0.000000139 -0.000000926 -0.000000370 20 6 -0.000000251 0.000001596 0.000000315 21 6 -0.000000155 -0.000001904 0.000003430 22 6 0.000000521 -0.000002225 -0.000001736 23 6 -0.000000026 0.000000429 -0.000000078 24 6 0.000000114 -0.000000030 -0.000001103 25 6 -0.000000632 0.000000063 0.000004627 26 6 0.000000280 -0.000000693 -0.000001270 27 6 -0.000000129 0.000001426 -0.000000625 28 6 0.000000126 0.000000043 -0.000000987 29 6 -0.000000298 0.000002180 -0.000000362 30 6 -0.000000149 0.000001486 -0.000000503 31 6 -0.000000168 0.000002313 -0.000000322 32 1 0.000000411 -0.000001323 -0.000001857 33 1 0.000000011 -0.000001318 0.000001256 34 1 0.000000217 -0.000002336 0.000000820 35 1 0.000000035 0.000001807 -0.000002194 36 1 0.000000151 0.000001207 -0.000002570 37 1 0.000000371 0.000000576 -0.000003619 38 1 -0.000000369 0.000001302 0.000001565 39 1 -0.000000381 0.000002338 0.000000579 40 1 0.000000324 -0.000001845 -0.000000618 41 1 -0.000000409 0.000002639 0.000000512 42 1 -0.000000018 -0.000002968 0.000003178 43 1 0.000000632 -0.000003033 -0.000001897 44 1 -0.000000774 0.000000824 0.000005410 45 1 0.000000441 -0.000001812 -0.000001635 46 1 -0.000000193 0.000001942 -0.000000456 47 1 0.000000203 -0.000000473 -0.000001173 48 1 -0.000000436 0.000003307 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005410 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000025 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= -3.64D-12 DEPred=-1.91D-11 R= 1.91D-01 Trust test= 1.91D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.00348416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 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0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.078207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785100 2.573020 2 9 0 -3.575948 -1.125945 1.748585 3 9 0 -7.051385 -1.125030 -1.411088 4 8 0 -0.882147 0.266430 -1.285300 5 7 0 -2.115587 2.064145 0.705488 6 7 0 1.549894 -1.023393 0.242612 7 7 0 -1.794339 2.768362 -0.416013 8 7 0 -3.442143 3.817355 0.726038 9 7 0 8.661448 1.011325 -1.651983 10 6 0 -1.571929 -0.220250 -0.149366 11 6 0 -0.893979 -1.578999 0.258539 12 6 0 -1.436425 0.809749 1.008311 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817069 -2.549944 -0.934171 15 6 0 0.478253 -1.405638 0.870550 16 6 0 -3.986882 -0.904009 0.469165 17 6 0 -3.548263 -0.266495 -1.777162 18 6 0 2.663828 -0.995034 1.065038 19 6 0 -5.327199 -1.132319 0.191433 20 6 0 -4.886032 -0.481850 -2.108334 21 6 0 -3.098634 2.706289 1.366339 22 6 0 2.423532 -1.376952 2.363750 23 6 0 -5.753534 -0.911341 -1.112616 24 6 0 3.958283 -0.571921 0.500205 25 6 0 -2.620972 3.804828 -0.356659 26 6 0 5.141472 -0.594484 1.261472 27 6 0 4.024911 -0.131192 -0.833865 28 6 0 6.350356 -0.188801 0.714233 29 6 0 5.229236 0.276429 -1.392251 30 6 0 6.403529 0.251211 -0.620688 31 6 0 7.648656 0.670290 -1.189753 32 1 0 -1.535275 -2.019413 1.026521 33 1 0 -0.376973 1.023145 1.163578 34 1 0 -1.864329 0.423991 1.932565 35 1 0 -0.165981 -2.147820 -1.711255 36 1 0 -1.809392 -2.719941 -1.358760 37 1 0 -0.415367 -3.512150 -0.605482 38 1 0 -1.066904 1.224716 -1.353733 39 1 0 -2.850956 0.060736 -2.538580 40 1 0 -6.007421 -1.468676 0.964112 41 1 0 -5.253117 -0.322721 -3.115601 42 1 0 -3.519730 2.338886 2.291371 43 1 0 3.112717 -1.438319 3.192796 44 1 0 -2.623607 4.572570 -1.117881 45 1 0 5.124532 -0.935561 2.290746 46 1 0 3.116984 -0.112075 -1.424276 47 1 0 7.255044 -0.211859 1.311662 48 1 0 5.267157 0.615208 -2.421803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463832 0.000000 3 F 8.794696 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155655 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343475 8.759398 3.148489 4.814862 7 N 6.016608 4.798463 6.617039 2.801325 1.362676 8 N 7.243458 5.049725 6.482368 4.817482 2.198617 9 N 9.385264 12.879661 15.859230 9.579642 11.081995 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743193 2.978670 6.412849 2.421378 1.458244 13 C 5.064399 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103214 6.412840 2.838924 5.066009 15 C 1.767061 4.157609 7.872742 3.048637 4.335279 16 C 5.267604 1.361999 3.602135 3.753326 3.516750 17 C 6.308920 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278469 10.026637 4.437265 5.686006 19 C 6.570217 2.343426 2.353921 4.888326 4.560272 20 C 7.450219 4.123955 2.364018 4.155527 4.698409 21 C 6.043811 3.880716 6.165821 4.230475 1.347388 22 C 1.724365 6.036157 10.202300 5.190741 5.932503 23 C 7.535933 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657025 11.188019 5.226913 6.624416 25 C 7.160307 5.445784 6.711474 4.050451 2.100845 26 C 4.724800 8.747179 12.493591 6.596302 7.748699 27 C 4.999352 8.088983 11.135764 4.943796 6.700361 28 C 6.102536 10.023953 13.601477 7.517611 8.760596 29 C 6.319480 9.453188 12.360344 6.112327 7.844926 30 C 6.795676 10.348912 13.548191 7.315943 8.810268 31 C 8.223335 11.741040 14.810921 8.540892 10.043666 32 H 2.778626 2.341796 6.096665 3.316048 4.137061 33 H 3.341916 3.897982 7.469360 2.612436 2.077573 34 H 3.490577 2.316418 6.362785 3.368110 2.063723 35 H 4.398455 4.964131 6.967423 2.554004 5.232807 36 H 4.789699 3.913712 5.479505 3.127874 5.219422 37 H 3.803957 4.607046 7.098174 3.867519 5.975321 38 H 5.274530 4.630905 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507869 2.342910 3.883091 40 H 6.964491 2.577775 2.617161 5.859939 5.262517 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950941 3.507539 6.178956 4.903519 2.135913 43 H 2.456338 6.849931 11.162565 6.238466 6.766766 44 H 8.093221 6.449546 7.221760 4.647962 3.142443 45 H 4.454132 8.719435 12.727625 7.093172 7.995663 46 H 4.932210 7.475983 10.218707 4.019406 6.054059 47 H 6.799630 10.878273 14.591818 8.554931 9.662110 48 H 7.142310 9.930974 12.481844 6.263163 8.147655 6 7 8 9 10 6 N 0.000000 7 N 5.098538 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674189 12.650128 0.000000 10 C 3.247224 3.008716 4.535007 10.416172 0.000000 11 C 2.506285 4.490570 5.986011 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444369 1.555466 13 C 4.697321 3.474569 4.468208 11.870327 1.542534 14 C 3.052490 5.432120 7.084476 10.150872 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759622 12.967191 2.584977 17 C 5.535665 3.760230 4.791148 12.277033 2.560811 18 C 1.384932 6.019295 7.781831 6.883250 4.474002 19 C 6.878146 5.297679 5.323392 14.271498 3.879442 20 C 6.873235 4.794413 5.348050 13.637158 3.858662 21 C 6.064825 2.209483 1.327574 12.258985 3.632193 22 C 2.321093 6.534612 8.004316 7.793688 4.859776 23 C 7.428948 5.449835 5.575279 14.552639 4.346410 24 C 2.463842 6.714880 8.607151 5.409098 5.579324 25 C 6.408352 1.327067 1.358937 11.695065 4.164700 26 C 3.757854 7.888483 9.665892 4.843251 6.870245 27 C 2.842629 6.515036 8.589600 4.844805 5.639246 28 C 4.895244 8.738326 10.580287 3.518583 7.969278 29 C 4.230824 7.516208 9.603027 3.519604 6.931616 30 C 5.091923 8.578053 10.557856 2.596063 8.003271 31 C 6.489617 9.704161 11.686749 1.164350 9.321730 32 H 3.335391 5.007076 6.147707 10.969637 2.149661 33 H 2.957923 2.747694 4.170650 9.466815 2.167435 34 H 4.075264 3.319156 3.931936 11.134897 2.198860 35 H 2.833049 5.338357 7.228897 9.375886 2.851616 36 H 4.089923 5.568705 7.053262 11.119659 2.787020 37 H 3.282594 6.432907 8.040893 10.195370 3.518846 38 H 3.801308 1.947132 4.085215 9.735263 1.947685 39 H 5.317692 3.599023 5.011928 11.585557 2.724556 40 H 7.604726 6.132479 5.880430 15.105300 4.740464 41 H 7.619021 5.367095 5.931108 14.054785 4.728656 42 H 6.418989 3.239036 2.154567 12.872202 4.037364 43 H 3.364248 7.402626 8.756323 7.762800 5.882146 44 H 7.112232 2.106055 2.154156 11.845683 5.001517 45 H 4.120753 8.301589 9.921011 5.643160 7.162989 46 H 2.462679 5.782267 7.942696 5.661711 4.860350 47 H 5.860903 9.682867 11.445843 3.501049 8.947073 48 H 4.858206 7.650098 9.798702 3.502963 7.255002 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851425 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638766 6.242210 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591963 7.085293 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196919 6.730875 8.383481 6.644463 4.749358 27 C 5.242612 5.839964 7.099688 5.413428 4.136186 28 C 7.390582 7.856051 9.488040 7.724262 5.998894 29 C 6.607684 7.104798 8.370353 6.689995 5.524623 30 C 7.574717 8.026860 9.489831 7.751244 6.330706 31 C 8.951730 9.348242 10.790278 9.061111 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985584 40 H 5.163070 5.107561 3.433475 5.631374 6.486655 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971679 6.450516 5.658980 43 H 4.968226 5.524534 7.246713 5.806099 3.512022 44 H 6.536661 4.482065 5.098842 7.350342 7.022418 45 H 6.384854 6.909190 8.651817 6.950464 4.881172 46 H 4.590376 5.244118 6.256768 4.654050 3.728597 47 H 8.329748 8.756559 10.470770 8.698817 6.895258 48 H 7.068124 7.532697 8.616760 7.017766 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349851 6.855402 4.591494 5.043053 22 C 6.701235 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850345 1.474339 9.307500 9.221415 25 C 4.972006 4.410597 7.279355 5.656809 5.155044 26 C 9.167901 9.211534 2.517488 10.536950 10.579183 27 C 8.153770 7.632895 2.490905 9.461261 9.008449 28 C 10.364848 10.207632 3.789930 11.727269 11.589184 29 C 9.476030 8.802693 3.773090 10.767123 10.168895 30 C 10.511087 10.032129 4.287209 11.839919 11.410726 31 C 11.858169 11.251382 5.718907 13.173074 12.621000 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650920 5.485967 5.770792 34 H 2.900062 4.132127 4.823944 4.176735 5.126412 35 H 4.571715 3.870860 4.128504 5.593714 5.021156 36 H 3.373483 3.036138 5.372131 4.159160 3.877709 37 H 4.551152 4.660702 4.313693 5.515865 5.606079 38 H 4.047307 2.925772 4.969517 5.108156 4.250592 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749004 4.831333 7.131290 4.441390 5.401920 43 H 7.622858 8.392991 2.219315 8.962923 9.643485 44 H 5.862605 4.970531 7.982500 6.447438 5.625542 45 H 9.291772 9.602755 2.749721 10.662294 10.943910 46 H 7.394403 6.676368 2.679861 8.657692 8.040705 47 H 11.294679 11.236336 4.664059 12.665504 12.616457 48 H 9.813407 8.882825 4.639856 11.050938 10.217096 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829235 2.544865 9.850675 0.000000 25 C 2.098493 7.726481 5.711976 7.948380 0.000000 26 C 8.877243 3.035534 11.155172 1.407115 9.067957 27 C 7.977286 3.786962 9.813477 1.406565 7.738718 28 C 9.904050 4.421827 12.262284 2.431996 9.878290 29 C 9.103156 4.971236 11.050350 2.432367 8.668785 30 C 10.013331 5.234325 12.222427 2.813037 9.702553 31 C 11.233127 6.642327 13.495415 4.244750 10.769617 32 H 4.989171 4.227658 4.857720 5.705385 6.083890 33 H 3.206482 3.878622 6.150667 4.666770 3.883867 34 H 2.655749 4.670661 5.116851 6.078347 4.152483 35 H 6.452474 4.889324 5.753955 4.937973 6.579965 36 H 6.207439 5.794683 4.346020 6.429293 6.650977 37 H 7.053863 4.629769 5.959650 5.384822 7.646226 38 H 3.704291 5.724640 5.156101 5.649557 3.172738 39 H 4.723208 7.343025 3.376873 7.483328 4.339574 40 H 5.104230 8.546834 2.165152 10.016718 6.404867 41 H 5.822756 9.490291 2.146821 9.898789 5.619307 42 H 1.080737 7.009641 5.209701 8.222029 3.157343 43 H 7.687301 1.079842 9.870395 2.952232 8.541921 44 H 3.143247 8.543546 6.314249 8.509128 1.081153 45 H 9.040911 2.737801 11.398061 2.167582 9.459011 46 H 7.373236 4.053386 8.911905 2.150086 7.028946 47 H 10.757194 5.080141 13.251019 3.414197 10.791328 48 H 9.418550 5.912396 11.202676 3.414756 8.755631 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751481 4.969794 6.850378 6.206401 7.053700 34 H 7.111181 6.530277 8.327118 7.835486 8.654850 35 H 6.278457 4.732884 7.223809 5.923438 7.078358 36 H 7.726428 6.404392 8.791215 7.649944 8.764962 37 H 6.548034 5.585616 7.652536 6.843528 7.788482 38 H 6.978017 5.294840 7.828810 6.367269 7.569177 39 H 8.874041 7.086638 9.762541 8.163951 9.453046 40 H 11.187066 10.279557 12.426391 11.612937 12.629382 41 H 11.281848 9.556401 12.219908 10.639955 11.934462 42 H 9.202270 8.531706 10.309955 9.714279 10.550335 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625810 8.149162 10.322757 8.955403 10.020506 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370985 3.258467 0.000000 34 H 10.015309 2.626674 1.778357 0.000000 35 H 8.323597 3.063800 4.285347 4.772424 0.000000 36 H 10.048726 2.501089 4.735473 4.551940 1.775492 37 H 9.102892 2.479090 4.868258 4.902487 1.773788 38 H 8.734716 4.050845 2.617917 3.475169 3.509058 39 H 10.603430 4.332203 4.555524 4.593096 3.573692 40 H 13.989380 4.506362 6.160431 4.656748 6.460747 41 H 13.082458 5.818787 6.625670 6.125801 5.584095 42 H 11.816738 4.953048 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728050 5.461443 5.941631 44 H 10.988737 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864841 5.947570 7.128875 6.743525 46 H 4.604688 5.593555 4.493712 6.030691 3.873561 47 H 2.681454 8.978767 7.732712 9.162575 8.243639 48 H 2.681888 8.068782 6.699072 8.357941 6.136627 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958312 6.157149 6.085678 4.956938 0.000000 41 H 4.548889 6.314822 4.798241 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381975 4.737905 43 H 6.825421 5.583464 6.725467 8.406023 9.388550 44 H 7.341777 8.396521 3.699605 4.735685 7.230597 45 H 8.036306 6.761466 7.502194 9.376748 11.223393 46 H 5.574445 4.970758 4.392824 6.073536 9.528879 47 H 9.776790 8.567529 8.855670 10.818036 13.326416 48 H 7.894987 7.254322 6.452333 8.137863 11.955045 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685649 0.000000 44 H 5.905004 4.173174 9.360455 0.000000 45 H 11.717498 9.243662 2.261385 10.099104 0.000000 46 H 8.541869 7.991197 4.803780 7.415805 4.302299 47 H 13.269025 11.115839 4.711872 11.241938 2.453860 48 H 10.584763 10.119015 6.354708 8.923288 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691305 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377351776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2437 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000619 -0.000002818 -0.000001946 2 9 0.000000428 -0.000002347 -0.000000692 3 9 -0.000000058 0.000000567 -0.000000109 4 8 -0.000000244 0.000001259 0.000000535 5 7 -0.000000402 -0.000001002 0.000002637 6 7 0.000000260 -0.000000171 -0.000001258 7 7 -0.000000238 0.000000353 0.000003411 8 7 -0.000000410 -0.000001407 0.000004847 9 7 -0.000000434 0.000002890 -0.000000040 10 6 -0.000000021 -0.000000082 -0.000000066 11 6 0.000000255 -0.000000472 -0.000001476 12 6 -0.000000023 -0.000001409 0.000001189 13 6 -0.000000034 0.000000079 0.000000212 14 6 0.000000175 0.000000913 -0.000002465 15 6 0.000000177 -0.000000721 -0.000001391 16 6 0.000000246 -0.000001023 -0.000000297 17 6 -0.000000151 0.000001437 0.000000347 18 6 0.000000335 -0.000000788 -0.000001431 19 6 0.000000230 -0.000000929 -0.000000334 20 6 -0.000000219 0.000001636 0.000000207 21 6 -0.000000192 -0.000001780 0.000003576 22 6 0.000000503 -0.000002116 -0.000001775 23 6 -0.000000173 0.000000383 0.000000014 24 6 0.000000158 -0.000000039 -0.000001034 25 6 -0.000000617 -0.000000052 0.000004363 26 6 0.000000047 -0.000000707 -0.000001309 27 6 -0.000000116 0.000001351 -0.000000463 28 6 0.000000120 0.000000022 -0.000000858 29 6 -0.000000417 0.000002178 -0.000000495 30 6 -0.000000242 0.000001466 -0.000000508 31 6 0.000000065 0.000002390 -0.000000390 32 1 0.000000370 -0.000001318 -0.000001854 33 1 0.000000047 -0.000001320 0.000001237 34 1 0.000000206 -0.000002319 0.000000841 35 1 0.000000037 0.000001793 -0.000002204 36 1 0.000000171 0.000001199 -0.000002570 37 1 0.000000382 0.000000582 -0.000003632 38 1 -0.000000382 0.000001304 0.000001539 39 1 -0.000000402 0.000002351 0.000000537 40 1 0.000000316 -0.000001845 -0.000000633 41 1 -0.000000406 0.000002650 0.000000482 42 1 0.000000078 -0.000002929 0.000003027 43 1 0.000000616 -0.000003052 -0.000001849 44 1 -0.000000774 0.000000850 0.000005390 45 1 0.000000465 -0.000001756 -0.000001652 46 1 -0.000000191 0.000001914 -0.000000490 47 1 0.000000244 -0.000000435 -0.000001155 48 1 -0.000000401 0.000003273 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005390 RMS 0.000001478 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 0.000000057 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= -5.91D-12 DEPred=-7.08D-12 R= 8.35D-01 Trust test= 8.35D-01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.48762616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 -0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 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-0.98966 D11 1.10063 -0.00000 0.00000 -0.00000 -0.00000 1.10063 D12 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D13 2.12956 -0.00000 0.00000 -0.00001 -0.00001 2.12955 D14 -2.06334 0.00000 0.00000 -0.00001 -0.00001 -2.06335 D15 -0.00690 -0.00000 0.00000 -0.00001 -0.00001 -0.00691 D16 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00299 D17 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D18 -3.12415 0.00000 0.00000 0.00001 0.00001 -3.12414 D19 0.02356 0.00000 0.00000 0.00001 0.00001 0.02357 D20 -0.00768 -0.00000 0.00000 -0.00001 -0.00001 -0.00769 D21 -3.11203 -0.00000 0.00000 -0.00000 -0.00000 -3.11204 D22 0.00500 0.00000 0.00000 0.00000 0.00000 0.00501 D23 -3.13435 0.00000 0.00000 -0.00000 -0.00000 -3.13435 D24 0.00611 0.00000 0.00000 0.00000 0.00000 0.00611 D25 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D26 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92237 0.00000 0.00000 0.00001 0.00001 -0.92236 D31 1.25290 0.00000 0.00000 0.00001 0.00001 1.25291 D32 -2.98311 -0.00000 0.00000 0.00001 0.00001 -2.98310 D33 -2.99005 -0.00000 0.00000 0.00001 0.00001 -2.99005 D34 -0.81478 0.00000 0.00000 0.00001 0.00001 -0.81477 D35 1.23239 -0.00000 0.00000 0.00001 0.00001 1.23240 D36 1.17194 0.00000 0.00000 0.00001 0.00001 1.17194 D37 -2.93598 0.00000 0.00000 0.00001 0.00001 -2.93597 D38 -0.88880 0.00000 0.00000 0.00001 0.00001 -0.88880 D39 1.14987 0.00000 0.00000 0.00000 0.00000 1.14987 D40 -0.93643 -0.00000 0.00000 0.00000 0.00000 -0.93642 D41 -3.03654 0.00000 0.00000 0.00000 0.00000 -3.03653 D42 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08645 D43 1.11043 0.00000 0.00000 0.00000 0.00000 1.11044 D44 -0.98968 0.00000 0.00000 0.00000 0.00000 -0.98967 D45 -0.97639 0.00000 0.00000 0.00000 0.00000 -0.97639 D46 -3.06268 -0.00000 0.00000 0.00000 0.00000 -3.06268 D47 1.12039 -0.00000 0.00000 0.00000 0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12609 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 -0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96328 -0.00000 0.00000 -0.00001 -0.00001 1.96326 D64 -1.21807 -0.00000 0.00000 -0.00002 -0.00002 -1.21809 D65 -2.13020 -0.00000 0.00000 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-0.00000 3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D87 3.13922 0.00000 0.00000 0.00001 0.00001 3.13922 D88 0.00051 -0.00000 0.00000 -0.00001 -0.00001 0.00050 D89 -3.07695 -0.00000 0.00000 -0.00009 -0.00009 -3.07704 D90 0.06530 -0.00000 0.00000 -0.00009 -0.00009 0.06520 D91 0.06718 -0.00000 0.00000 -0.00010 -0.00010 0.06709 D92 -3.07376 -0.00000 0.00000 -0.00010 -0.00010 -3.07385 D93 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 -0.00001 -0.00001 -3.13828 D102 0.00816 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00001 -0.00001 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14140 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 0.00000 0.00000 0.00001 0.00001 3.13532 D112 -0.00392 0.00000 0.00000 0.00001 0.00001 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.313929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785100 2.573001 2 9 0 -3.575934 -1.125965 1.748577 3 9 0 -7.051389 -1.125025 -1.411077 4 8 0 -0.882155 0.266455 -1.285304 5 7 0 -2.115594 2.064142 0.705511 6 7 0 1.549899 -1.023392 0.242598 7 7 0 -1.794354 2.768376 -0.415981 8 7 0 -3.442167 3.817339 0.726083 9 7 0 8.661472 1.011278 -1.651980 10 6 0 -1.571930 -0.220241 -0.149373 11 6 0 -0.893975 -1.578993 0.258514 12 6 0 -1.436424 0.809745 1.008315 13 6 0 -3.058005 -0.467613 -0.480735 14 6 0 -0.817060 -2.549922 -0.934208 15 6 0 0.478254 -1.405634 0.870531 16 6 0 -3.986877 -0.904015 0.469161 17 6 0 -3.548272 -0.266472 -1.777159 18 6 0 2.663828 -0.995030 1.065030 19 6 0 -5.327195 -1.132327 0.191435 20 6 0 -4.886043 -0.481828 -2.108327 21 6 0 -3.098645 2.706270 1.366372 22 6 0 2.423526 -1.376947 2.363741 23 6 0 -5.753538 -0.911335 -1.112609 24 6 0 3.958287 -0.571922 0.500202 25 6 0 -2.620998 3.804831 -0.356616 26 6 0 5.141453 -0.594379 1.261508 27 6 0 4.024944 -0.131305 -0.833904 28 6 0 6.350342 -0.188708 0.714271 29 6 0 5.229273 0.276303 -1.392288 30 6 0 6.403544 0.251187 -0.620687 31 6 0 7.648676 0.670254 -1.189751 32 1 0 -1.535271 -2.019420 1.026489 33 1 0 -0.376972 1.023143 1.163578 34 1 0 -1.864321 0.423976 1.932569 35 1 0 -0.165974 -2.147785 -1.711288 36 1 0 -1.809381 -2.719919 -1.358800 37 1 0 -0.415353 -3.512130 -0.605532 38 1 0 -1.066918 1.224740 -1.353727 39 1 0 -2.850971 0.060771 -2.538578 40 1 0 -6.007411 -1.468696 0.964114 41 1 0 -5.253133 -0.322688 -3.115590 42 1 0 -3.519735 2.338852 2.291401 43 1 0 3.112706 -1.438322 3.192790 44 1 0 -2.623642 4.572581 -1.117829 45 1 0 5.124492 -0.935357 2.290815 46 1 0 3.117034 -0.112268 -1.424345 47 1 0 7.255011 -0.211684 1.311731 48 1 0 5.267215 0.614993 -2.421870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463807 0.000000 3 F 8.794681 4.697042 0.000000 4 O 4.668648 4.289489 6.325464 0.000000 5 N 5.155637 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343469 8.759402 3.148503 4.814872 7 N 6.016596 4.798461 6.617040 2.801328 1.362676 8 N 7.243439 5.049717 6.482353 4.817481 2.198617 9 N 9.385266 12.879663 15.859251 9.579667 11.082033 10 C 3.912031 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101358 6.395887 2.406074 3.868410 12 C 3.743177 2.978668 6.412849 2.421378 1.458244 13 C 5.064388 2.381493 4.152692 2.433210 2.950441 14 C 3.921305 4.103215 6.412846 2.838923 5.066010 15 C 1.767061 4.157598 7.872738 3.048642 4.335277 16 C 5.267586 1.361999 3.602135 3.753325 3.516748 17 C 6.308913 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278456 10.026637 4.437274 5.686006 19 C 6.570199 2.343426 2.353921 4.888326 4.560270 20 C 7.450209 4.123954 2.364019 4.155528 4.698408 21 C 6.043789 3.880710 6.165812 4.230475 1.347388 22 C 1.724365 6.036136 10.202291 5.190744 5.932489 23 C 7.535919 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657016 11.188024 5.226929 6.624426 25 C 7.160294 5.445778 6.711463 4.050451 2.100844 26 C 4.724799 8.747151 12.493586 6.596297 7.748651 27 C 4.999353 8.088999 11.135788 4.943844 6.700448 28 C 6.102536 10.023932 13.601478 7.517612 8.760565 29 C 6.319482 9.453204 12.360370 6.112372 7.845012 30 C 6.795677 10.348910 13.548206 7.315965 8.810296 31 C 8.223337 11.741041 14.810940 8.540917 10.043700 32 H 2.778626 2.341789 6.096657 3.316047 4.137062 33 H 3.341905 3.897980 7.469359 2.612434 2.077573 34 H 3.490552 2.316418 6.362787 3.368111 2.063723 35 H 4.398463 4.964132 6.967432 2.554003 5.232807 36 H 4.789703 3.913718 5.479513 3.127871 5.219424 37 H 3.803968 4.607047 7.098180 3.867518 5.975321 38 H 5.274527 4.630903 6.429509 0.978330 2.458614 39 H 6.525631 4.507063 4.507869 2.342913 3.883091 40 H 6.964469 2.577776 2.617161 5.859939 5.262514 41 H 8.406658 5.207530 2.604388 4.775195 5.490166 42 H 5.950915 3.507531 6.178946 4.903518 2.135913 43 H 2.456336 6.849907 11.162552 6.238469 6.766752 44 H 8.093210 6.449541 7.221749 4.647962 3.142443 45 H 4.454132 8.719390 12.727610 7.093150 7.995563 46 H 4.932212 7.476018 10.218742 4.019487 6.054209 47 H 6.799630 10.878241 14.591812 8.554921 9.662046 48 H 7.142312 9.931005 12.481882 6.263227 8.147786 6 7 8 9 10 6 N 0.000000 7 N 5.098554 0.000000 8 N 6.970448 2.262725 0.000000 9 N 7.635691 10.674239 12.650188 0.000000 10 C 3.247231 3.008718 4.535004 10.416189 0.000000 11 C 2.506286 4.490572 5.986009 10.082960 1.572324 12 C 3.586759 2.448054 3.626055 10.444391 1.555467 13 C 4.697326 3.474570 4.468199 11.870344 1.542534 14 C 3.052485 5.432122 7.084473 10.150858 2.571615 15 C 1.299551 4.923639 6.532229 8.897730 2.578491 16 C 5.542695 4.367733 4.759611 12.967202 2.584976 17 C 5.535675 3.760231 4.791136 12.277059 2.560811 18 C 1.384932 6.019302 7.781835 6.883251 4.474005 19 C 6.878146 5.297679 5.323379 14.271511 3.879441 20 C 6.873244 4.794414 5.348036 13.637184 3.858661 21 C 6.064833 2.209483 1.327574 12.259030 3.632191 22 C 2.321093 6.534605 8.004304 7.793691 4.859772 23 C 7.428953 5.449835 5.575265 14.552659 4.346410 24 C 2.463842 6.714898 8.607169 5.409100 5.579331 25 C 6.408368 1.327067 1.358938 11.695129 4.164697 26 C 3.757857 7.888441 9.665840 4.843252 6.870231 27 C 2.842626 6.515139 8.589709 4.844806 5.639281 28 C 4.895246 8.738300 10.580255 3.518584 7.969271 29 C 4.230822 7.516311 9.603141 3.519605 6.931650 30 C 5.091923 8.578092 10.557900 2.596064 8.003285 31 C 6.489618 9.704207 11.686803 1.164350 9.321746 32 H 3.335391 5.007078 6.147702 10.969636 2.149660 33 H 2.957928 2.747692 4.170653 9.466836 2.167434 34 H 4.075263 3.319155 3.931936 11.134910 2.198861 35 H 2.833046 5.338359 7.228895 9.375874 2.851616 36 H 4.089920 5.568709 7.053259 11.119648 2.787021 37 H 3.282584 6.432909 8.040890 10.195344 3.518847 38 H 3.801325 1.947137 4.085216 9.735301 1.947685 39 H 5.317707 3.599026 5.011919 11.585589 2.724558 40 H 7.604723 6.132479 5.880416 15.105309 4.740462 41 H 7.619032 5.367096 5.931093 14.054816 4.728656 42 H 6.418993 3.239035 2.154567 12.872239 4.037361 43 H 3.364248 7.402619 8.756310 7.762805 5.882142 44 H 7.112251 2.106055 2.154156 11.845759 5.001515 45 H 4.120759 8.301494 9.920895 5.643160 7.162959 46 H 2.462673 5.782442 7.942875 5.661711 4.860411 47 H 5.860906 9.682806 11.445769 3.501050 8.947055 48 H 4.858203 7.650255 9.798876 3.502963 7.255051 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172697 3.119691 1.398411 3.837472 4.511110 17 C 3.593323 3.657460 1.400549 3.658446 4.951855 18 C 3.694516 4.480234 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859831 5.851419 20 C 4.768890 4.825089 2.447648 4.712980 6.205054 21 C 4.944835 2.547153 3.672464 6.174613 5.472460 22 C 3.934287 4.638751 6.242203 4.770088 2.452464 23 C 5.093240 5.108611 2.803936 5.204384 6.558385 24 C 4.961558 5.591967 7.085299 5.364137 3.597618 25 C 5.687404 3.498113 4.296529 6.631040 6.185484 26 C 6.196923 6.730835 8.383471 6.644486 4.749360 27 C 5.242609 5.840025 7.099718 5.413388 4.136185 28 C 7.390585 7.856023 9.488036 7.724278 5.998896 29 C 6.607681 7.104856 8.370383 6.689958 5.524622 30 C 7.574717 8.026876 9.489845 7.751234 6.330707 31 C 8.951730 9.348262 10.790295 9.061100 7.743967 32 H 1.093170 2.830950 2.645476 2.154435 2.110767 33 H 2.803132 1.091826 3.480525 4.166675 2.591573 34 H 2.784944 1.089108 2.836168 4.261365 3.156430 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722979 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787134 3.891319 2.134660 3.677841 4.985590 40 H 5.163067 5.107560 3.433475 5.631378 6.486647 41 H 5.653771 5.732038 3.432499 5.421968 7.064752 42 H 5.135831 2.885249 3.971672 6.450513 5.658972 43 H 4.968225 5.524520 7.246704 5.806103 3.512021 44 H 6.536661 4.482065 5.098835 7.350340 7.022421 45 H 6.384862 6.909110 8.651793 6.950513 4.881177 46 H 4.590370 5.244228 6.256818 4.653976 3.728594 47 H 8.329753 8.756508 10.470756 8.698847 6.895260 48 H 7.068119 7.532787 8.616805 7.017708 6.152803 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677965 6.870154 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205737 2.430363 0.000000 21 C 3.824670 4.349845 6.855401 4.591485 5.043044 22 C 6.701221 7.351366 1.374866 8.053100 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850357 1.474339 9.307500 9.221427 25 C 4.971998 4.410588 7.279363 5.656800 5.155033 26 C 9.167884 9.211533 2.517488 10.536936 10.579183 27 C 8.153793 7.632929 2.490904 9.461282 9.008480 28 C 10.364837 10.207636 3.789931 11.727261 11.589190 29 C 9.476053 8.802729 3.773090 10.767146 10.168928 30 C 10.511094 10.032150 4.287210 11.839927 11.410747 31 C 11.858179 11.251407 5.718908 13.173086 12.621024 32 H 2.750475 3.871103 4.322418 3.982830 4.839310 33 H 4.150611 4.513113 3.650918 5.485965 5.770790 34 H 2.900063 4.132129 4.823933 4.176736 5.126414 35 H 4.571720 3.870868 4.128506 5.593720 5.021165 36 H 3.373491 3.036144 5.372132 4.159169 3.877716 37 H 4.551155 4.660707 4.313690 5.515869 5.606085 38 H 4.047305 2.925769 4.969529 5.108155 4.250590 39 H 3.356723 1.083086 6.671860 3.874033 2.149662 40 H 2.155551 3.873924 8.684753 1.082992 3.416323 41 H 3.846009 2.168203 8.978190 3.405497 1.083817 42 H 3.748995 4.831326 7.131284 4.441379 5.401911 43 H 7.622841 8.392988 2.219316 8.962906 9.643479 44 H 5.862598 4.970522 7.982512 6.447429 5.625531 45 H 9.291741 9.602742 2.749723 10.662267 10.943900 46 H 7.394443 6.676418 2.679860 8.657728 8.040749 47 H 11.294658 11.236333 4.664060 12.665486 12.616456 48 H 9.813443 8.882874 4.639856 11.050973 10.217141 21 22 23 24 25 21 C 0.000000 22 C 6.939868 0.000000 23 C 5.126487 8.897538 0.000000 24 C 7.829245 2.544865 9.850681 0.000000 25 C 2.098493 7.726473 5.711966 7.948403 0.000000 26 C 8.877189 3.035532 11.155166 1.407115 9.067912 27 C 7.977378 3.786964 9.813503 1.406565 7.738832 28 C 9.904014 4.421827 12.262284 2.431996 9.878264 29 C 9.103250 4.971238 11.050378 2.432367 8.668904 30 C 10.013362 5.234326 12.222442 2.813037 9.702602 31 C 11.233167 6.642329 13.495433 4.244751 10.769675 32 H 4.989168 4.227658 4.857712 5.705385 6.083887 33 H 3.206485 3.878610 6.150666 4.666773 3.883868 34 H 2.655749 4.670638 5.116852 6.078343 4.152483 35 H 6.452472 4.889331 5.753964 4.937972 6.579964 36 H 6.207438 5.794686 4.346028 6.429291 6.650975 37 H 7.053861 4.629775 5.959655 5.384812 7.646225 38 H 3.704293 5.724643 5.156100 5.649577 3.172739 39 H 4.723203 7.343030 3.376873 7.483347 4.339566 40 H 5.104221 8.546816 2.165152 10.016714 6.404858 41 H 5.822747 9.490290 2.146821 9.898804 5.619296 42 H 1.080736 7.009618 5.209691 8.222033 3.157344 43 H 7.687283 1.079842 9.870383 2.952234 8.541914 44 H 3.143247 8.543542 6.314239 8.509155 1.081153 45 H 9.040797 2.737798 11.398044 2.167582 9.458906 46 H 7.373393 4.053389 8.911944 2.150086 7.029134 47 H 10.757120 5.080139 13.251011 3.414197 10.791262 48 H 9.418696 5.912399 11.202716 3.414756 8.755813 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831151 6.159710 8.101351 7.541876 8.419835 33 H 5.751433 4.969864 6.850344 6.206465 7.053716 34 H 7.111134 6.530325 8.327083 7.835532 8.654857 35 H 6.278484 4.732841 7.223829 5.923400 7.078350 36 H 7.726450 6.404357 8.791231 7.649910 8.764954 37 H 6.548068 5.585550 7.652558 6.843465 7.788461 38 H 6.978002 5.294915 7.828805 6.367342 7.569210 39 H 8.874047 7.086679 9.762553 8.163993 9.453074 40 H 11.187048 10.279573 12.426378 11.612955 12.629386 41 H 11.281853 9.556433 12.219919 10.639990 11.934487 42 H 9.202212 8.531787 10.309914 9.714362 10.550359 43 H 2.925389 4.330674 4.264608 5.333173 5.312877 44 H 9.625768 8.149286 10.322735 8.955535 10.020563 45 H 1.084447 3.408720 2.132061 3.878705 3.394216 46 H 3.397721 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371004 3.258472 0.000000 34 H 10.015320 2.626678 1.778357 0.000000 35 H 8.323587 3.063800 4.285343 4.772423 0.000000 36 H 10.048716 2.501088 4.735473 4.551945 1.775492 37 H 9.102868 2.479091 4.868257 4.902488 1.773788 38 H 8.734753 4.050846 2.617917 3.475171 3.509056 39 H 10.603461 4.332201 4.555523 4.593098 3.573701 40 H 13.989387 4.506354 6.160430 4.656749 6.460752 41 H 13.082487 5.818780 6.625668 6.125803 5.584105 42 H 11.816770 4.953043 3.588877 2.556543 6.884704 43 H 6.650397 5.160836 4.728040 5.461419 5.941637 44 H 10.988805 7.016917 4.780256 5.205038 7.180226 45 H 4.589535 6.864849 5.947478 7.128788 6.743578 46 H 4.604688 5.593546 4.493838 6.030781 3.873476 47 H 2.681455 8.978771 7.732652 9.162517 8.243674 48 H 2.681888 8.068775 6.699169 8.358016 6.136564 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839655 0.000000 39 H 3.195156 4.736510 2.437528 0.000000 40 H 4.958321 6.157152 6.085676 4.956938 0.000000 41 H 4.548895 6.314827 4.798238 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381970 4.737895 43 H 6.825423 5.583468 6.725471 8.406028 9.388528 44 H 7.341774 8.396520 3.699606 4.735677 7.230588 45 H 8.036352 6.761543 7.502150 9.376743 11.223362 46 H 5.574380 4.970642 4.392952 6.073594 9.528910 47 H 9.776819 8.567574 8.855646 10.818040 13.326393 48 H 7.894934 7.254227 6.452438 8.137920 11.955076 41 42 43 44 45 41 H 0.000000 42 H 6.270886 0.000000 43 H 10.536961 7.685624 0.000000 44 H 5.904992 4.173174 9.360453 0.000000 45 H 11.717494 9.243544 2.261374 10.099001 0.000000 46 H 8.541913 7.991337 4.803787 7.416004 4.302299 47 H 13.269030 11.115761 4.711870 11.241874 2.453858 48 H 10.584811 10.119146 6.354716 8.923489 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691317 0.0621619 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375186609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1318 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3227 2906. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000527 -0.000002388 -0.000001893 2 9 0.000000303 -0.000002399 -0.000000494 3 9 -0.000000094 0.000000572 -0.000000096 4 8 -0.000000176 0.000001247 0.000000463 5 7 0.000000153 -0.000001004 0.000002629 6 7 0.000000021 0.000000158 -0.000001132 7 7 -0.000000775 -0.000000170 0.000003075 8 7 -0.000000415 -0.000001039 0.000004480 9 7 -0.000000418 0.000002907 -0.000000004 10 6 0.000000013 -0.000000033 0.000000356 11 6 0.000000181 -0.000000302 -0.000001449 12 6 0.000000138 -0.000001070 0.000001182 13 6 -0.000000027 0.000000125 -0.000000305 14 6 0.000000219 0.000000804 -0.000002643 15 6 0.000000521 -0.000001252 -0.000001628 16 6 0.000000074 -0.000001104 -0.000000246 17 6 -0.000000335 0.000001413 0.000000297 18 6 0.000000170 -0.000000814 -0.000001219 19 6 0.000000091 -0.000000918 -0.000000365 20 6 -0.000000303 0.000001559 0.000000391 21 6 -0.000000178 -0.000002148 0.000003258 22 6 0.000000551 -0.000002475 -0.000001677 23 6 0.000000163 0.000000485 -0.000000189 24 6 0.000000140 -0.000000003 -0.000001139 25 6 -0.000000438 0.000000185 0.000004990 26 6 0.000000490 -0.000000664 -0.000001252 27 6 -0.000000122 0.000001499 -0.000000812 28 6 0.000000064 0.000000051 -0.000001059 29 6 -0.000000134 0.000002167 -0.000000203 30 6 -0.000000115 0.000001507 -0.000000540 31 6 -0.000000385 0.000002243 -0.000000295 32 1 0.000000476 -0.000001314 -0.000001857 33 1 -0.000000019 -0.000001304 0.000001287 34 1 0.000000213 -0.000002380 0.000000778 35 1 0.000000018 0.000001834 -0.000002155 36 1 0.000000126 0.000001229 -0.000002562 37 1 0.000000337 0.000000591 -0.000003593 38 1 -0.000000341 0.000001303 0.000001639 39 1 -0.000000345 0.000002319 0.000000637 40 1 0.000000328 -0.000001854 -0.000000601 41 1 -0.000000433 0.000002631 0.000000534 42 1 -0.000000108 -0.000002954 0.000003243 43 1 0.000000670 -0.000003013 -0.000001975 44 1 -0.000000776 0.000000832 0.000005385 45 1 0.000000413 -0.000001843 -0.000001625 46 1 -0.000000195 0.000001948 -0.000000442 47 1 0.000000193 -0.000000480 -0.000001180 48 1 -0.000000462 0.000003312 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005385 RMS 0.000001481 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 0.000000079 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= 3.37D-11 DEPred=-3.31D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.04078139D-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: 0.47819 0.52181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 0.00000 -0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 -0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R47 2.65804 -0.00000 -0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 -0.00000 0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 -0.00000 0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 -0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 -0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 -0.00000 0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 -0.00000 0.00000 2.27564 A6 1.96313 0.00000 -0.00000 0.00000 -0.00000 1.96313 A7 1.79258 0.00000 -0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 -0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 -0.00000 0.00000 1.90413 A11 1.93079 0.00000 -0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 -0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 -0.00000 0.00000 1.86936 A21 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 -0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 -0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 -0.00000 -0.00000 -0.00000 1.91817 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.171101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785101 2.573012 2 9 0 -3.575943 -1.125955 1.748581 3 9 0 -7.051387 -1.125026 -1.411086 4 8 0 -0.882150 0.266441 -1.285301 5 7 0 -2.115591 2.064143 0.705499 6 7 0 1.549896 -1.023392 0.242606 7 7 0 -1.794346 2.768368 -0.415998 8 7 0 -3.442153 3.817348 0.726060 9 7 0 8.661458 1.011305 -1.651983 10 6 0 -1.571929 -0.220246 -0.149369 11 6 0 -0.893978 -1.578997 0.258529 12 6 0 -1.436425 0.809747 1.008314 13 6 0 -3.058004 -0.467618 -0.480733 14 6 0 -0.817066 -2.549934 -0.934187 15 6 0 0.478253 -1.405637 0.870542 16 6 0 -3.986880 -0.904012 0.469162 17 6 0 -3.548266 -0.266484 -1.777161 18 6 0 2.663828 -0.995032 1.065034 19 6 0 -5.327197 -1.132322 0.191432 20 6 0 -4.886036 -0.481840 -2.108332 21 6 0 -3.098638 2.706281 1.366356 22 6 0 2.423530 -1.376951 2.363746 23 6 0 -5.753536 -0.911337 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620983 3.804830 -0.356638 26 6 0 5.141463 -0.594434 1.261489 27 6 0 4.024926 -0.131246 -0.833884 28 6 0 6.350349 -0.188755 0.714250 29 6 0 5.229253 0.276369 -1.392269 30 6 0 6.403535 0.251200 -0.620689 31 6 0 7.648664 0.670274 -1.189754 32 1 0 -1.535273 -2.019416 1.026507 33 1 0 -0.376973 1.023143 1.163580 34 1 0 -1.864326 0.423984 1.932567 35 1 0 -0.165979 -2.147805 -1.711269 36 1 0 -1.809388 -2.719931 -1.358778 37 1 0 -0.415362 -3.512141 -0.605503 38 1 0 -1.066909 1.224727 -1.353728 39 1 0 -2.850961 0.060752 -2.538579 40 1 0 -6.007418 -1.468685 0.964111 41 1 0 -5.253122 -0.322705 -3.115597 42 1 0 -3.519733 2.338871 2.291386 43 1 0 3.112713 -1.438322 3.192793 44 1 0 -2.623621 4.572575 -1.117856 45 1 0 5.124513 -0.935463 2.290778 46 1 0 3.117007 -0.112167 -1.424309 47 1 0 7.255028 -0.211774 1.311694 48 1 0 5.267183 0.615106 -2.421836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155647 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148494 4.814866 7 N 6.016602 4.798462 6.617038 2.801326 1.362676 8 N 7.243450 5.049722 6.482363 4.817482 2.198617 9 N 9.385265 12.879663 15.859238 9.579652 11.082012 10 C 3.912035 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743186 2.978670 6.412849 2.421378 1.458243 13 C 5.064394 2.381494 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157606 7.872741 3.048639 4.335279 16 C 5.267597 1.361999 3.602135 3.753326 3.516750 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026637 4.437268 5.686006 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043802 3.880715 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190742 5.932498 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226919 6.624421 25 C 7.160301 5.445782 6.711469 4.050451 2.100844 26 C 4.724799 8.747167 12.493588 6.596298 7.748676 27 C 4.999352 8.088992 11.135774 4.943817 6.700402 28 C 6.102536 10.023945 13.601477 7.517609 8.760580 29 C 6.319481 9.453197 12.360355 6.112347 7.844966 30 C 6.795677 10.348912 13.548197 7.315951 8.810281 31 C 8.223336 11.741042 14.810928 8.540902 10.043681 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341910 3.897982 7.469360 2.612435 2.077573 34 H 3.490567 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789701 3.913714 5.479508 3.127873 5.219422 37 H 3.803962 4.607046 7.098176 3.867519 5.975321 38 H 5.274528 4.630905 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964483 2.577775 2.617161 5.859939 5.262516 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950930 3.507537 6.178953 4.903519 2.135913 43 H 2.456337 6.849923 11.162561 6.238467 6.766761 44 H 8.093216 6.449544 7.221756 4.647962 3.142443 45 H 4.454132 8.719416 12.727618 7.093160 7.995615 46 H 4.932211 7.476000 10.218722 4.019443 6.054130 47 H 6.799630 10.878260 14.591815 8.554924 9.662079 48 H 7.142311 9.930989 12.481860 6.263192 8.147717 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970441 2.262725 0.000000 9 N 7.635691 10.674211 12.650153 0.000000 10 C 3.247227 3.008717 4.535006 10.416180 0.000000 11 C 2.506286 4.490571 5.986010 10.082960 1.572323 12 C 3.586756 2.448054 3.626056 10.444379 1.555467 13 C 4.697323 3.474569 4.468205 11.870334 1.542534 14 C 3.052488 5.432121 7.084475 10.150866 2.571615 15 C 1.299551 4.923637 6.532230 8.897729 2.578491 16 C 5.542695 4.367733 4.759618 12.967196 2.584977 17 C 5.535668 3.760230 4.791144 12.277043 2.560811 18 C 1.384932 6.019298 7.781832 6.883251 4.474003 19 C 6.878146 5.297678 5.323388 14.271503 3.879441 20 C 6.873239 4.794413 5.348046 13.637168 3.858662 21 C 6.064828 2.209483 1.327574 12.259004 3.632192 22 C 2.321093 6.534609 8.004311 7.793690 4.859774 23 C 7.428950 5.449834 5.575274 14.552647 4.346410 24 C 2.463842 6.714887 8.607158 5.409099 5.579327 25 C 6.408358 1.327067 1.358938 11.695092 4.164699 26 C 3.757856 7.888462 9.665866 4.843252 6.870238 27 C 2.842627 6.515084 8.589650 4.844805 5.639262 28 C 4.895245 8.738312 10.580270 3.518583 7.969274 29 C 4.230823 7.516256 9.603079 3.519605 6.931631 30 C 5.091923 8.578070 10.557875 2.596063 8.003277 31 C 6.489618 9.704181 11.686772 1.164350 9.321737 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957926 2.747693 4.170651 9.466825 2.167435 34 H 4.075264 3.319155 3.931936 11.134904 2.198860 35 H 2.833048 5.338358 7.228897 9.375881 2.851616 36 H 4.089922 5.568706 7.053261 11.119654 2.787020 37 H 3.282590 6.432908 8.040892 10.195359 3.518846 38 H 3.801315 1.947134 4.085216 9.735278 1.947685 39 H 5.317697 3.599023 5.011925 11.585569 2.724557 40 H 7.604725 6.132478 5.880425 15.105304 4.740463 41 H 7.619025 5.367094 5.931103 14.054796 4.728656 42 H 6.418991 3.239036 2.154567 12.872218 4.037363 43 H 3.364248 7.402623 8.756318 7.762802 5.882144 44 H 7.112240 2.106055 2.154156 11.845715 5.001516 45 H 4.120756 8.301543 9.920954 5.643160 7.162974 46 H 2.462676 5.782349 7.942780 5.661711 4.860378 47 H 5.860905 9.682837 11.445806 3.501050 8.947064 48 H 4.858204 7.650171 9.798782 3.502963 7.255025 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119692 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638760 6.242208 4.770085 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591965 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296534 6.631041 6.185483 26 C 6.196921 6.730856 8.383476 6.644474 4.749359 27 C 5.242610 5.839993 7.099701 5.413409 4.136185 28 C 7.390584 7.856038 9.488037 7.724270 5.998895 29 C 6.607682 7.104826 8.370366 6.689978 5.524623 30 C 7.574717 8.026867 9.489837 7.751240 6.330706 31 C 8.951730 9.348251 10.790285 9.061106 7.743967 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156436 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806101 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384858 6.909152 8.651806 6.950488 4.881175 46 H 4.590373 5.244170 6.256791 4.654015 3.728596 47 H 8.329751 8.756535 10.470763 8.698832 6.895259 48 H 7.068121 7.532740 8.616780 7.017739 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850349 1.474339 9.307501 9.221420 25 C 4.972003 4.410594 7.279358 5.656806 5.155040 26 C 9.167893 9.211532 2.517488 10.536944 10.579182 27 C 8.153781 7.632909 2.490905 9.461271 9.008462 28 C 10.364843 10.207632 3.789930 11.727265 11.589186 29 C 9.476040 8.802708 3.773090 10.767133 10.168908 30 C 10.511091 10.032137 4.287210 11.839922 11.410734 31 C 11.858174 11.251392 5.718908 13.173079 12.621009 32 H 2.750479 3.871107 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900062 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021159 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606081 38 H 4.047306 2.925771 4.969521 5.108156 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684759 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749002 4.831331 7.131288 4.441387 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862603 4.970528 7.982504 6.447435 5.625538 45 H 9.291758 9.602748 2.749722 10.662282 10.943904 46 H 7.394421 6.676390 2.679860 8.657709 8.040724 47 H 11.294669 11.236333 4.664060 12.665496 12.616455 48 H 9.813424 8.882846 4.639856 11.050953 10.217115 21 22 23 24 25 21 C 0.000000 22 C 6.939878 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829240 2.544865 9.850677 0.000000 25 C 2.098493 7.726478 5.711972 7.948389 0.000000 26 C 8.877217 3.035533 11.155169 1.407115 9.067933 27 C 7.977329 3.786963 9.813488 1.406565 7.738770 28 C 9.904032 4.421827 12.262283 2.431996 9.878276 29 C 9.103200 4.971237 11.050362 2.432367 8.668839 30 C 10.013344 5.234326 12.222433 2.813037 9.702574 31 C 11.233144 6.642328 13.495422 4.244750 10.769642 32 H 4.989170 4.227658 4.857718 5.705385 6.083889 33 H 3.206483 3.878617 6.150667 4.666772 3.883867 34 H 2.655749 4.670652 5.116851 6.078346 4.152483 35 H 6.452474 4.889327 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346022 6.429293 6.650976 37 H 7.053862 4.629772 5.959651 5.384818 7.646226 38 H 3.704292 5.724640 5.156100 5.649565 3.172738 39 H 4.723206 7.343026 3.376873 7.483335 4.339571 40 H 5.104227 8.546828 2.165152 10.016717 6.404864 41 H 5.822753 9.490291 2.146821 9.898795 5.619302 42 H 1.080737 7.009632 5.209698 8.222031 3.157344 43 H 7.687294 1.079842 9.870391 2.952233 8.541918 44 H 3.143247 8.543544 6.314245 8.509139 1.081153 45 H 9.040856 2.737800 11.398053 2.167582 9.458959 46 H 7.373310 4.053387 8.911922 2.150086 7.029034 47 H 10.757157 5.080140 13.251015 3.414197 10.791294 48 H 9.418618 5.912397 11.202693 3.414756 8.755715 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419836 33 H 5.751458 4.969828 6.850362 6.206432 7.053708 34 H 7.111160 6.530301 8.327103 7.835509 8.654854 35 H 6.278470 4.732864 7.223818 5.923420 7.078355 36 H 7.726439 6.404375 8.791223 7.649928 8.764959 37 H 6.548051 5.585586 7.652548 6.843500 7.788474 38 H 6.978007 5.294874 7.828805 6.367301 7.569190 39 H 8.874042 7.086655 9.762544 8.163968 9.453056 40 H 11.187059 10.279565 12.426385 11.612946 12.629384 41 H 11.281849 9.556414 12.219911 10.639969 11.934471 42 H 9.202242 8.531745 10.309935 9.714318 10.550345 43 H 2.925390 4.330671 4.264608 5.333170 5.312874 44 H 9.625787 8.149218 10.322743 8.955463 10.020529 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370995 3.258469 0.000000 34 H 10.015315 2.626676 1.778357 0.000000 35 H 8.323593 3.063800 4.285346 4.772424 0.000000 36 H 10.048722 2.501088 4.735473 4.551941 1.775492 37 H 9.102882 2.479090 4.868258 4.902487 1.773788 38 H 8.734731 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332202 4.555523 4.593097 3.573695 40 H 13.989384 4.506359 6.160431 4.656749 6.460748 41 H 13.082468 5.818785 6.625669 6.125802 5.584098 42 H 11.816752 4.953046 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728047 5.461435 5.941633 44 H 10.988766 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864845 5.947526 7.128835 6.743550 46 H 4.604688 5.593551 4.493773 6.030735 3.873521 47 H 2.681454 8.978769 7.732684 9.162548 8.243656 48 H 2.681888 8.068779 6.699119 8.357977 6.136598 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958314 6.157149 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583466 6.725468 8.406025 9.388542 44 H 7.341776 8.396520 3.699605 4.735682 7.230594 45 H 8.036328 6.761504 7.502171 9.376744 11.223380 46 H 5.574414 4.970704 4.392883 6.073561 9.528894 47 H 9.776804 8.567552 8.855656 10.818035 13.326406 48 H 7.894962 7.254278 6.452381 8.137887 11.955059 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685640 0.000000 44 H 5.904999 4.173174 9.360454 0.000000 45 H 11.717495 9.243606 2.261380 10.099053 0.000000 46 H 8.541887 7.991263 4.803783 7.415898 4.302299 47 H 13.269025 11.115802 4.711871 11.241904 2.453859 48 H 10.584782 10.119077 6.354712 8.923380 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375893425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3373 2834. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2470 790. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000570 -0.000002684 -0.000001937 2 9 0.000000371 -0.000002352 -0.000000685 3 9 -0.000000089 0.000000566 -0.000000112 4 8 -0.000000222 0.000001259 0.000000509 5 7 -0.000000357 -0.000000931 0.000002718 6 7 0.000000172 -0.000000079 -0.000001223 7 7 -0.000000363 0.000000229 0.000003232 8 7 -0.000000459 -0.000001383 0.000004887 9 7 -0.000000361 0.000002911 -0.000000060 10 6 -0.000000025 -0.000000068 0.000000034 11 6 0.000000247 -0.000000433 -0.000001486 12 6 0.000000049 -0.000001332 0.000001190 13 6 -0.000000068 0.000000088 0.000000066 14 6 0.000000200 0.000000886 -0.000002538 15 6 0.000000295 -0.000000884 -0.000001448 16 6 0.000000232 -0.000001049 -0.000000228 17 6 -0.000000176 0.000001434 0.000000352 18 6 0.000000311 -0.000000776 -0.000001405 19 6 0.000000207 -0.000000925 -0.000000329 20 6 -0.000000243 0.000001619 0.000000232 21 6 -0.000000187 -0.000001895 0.000003482 22 6 0.000000498 -0.000002242 -0.000001715 23 6 -0.000000083 0.000000407 -0.000000032 24 6 0.000000177 -0.000000024 -0.000001053 25 6 -0.000000469 -0.000000007 0.000004456 26 6 0.000000180 -0.000000689 -0.000001287 27 6 -0.000000108 0.000001396 -0.000000584 28 6 0.000000099 0.000000057 -0.000000977 29 6 -0.000000237 0.000002174 -0.000000369 30 6 -0.000000132 0.000001518 -0.000000588 31 6 -0.000000300 0.000002272 -0.000000254 32 1 0.000000398 -0.000001319 -0.000001844 33 1 0.000000034 -0.000001311 0.000001254 34 1 0.000000205 -0.000002342 0.000000821 35 1 0.000000019 0.000001800 -0.000002172 36 1 0.000000163 0.000001210 -0.000002561 37 1 0.000000366 0.000000590 -0.000003617 38 1 -0.000000367 0.000001295 0.000001577 39 1 -0.000000381 0.000002341 0.000000565 40 1 0.000000318 -0.000001848 -0.000000625 41 1 -0.000000421 0.000002643 0.000000492 42 1 0.000000041 -0.000002913 0.000003041 43 1 0.000000644 -0.000003036 -0.000001884 44 1 -0.000000781 0.000000863 0.000005377 45 1 0.000000447 -0.000001789 -0.000001652 46 1 -0.000000200 0.000001928 -0.000000474 47 1 0.000000222 -0.000000458 -0.000001159 48 1 -0.000000435 0.000003282 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005377 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000025 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= -9.09D-12 DEPred=-3.17D-11 R= 2.87D-01 Trust test= 2.87D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-6.30663833D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 -0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 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=-2.949472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785099 2.573006 2 9 0 -3.575939 -1.125960 1.748578 3 9 0 -7.051388 -1.125026 -1.411082 4 8 0 -0.882152 0.266449 -1.285302 5 7 0 -2.115594 2.064143 0.705506 6 7 0 1.549898 -1.023391 0.242602 7 7 0 -1.794352 2.768372 -0.415988 8 7 0 -3.442162 3.817343 0.726075 9 7 0 8.661467 1.011288 -1.651982 10 6 0 -1.571930 -0.220243 -0.149371 11 6 0 -0.893976 -1.578994 0.258521 12 6 0 -1.436425 0.809746 1.008315 13 6 0 -3.058004 -0.467615 -0.480734 14 6 0 -0.817063 -2.549927 -0.934198 15 6 0 0.478254 -1.405635 0.870536 16 6 0 -3.986879 -0.904014 0.469161 17 6 0 -3.548269 -0.266477 -1.777160 18 6 0 2.663828 -0.995030 1.065031 19 6 0 -5.327196 -1.132325 0.191433 20 6 0 -4.886039 -0.481834 -2.108330 21 6 0 -3.098643 2.706274 1.366366 22 6 0 2.423528 -1.376948 2.363743 23 6 0 -5.753537 -0.911336 -1.112613 24 6 0 3.958286 -0.571921 0.500202 25 6 0 -2.620993 3.804831 -0.356625 26 6 0 5.141457 -0.594403 1.261500 27 6 0 4.024937 -0.131279 -0.833896 28 6 0 6.350346 -0.188729 0.714261 29 6 0 5.229265 0.276332 -1.392280 30 6 0 6.403540 0.251192 -0.620688 31 6 0 7.648672 0.670261 -1.189753 32 1 0 -1.535272 -2.019418 1.026497 33 1 0 -0.376973 1.023144 1.163579 34 1 0 -1.864324 0.423979 1.932568 35 1 0 -0.165976 -2.147794 -1.711279 36 1 0 -1.809384 -2.719924 -1.358790 37 1 0 -0.415357 -3.512135 -0.605518 38 1 0 -1.066914 1.224735 -1.353727 39 1 0 -2.850966 0.060762 -2.538579 40 1 0 -6.007414 -1.468691 0.964111 41 1 0 -5.253127 -0.322696 -3.115594 42 1 0 -3.519735 2.338860 2.291396 43 1 0 3.112710 -1.438322 3.192791 44 1 0 -2.623635 4.572579 -1.117839 45 1 0 5.124501 -0.935404 2.290799 46 1 0 3.117023 -0.112223 -1.424330 47 1 0 7.255019 -0.211724 1.311714 48 1 0 5.267202 0.615042 -2.421855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463815 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668648 4.289490 6.325464 0.000000 5 N 5.155642 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148499 4.814870 7 N 6.016599 4.798461 6.617037 2.801327 1.362676 8 N 7.243443 5.049718 6.482358 4.817482 2.198617 9 N 9.385265 12.879664 15.859246 9.579661 11.082026 10 C 3.912032 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743181 2.978669 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950441 14 C 3.921304 4.103214 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048640 4.335278 16 C 5.267591 1.361998 3.602135 3.753326 3.516748 17 C 6.308914 3.629092 3.625322 2.762990 3.694317 18 C 2.553012 6.278461 10.026638 4.437271 5.686007 19 C 6.570205 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698408 21 C 6.043794 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036143 10.202294 5.190743 5.932494 23 C 7.535923 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657020 11.188023 5.226924 6.624425 25 C 7.160297 5.445779 6.711465 4.050451 2.100844 26 C 4.724799 8.747159 12.493587 6.596297 7.748664 27 C 4.999353 8.088997 11.135782 4.943832 6.700429 28 C 6.102536 10.023938 13.601478 7.517611 8.760573 29 C 6.319482 9.453202 12.360363 6.112361 7.844994 30 C 6.795677 10.348912 13.548202 7.315959 8.810292 31 C 8.223336 11.741043 14.810935 8.540910 10.043694 32 H 2.778626 2.341792 6.096660 3.316048 4.137061 33 H 3.341907 3.897981 7.469359 2.612434 2.077573 34 H 3.490559 2.316418 6.362786 3.368110 2.063723 35 H 4.398461 4.964132 6.967429 2.554004 5.232808 36 H 4.789703 3.913716 5.479510 3.127872 5.219423 37 H 3.803966 4.607046 7.098177 3.867519 5.975321 38 H 5.274527 4.630904 6.429509 0.978330 2.458613 39 H 6.525630 4.507063 4.507869 2.342912 3.883091 40 H 6.964476 2.577775 2.617161 5.859939 5.262514 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950921 3.507533 6.178950 4.903519 2.135913 43 H 2.456337 6.849915 11.162557 6.238468 6.766757 44 H 8.093212 6.449541 7.221751 4.647963 3.142443 45 H 4.454132 8.719402 12.727614 7.093154 7.995587 46 H 4.932212 7.476011 10.218733 4.019468 6.054176 47 H 6.799630 10.878250 14.591813 8.554923 9.662062 48 H 7.142311 9.930999 12.481873 6.263212 8.147758 6 7 8 9 10 6 N 0.000000 7 N 5.098550 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674230 12.650175 0.000000 10 C 3.247229 3.008717 4.535005 10.416186 0.000000 11 C 2.506286 4.490572 5.986010 10.082960 1.572324 12 C 3.586758 2.448054 3.626055 10.444388 1.555467 13 C 4.697325 3.474568 4.468202 11.870340 1.542534 14 C 3.052486 5.432121 7.084474 10.150862 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542696 4.367732 4.759614 12.967200 2.584976 17 C 5.535672 3.760229 4.791141 12.277052 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474004 19 C 6.878147 5.297677 5.323383 14.271508 3.879441 20 C 6.873241 4.794412 5.348042 13.637177 3.858662 21 C 6.064831 2.209483 1.327574 12.259021 3.632192 22 C 2.321093 6.534608 8.004307 7.793690 4.859773 23 C 7.428951 5.449833 5.575270 14.552654 4.346410 24 C 2.463842 6.714895 8.607165 5.409099 5.579329 25 C 6.408364 1.327067 1.358938 11.695116 4.164698 26 C 3.757856 7.888452 9.665852 4.843252 6.870234 27 C 2.842627 6.515117 8.589685 4.844805 5.639273 28 C 4.895245 8.738308 10.580263 3.518584 7.969273 29 C 4.230823 7.516290 9.603116 3.519605 6.931642 30 C 5.091923 8.578085 10.557891 2.596063 8.003282 31 C 6.489618 9.704199 11.686792 1.164350 9.321743 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957928 2.747693 4.170652 9.466833 2.167434 34 H 4.075264 3.319155 3.931936 11.134909 2.198860 35 H 2.833047 5.338359 7.228897 9.375877 2.851616 36 H 4.089921 5.568706 7.053260 11.119651 2.787020 37 H 3.282587 6.432909 8.040891 10.195351 3.518846 38 H 3.801320 1.947136 4.085217 9.735292 1.947684 39 H 5.317702 3.599024 5.011923 11.585580 2.724557 40 H 7.604724 6.132477 5.880420 15.105308 4.740463 41 H 7.619029 5.367094 5.931099 14.054807 4.728656 42 H 6.418992 3.239036 2.154567 12.872232 4.037362 43 H 3.364248 7.402622 8.756314 7.762804 5.882143 44 H 7.112247 2.106055 2.154156 11.845743 5.001516 45 H 4.120758 8.301517 9.920922 5.643160 7.162966 46 H 2.462675 5.782403 7.942835 5.661711 4.860397 47 H 5.860906 9.682822 11.445787 3.501050 8.947059 48 H 4.858204 7.650221 9.798837 3.502963 7.255040 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859829 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638756 6.242206 4.770087 2.452464 23 C 5.093241 5.108611 2.803936 5.204381 6.558386 24 C 4.961558 5.591967 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196922 6.730845 8.383473 6.644481 4.749359 27 C 5.242610 5.840012 7.099711 5.413398 4.136185 28 C 7.390584 7.856031 9.488037 7.724275 5.998895 29 C 6.607682 7.104844 8.370376 6.689967 5.524623 30 C 7.574717 8.026873 9.489842 7.751237 6.330706 31 C 8.951730 9.348259 10.790291 9.061103 7.743967 32 H 1.093170 2.830948 2.645478 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175691 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775411 39 H 3.787133 3.891318 2.134660 3.677838 4.985588 40 H 5.163068 5.107560 3.433475 5.631376 6.486650 41 H 5.653771 5.732038 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658975 43 H 4.968225 5.524524 7.246707 5.806102 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022421 45 H 6.384860 6.909130 8.651799 6.950502 4.881176 46 H 4.590372 5.244204 6.256807 4.653994 3.728595 47 H 8.329752 8.756521 10.470759 8.698840 6.895260 48 H 7.068120 7.532768 8.616795 7.017722 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349848 6.855402 4.591488 5.043048 22 C 6.701225 7.351366 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694894 1.389654 1.388696 24 C 7.952163 7.850353 1.474339 9.307501 9.221424 25 C 4.972000 4.410591 7.279362 5.656802 5.155036 26 C 9.167888 9.211532 2.517488 10.536940 10.579183 27 C 8.153788 7.632920 2.490905 9.461277 9.008472 28 C 10.364840 10.207634 3.789930 11.727263 11.589188 29 C 9.476048 8.802720 3.773090 10.767141 10.168919 30 C 10.511093 10.032144 4.287210 11.839925 11.410741 31 C 11.858177 11.251400 5.718908 13.173083 12.621017 32 H 2.750477 3.871105 4.322418 3.982832 4.839313 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823937 4.176735 5.126414 35 H 4.571718 3.870865 4.128505 5.593718 5.021162 36 H 3.373487 3.036141 5.372132 4.159166 3.877713 37 H 4.551153 4.660705 4.313692 5.515867 5.606082 38 H 4.047306 2.925770 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748999 4.831330 7.131286 4.441383 5.401915 43 H 7.622847 8.392989 2.219315 8.962912 9.643481 44 H 5.862599 4.970525 7.982510 6.447431 5.625534 45 H 9.291749 9.602744 2.749722 10.662274 10.943902 46 H 7.394434 6.676406 2.679860 8.657720 8.040738 47 H 11.294664 11.236333 4.664060 12.665491 12.616456 48 H 9.813435 8.882862 4.639856 11.050965 10.217130 21 22 23 24 25 21 C 0.000000 22 C 6.939873 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829244 2.544865 9.850679 0.000000 25 C 2.098493 7.726476 5.711968 7.948398 0.000000 26 C 8.877202 3.035532 11.155167 1.407115 9.067923 27 C 7.977358 3.786964 9.813496 1.406565 7.738807 28 C 9.904023 4.421827 12.262284 2.431996 9.878271 29 C 9.103230 4.971238 11.050371 2.432367 8.668878 30 C 10.013356 5.234326 12.222438 2.813037 9.702592 31 C 11.233159 6.642328 13.495428 4.244750 10.769663 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206483 3.878614 6.150667 4.666774 3.883868 34 H 2.655748 4.670645 5.116852 6.078345 4.152483 35 H 6.452473 4.889329 5.753961 4.937972 6.579965 36 H 6.207438 5.794686 4.346025 6.429292 6.650975 37 H 7.053861 4.629774 5.959652 5.384815 7.646226 38 H 3.704293 5.724642 5.156100 5.649572 3.172739 39 H 4.723206 7.343028 3.376873 7.483341 4.339570 40 H 5.104223 8.546823 2.165152 10.016716 6.404860 41 H 5.822751 9.490291 2.146821 9.898800 5.619299 42 H 1.080736 7.009624 5.209695 8.222033 3.157344 43 H 7.687288 1.079842 9.870387 2.952234 8.541917 44 H 3.143247 8.543544 6.314241 8.509150 1.081153 45 H 9.040824 2.737798 11.398048 2.167582 9.458930 46 H 7.373358 4.053388 8.911934 2.150086 7.029092 47 H 10.757138 5.080139 13.251013 3.414197 10.791278 48 H 9.418664 5.912398 11.202706 3.414756 8.755773 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459428 2.459619 1.431714 32 H 6.831150 6.159712 8.101350 7.541877 8.419835 33 H 5.751445 4.969850 6.850354 6.206452 7.053714 34 H 7.111147 6.530316 8.327093 7.835523 8.654857 35 H 6.278478 4.732851 7.223824 5.923409 7.078352 36 H 7.726445 6.404365 8.791228 7.649918 8.764956 37 H 6.548061 5.585566 7.652554 6.843481 7.788467 38 H 6.978004 5.294898 7.828806 6.367325 7.569202 39 H 8.874044 7.086668 9.762548 8.163982 9.453066 40 H 11.187053 10.279570 12.426382 11.612952 12.629386 41 H 11.281851 9.556425 12.219915 10.639981 11.934479 42 H 9.202226 8.531770 10.309925 9.714344 10.550354 43 H 2.925389 4.330672 4.264608 5.333172 5.312875 44 H 9.625779 8.149258 10.322741 8.955506 10.020551 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.371002 3.258471 0.000000 34 H 10.015319 2.626676 1.778357 0.000000 35 H 8.323589 3.063800 4.285345 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551943 1.775492 37 H 9.102875 2.479090 4.868258 4.902487 1.773788 38 H 8.734744 4.050846 2.617916 3.475170 3.509057 39 H 10.603453 4.332201 4.555523 4.593098 3.573698 40 H 13.989386 4.506357 6.160430 4.656749 6.460750 41 H 13.082478 5.818783 6.625669 6.125802 5.584101 42 H 11.816764 4.953044 3.588875 2.556543 6.884705 43 H 6.650395 5.160836 4.728044 5.461427 5.941635 44 H 10.988791 7.016918 4.780256 5.205038 7.180228 45 H 4.589535 6.864847 5.947500 7.128810 6.743565 46 H 4.604688 5.593549 4.493811 6.030762 3.873496 47 H 2.681454 8.978770 7.732668 9.162532 8.243666 48 H 2.681888 8.068777 6.699149 8.358000 6.136579 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958317 6.157150 6.085677 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532607 5.381973 4.737898 43 H 6.825423 5.583467 6.725470 8.406026 9.388535 44 H 7.341775 8.396521 3.699606 4.735681 7.230590 45 H 8.036341 6.761526 7.502159 9.376743 11.223371 46 H 5.574395 4.970670 4.392922 6.073579 9.528904 47 H 9.776813 8.567565 8.855651 10.818037 13.326400 48 H 7.894946 7.254250 6.452414 8.137905 11.955069 41 42 43 44 45 41 H 0.000000 42 H 6.270891 0.000000 43 H 10.536962 7.685631 0.000000 44 H 5.904996 4.173174 9.360454 0.000000 45 H 11.717494 9.243572 2.261376 10.099025 0.000000 46 H 8.541901 7.991306 4.803786 7.415960 4.302299 47 H 13.269028 11.115780 4.711870 11.241890 2.453859 48 H 10.584798 10.119117 6.354714 8.923444 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375066431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1636 725. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000579 -0.000002598 -0.000001905 2 9 0.000000370 -0.000002388 -0.000000507 3 9 -0.000000046 0.000000575 -0.000000091 4 8 -0.000000214 0.000001242 0.000000498 5 7 0.000000033 -0.000001199 0.000002623 6 7 0.000000098 -0.000000008 -0.000001176 7 7 -0.000000575 0.000000111 0.000003286 8 7 -0.000000360 -0.000001120 0.000004500 9 7 -0.000000380 0.000002916 -0.000000042 10 6 0.000000028 -0.000000049 0.000000207 11 6 0.000000216 -0.000000364 -0.000001451 12 6 0.000000061 -0.000001217 0.000001160 13 6 0.000000016 0.000000115 -0.000000084 14 6 0.000000203 0.000000862 -0.000002557 15 6 0.000000390 -0.000000979 -0.000001573 16 6 0.000000099 -0.000001068 -0.000000320 17 6 -0.000000313 0.000001422 0.000000273 18 6 0.000000214 -0.000000823 -0.000001299 19 6 0.000000107 -0.000000921 -0.000000394 20 6 -0.000000272 0.000001581 0.000000350 21 6 -0.000000180 -0.000001897 0.000003332 22 6 0.000000529 -0.000002303 -0.000001712 23 6 0.000000044 0.000000447 -0.000000110 24 6 0.000000105 -0.000000023 -0.000001125 25 6 -0.000000624 0.000000110 0.000004779 26 6 0.000000379 -0.000000678 -0.000001259 27 6 -0.000000124 0.000001455 -0.000000698 28 6 0.000000121 0.000000069 -0.000001071 29 6 -0.000000190 0.000002172 -0.000000276 30 6 -0.000000099 0.000001505 -0.000000533 31 6 -0.000000365 0.000002248 -0.000000252 32 1 0.000000427 -0.000001325 -0.000001854 33 1 0.000000002 -0.000001311 0.000001264 34 1 0.000000210 -0.000002349 0.000000814 35 1 0.000000030 0.000001816 -0.000002183 36 1 0.000000141 0.000001212 -0.000002569 37 1 0.000000361 0.000000580 -0.000003611 38 1 -0.000000359 0.000001307 0.000001584 39 1 -0.000000366 0.000002333 0.000000600 40 1 0.000000329 -0.000001848 -0.000000613 41 1 -0.000000414 0.000002635 0.000000525 42 1 -0.000000051 -0.000002976 0.000003216 43 1 0.000000648 -0.000003024 -0.000001919 44 1 -0.000000771 0.000000810 0.000005413 45 1 0.000000428 -0.000001822 -0.000001623 46 1 -0.000000196 0.000001939 -0.000000450 47 1 0.000000184 -0.000000474 -0.000001176 48 1 -0.000000452 0.000003302 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005413 RMS 0.000001478 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 0.000000040 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= -1.64D-11 DEPred=-2.95D-12 R= 5.55D+00 Trust test= 5.55D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.19626612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-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 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 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2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 -0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 0.00000 0.00000 0.00000 0.00000 1.10063 D12 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D13 2.12956 0.00000 0.00000 0.00000 0.00000 2.12956 D14 -2.06334 -0.00000 0.00000 0.00001 0.00001 -2.06334 D15 -0.00691 0.00000 0.00000 0.00001 0.00001 -0.00690 D16 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D17 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D18 -3.12414 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D19 0.02357 -0.00000 0.00000 -0.00000 -0.00000 0.02356 D20 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D21 -3.11203 0.00000 0.00000 0.00000 0.00000 -3.11203 D22 0.00501 -0.00000 0.00000 -0.00000 -0.00000 0.00500 D23 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D24 0.00611 -0.00000 0.00000 -0.00000 -0.00000 0.00611 D25 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D26 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 -0.00000 0.00000 -0.00000 -0.00000 -0.92237 D31 1.25291 -0.00000 0.00000 -0.00000 -0.00000 1.25290 D32 -2.98310 0.00000 0.00000 -0.00000 -0.00000 -2.98311 D33 -2.99005 0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 -0.00000 0.00000 -0.00000 -0.00000 -0.81478 D35 1.23240 0.00000 0.00000 -0.00000 -0.00000 1.23239 D36 1.17194 -0.00000 0.00000 -0.00000 -0.00000 1.17194 D37 -2.93597 -0.00000 0.00000 -0.00001 -0.00001 -2.93598 D38 -0.88880 -0.00000 0.00000 -0.00000 -0.00000 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 0.00000 -0.00000 -0.00000 -0.93643 D41 -3.03653 -0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D43 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11043 D44 -0.98968 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 -0.00000 0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 0.00000 0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 0.00000 0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 0.00000 0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 0.00000 0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 0.00000 0.00000 -0.97687 D56 -3.06376 0.00000 0.00000 0.00000 0.00000 -3.06376 D57 -1.08110 -0.00000 0.00000 0.00000 0.00000 -1.08109 D58 3.09719 -0.00000 0.00000 0.00000 0.00000 3.09719 D59 1.01030 0.00000 0.00000 0.00000 0.00000 1.01030 D60 -3.12105 0.00000 0.00000 0.00000 0.00000 -3.12104 D61 1.05724 0.00000 0.00000 0.00000 0.00000 1.05724 D62 -1.02965 0.00000 0.00000 0.00000 0.00000 -1.02965 D63 1.96327 0.00000 0.00000 0.00001 0.00001 1.96328 D64 -1.21809 0.00000 0.00000 0.00001 0.00001 -1.21808 D65 -2.13021 0.00000 0.00000 0.00001 0.00001 -2.13020 D66 0.97162 0.00000 0.00000 0.00001 0.00001 0.97163 D67 -0.07372 0.00000 0.00000 0.00001 0.00001 -0.07371 D68 3.02811 0.00000 0.00000 0.00001 0.00001 3.02812 D69 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D71 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D72 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 0.00000 0.00000 -3.12971 D77 -3.13884 -0.00000 0.00000 -0.00000 -0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D87 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D88 0.00050 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07702 0.00000 0.00000 0.00005 0.00005 -3.07697 D90 0.06522 0.00000 0.00000 0.00005 0.00005 0.06528 D91 0.06711 0.00000 0.00000 0.00005 0.00005 0.06716 D92 -3.07383 0.00000 0.00000 0.00006 0.00006 -3.07378 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13409 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00001 -0.00001 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.099616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785100 2.573017 2 9 0 -3.575948 -1.125950 1.748583 3 9 0 -7.051385 -1.125027 -1.411091 4 8 0 -0.882147 0.266434 -1.285299 5 7 0 -2.115589 2.064144 0.705494 6 7 0 1.549895 -1.023392 0.242611 7 7 0 -1.794342 2.768364 -0.416006 8 7 0 -3.442146 3.817353 0.726048 9 7 0 8.661451 1.011317 -1.651985 10 6 0 -1.571929 -0.220249 -0.149366 11 6 0 -0.893979 -1.578998 0.258536 12 6 0 -1.436426 0.809747 1.008314 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817069 -2.549941 -0.934176 15 6 0 0.478253 -1.405638 0.870548 16 6 0 -3.986882 -0.904010 0.469163 17 6 0 -3.548263 -0.266490 -1.777162 18 6 0 2.663828 -0.995033 1.065036 19 6 0 -5.327199 -1.132320 0.191430 20 6 0 -4.886032 -0.481846 -2.108335 21 6 0 -3.098636 2.706286 1.366347 22 6 0 2.423532 -1.376952 2.363749 23 6 0 -5.753534 -0.911339 -1.112618 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620975 3.804830 -0.356649 26 6 0 5.141468 -0.594462 1.261478 27 6 0 4.024917 -0.131215 -0.833874 28 6 0 6.350353 -0.188780 0.714239 29 6 0 5.229242 0.276404 -1.392260 30 6 0 6.403531 0.251207 -0.620690 31 6 0 7.648659 0.670284 -1.189755 32 1 0 -1.535274 -2.019414 1.026517 33 1 0 -0.376974 1.023143 1.163581 34 1 0 -1.864330 0.423988 1.932567 35 1 0 -0.165981 -2.147815 -1.711259 36 1 0 -1.809391 -2.719938 -1.358766 37 1 0 -0.415366 -3.512147 -0.605488 38 1 0 -1.066905 1.224720 -1.353729 39 1 0 -2.850956 0.060743 -2.538579 40 1 0 -6.007421 -1.468680 0.964109 41 1 0 -5.253116 -0.322714 -3.115601 42 1 0 -3.519732 2.338880 2.291378 43 1 0 3.112717 -1.438321 3.192794 44 1 0 -2.623611 4.572572 -1.117869 45 1 0 5.124525 -0.935518 2.290759 46 1 0 3.116993 -0.112115 -1.424291 47 1 0 7.255037 -0.211821 1.311674 48 1 0 5.267166 0.615164 -2.421818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794696 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155652 3.660244 6.246025 2.952354 0.000000 6 N 2.575441 5.343476 8.759399 3.148489 4.814864 7 N 6.016605 4.798463 6.617038 2.801325 1.362676 8 N 7.243455 5.049725 6.482368 4.817482 2.198617 9 N 9.385264 12.879663 15.859231 9.579644 11.082002 10 C 3.912037 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743191 2.978671 6.412849 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103213 6.412840 2.838924 5.066009 15 C 1.767061 4.157610 7.872742 3.048637 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308919 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278470 10.026638 4.437264 5.686006 19 C 6.570217 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155527 4.698409 21 C 6.043808 3.880717 6.165821 4.230475 1.347388 22 C 1.724365 6.036158 10.202300 5.190740 5.932502 23 C 7.535932 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657026 11.188019 5.226914 6.624418 25 C 7.160305 5.445784 6.711473 4.050451 2.100845 26 C 4.724800 8.747176 12.493590 6.596298 7.748689 27 C 4.999352 8.088988 11.135767 4.943803 6.700379 28 C 6.102536 10.023952 13.601477 7.517608 8.760589 29 C 6.319481 9.453193 12.360346 6.112333 7.844943 30 C 6.795676 10.348914 13.548192 7.315944 8.810273 31 C 8.223336 11.741043 14.810922 8.540894 10.043672 32 H 2.778626 2.341796 6.096666 3.316048 4.137061 33 H 3.341913 3.897982 7.469360 2.612436 2.077573 34 H 3.490575 2.316418 6.362785 3.368110 2.063723 35 H 4.398456 4.964131 6.967423 2.554004 5.232807 36 H 4.789700 3.913711 5.479505 3.127874 5.219421 37 H 3.803959 4.607046 7.098174 3.867519 5.975321 38 H 5.274528 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342910 3.883090 40 H 6.964491 2.577775 2.617161 5.859939 5.262517 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950938 3.507539 6.178956 4.903519 2.135913 43 H 2.456338 6.849931 11.162566 6.238465 6.766765 44 H 8.093218 6.449546 7.221759 4.647962 3.142443 45 H 4.454132 8.719429 12.727623 7.093165 7.995642 46 H 4.932210 7.475991 10.218712 4.019420 6.054090 47 H 6.799630 10.878270 14.591816 8.554926 9.662096 48 H 7.142310 9.930982 12.481849 6.263174 8.147681 6 7 8 9 10 6 N 0.000000 7 N 5.098540 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674197 12.650136 0.000000 10 C 3.247224 3.008716 4.535008 10.416175 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444374 1.555466 13 C 4.697321 3.474568 4.468208 11.870329 1.542535 14 C 3.052489 5.432120 7.084476 10.150870 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542696 4.367733 4.759622 12.967193 2.584977 17 C 5.535665 3.760229 4.791148 12.277035 2.560811 18 C 1.384932 6.019296 7.781831 6.883251 4.474003 19 C 6.878147 5.297678 5.323392 14.271500 3.879442 20 C 6.873236 4.794412 5.348050 13.637159 3.858662 21 C 6.064826 2.209483 1.327574 12.258993 3.632193 22 C 2.321093 6.534611 8.004315 7.793689 4.859775 23 C 7.428948 5.449834 5.575279 14.552640 4.346410 24 C 2.463842 6.714882 8.607153 5.409099 5.579325 25 C 6.408353 1.327067 1.358938 11.695074 4.164700 26 C 3.757855 7.888473 9.665879 4.843251 6.870241 27 C 2.842628 6.515056 8.589620 4.844805 5.639252 28 C 4.895244 8.738319 10.580278 3.518583 7.969276 29 C 4.230824 7.516227 9.603048 3.519605 6.931622 30 C 5.091923 8.578059 10.557862 2.596063 8.003273 31 C 6.489617 9.704169 11.686757 1.164350 9.321732 32 H 3.335391 5.007076 6.147707 10.969637 2.149660 33 H 2.957924 2.747694 4.170650 9.466820 2.167435 34 H 4.075265 3.319156 3.931936 11.134902 2.198860 35 H 2.833048 5.338358 7.228898 9.375884 2.851616 36 H 4.089923 5.568705 7.053262 11.119657 2.787019 37 H 3.282594 6.432907 8.040893 10.195367 3.518846 38 H 3.801309 1.947133 4.085216 9.735267 1.947684 39 H 5.317692 3.599023 5.011928 11.585558 2.724556 40 H 7.604726 6.132478 5.880429 15.105302 4.740464 41 H 7.619022 5.367094 5.931108 14.054786 4.728656 42 H 6.418990 3.239036 2.154567 12.872209 4.037364 43 H 3.364248 7.402625 8.756322 7.762801 5.882146 44 H 7.112234 2.106055 2.154156 11.845693 5.001517 45 H 4.120754 8.301568 9.920986 5.643160 7.162982 46 H 2.462678 5.782301 7.942731 5.661711 4.860361 47 H 5.860904 9.682853 11.445826 3.501049 8.947069 48 H 4.858205 7.650128 9.798735 3.502963 7.255011 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511117 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480238 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859826 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205054 21 C 4.944838 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638764 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591965 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730868 8.383479 6.644468 4.749358 27 C 5.242611 5.839977 7.099693 5.413420 4.136186 28 C 7.390583 7.856046 9.488039 7.724266 5.998894 29 C 6.607683 7.104811 8.370358 6.689988 5.524623 30 C 7.574717 8.026864 9.489833 7.751243 6.330706 31 C 8.951730 9.348246 10.790280 9.061110 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775408 39 H 3.787132 3.891317 2.134659 3.677836 4.985584 40 H 5.163071 5.107561 3.433475 5.631373 6.486655 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658980 43 H 4.968226 5.524533 7.246712 5.806100 3.512022 44 H 6.536661 4.482066 5.098842 7.350342 7.022418 45 H 6.384855 6.909174 8.651812 6.950475 4.881173 46 H 4.590375 5.244141 6.256777 4.654036 3.728596 47 H 8.329750 8.756549 10.470766 8.698824 6.895259 48 H 7.068123 7.532716 8.616768 7.017755 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349851 6.855402 4.591494 5.043053 22 C 6.701235 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952164 7.850345 1.474339 9.307501 9.221416 25 C 4.972006 4.410597 7.279355 5.656809 5.155043 26 C 9.167898 9.211532 2.517488 10.536948 10.579182 27 C 8.153775 7.632899 2.490905 9.461265 9.008452 28 C 10.364847 10.207630 3.789930 11.727268 11.589183 29 C 9.476034 8.802697 3.773090 10.767127 10.168898 30 C 10.511089 10.032130 4.287209 11.839920 11.410727 31 C 11.858171 11.251384 5.718908 13.173076 12.621001 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650921 5.485967 5.770791 34 H 2.900062 4.132127 4.823944 4.176735 5.126413 35 H 4.571715 3.870860 4.128504 5.593714 5.021156 36 H 3.373482 3.036138 5.372132 4.159160 3.877710 37 H 4.551151 4.660702 4.313694 5.515864 5.606080 38 H 4.047307 2.925771 4.969517 5.108156 4.250591 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831333 7.131290 4.441390 5.401920 43 H 7.622858 8.392991 2.219315 8.962923 9.643485 44 H 5.862605 4.970531 7.982500 6.447438 5.625541 45 H 9.291768 9.602751 2.749721 10.662291 10.943907 46 H 7.394410 6.676375 2.679861 8.657699 8.040711 47 H 11.294676 11.236333 4.664060 12.665501 12.616455 48 H 9.813413 8.882831 4.639856 11.050943 10.217101 21 22 23 24 25 21 C 0.000000 22 C 6.939883 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829237 2.544865 9.850675 0.000000 25 C 2.098493 7.726479 5.711975 7.948383 0.000000 26 C 8.877232 3.035534 11.155170 1.407115 9.067945 27 C 7.977305 3.786962 9.813481 1.406565 7.738739 28 C 9.904042 4.421827 12.262283 2.431996 9.878282 29 C 9.103175 4.971236 11.050354 2.432367 8.668806 30 C 10.013336 5.234325 12.222428 2.813037 9.702560 31 C 11.233134 6.642327 13.495416 4.244750 10.769625 32 H 4.989171 4.227658 4.857721 5.705385 6.083890 33 H 3.206482 3.878620 6.150667 4.666771 3.883867 34 H 2.655749 4.670660 5.116851 6.078349 4.152483 35 H 6.452474 4.889325 5.753955 4.937972 6.579966 36 H 6.207438 5.794684 4.346019 6.429293 6.650977 37 H 7.053863 4.629770 5.959650 5.384821 7.646227 38 H 3.704292 5.724639 5.156101 5.649558 3.172738 39 H 4.723208 7.343024 3.376873 7.483328 4.339573 40 H 5.104230 8.546835 2.165152 10.016719 6.404867 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009639 5.209701 8.222031 3.157343 43 H 7.687299 1.079842 9.870395 2.952233 8.541920 44 H 3.143247 8.543545 6.314249 8.509131 1.081153 45 H 9.040887 2.737800 11.398058 2.167582 9.458987 46 H 7.373268 4.053386 8.911911 2.150086 7.028982 47 H 10.757178 5.080141 13.251017 3.414197 10.791311 48 H 9.418579 5.912397 11.202681 3.414756 8.755665 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751472 4.969810 6.850372 6.206416 7.053705 34 H 7.111174 6.530289 8.327114 7.835497 8.654854 35 H 6.278463 4.732875 7.223813 5.923431 7.078357 36 H 7.726433 6.404385 8.791219 7.649937 8.764961 37 H 6.548042 5.585604 7.652543 6.843517 7.788480 38 H 6.978010 5.294852 7.828806 6.367281 7.569180 39 H 8.874039 7.086642 9.762539 8.163955 9.453047 40 H 11.187065 10.279560 12.426390 11.612941 12.629383 41 H 11.281846 9.556404 12.219907 10.639957 11.934462 42 H 9.202259 8.531723 10.309947 9.714296 10.550340 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625798 8.149183 10.322748 8.955426 10.020513 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258467 0.000000 34 H 10.015313 2.626674 1.778357 0.000000 35 H 8.323595 3.063800 4.285348 4.772424 0.000000 36 H 10.048725 2.501089 4.735473 4.551940 1.775492 37 H 9.102889 2.479090 4.868259 4.902487 1.773788 38 H 8.734720 4.050845 2.617917 3.475169 3.509058 39 H 10.603432 4.332203 4.555523 4.593096 3.573692 40 H 13.989382 4.506362 6.160431 4.656749 6.460746 41 H 13.082459 5.818787 6.625670 6.125801 5.584095 42 H 11.816744 4.953047 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728049 5.461443 5.941631 44 H 10.988746 7.016919 4.780255 5.205038 7.180228 45 H 4.589535 6.864842 5.947552 7.128860 6.743535 46 H 4.604688 5.593553 4.493739 6.030711 3.873544 47 H 2.681454 8.978768 7.732700 9.162566 8.243647 48 H 2.681888 8.068781 6.699094 8.357958 6.136615 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195153 4.736505 2.437529 0.000000 40 H 4.958311 6.157148 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468419 7.229346 4.532606 5.381975 4.737906 43 H 6.825422 5.583465 6.725466 8.406023 9.388550 44 H 7.341777 8.396521 3.699605 4.735685 7.230597 45 H 8.036316 6.761484 7.502182 9.376744 11.223390 46 H 5.574432 4.970736 4.392848 6.073543 9.528885 47 H 9.776797 8.567541 8.855662 10.818033 13.326413 48 H 7.894976 7.254304 6.452351 8.137870 11.955051 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360454 0.000000 45 H 11.717495 9.243639 2.261382 10.099080 0.000000 46 H 8.541874 7.991226 4.803781 7.415842 4.302299 47 H 13.269023 11.115824 4.711871 11.241921 2.453860 48 H 10.584767 10.119041 6.354709 8.923325 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376179541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2856 234. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2431 666. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000608 -0.000002847 -0.000001952 2 9 0.000000435 -0.000002339 -0.000000727 3 9 -0.000000065 0.000000563 -0.000000113 4 8 -0.000000257 0.000001261 0.000000526 5 7 -0.000000487 -0.000001013 0.000002698 6 7 0.000000228 -0.000000209 -0.000001267 7 7 -0.000000165 0.000000412 0.000003367 8 7 -0.000000387 -0.000001475 0.000004891 9 7 -0.000000247 0.000002952 -0.000000129 10 6 -0.000000014 -0.000000090 -0.000000085 11 6 0.000000270 -0.000000482 -0.000001462 12 6 -0.000000025 -0.000001458 0.000001181 13 6 -0.000000043 0.000000081 0.000000257 14 6 0.000000175 0.000000923 -0.000002457 15 6 0.000000169 -0.000000676 -0.000001392 16 6 0.000000270 -0.000001016 -0.000000280 17 6 -0.000000133 0.000001438 0.000000349 18 6 0.000000351 -0.000000781 -0.000001463 19 6 0.000000242 -0.000000929 -0.000000333 20 6 -0.000000211 0.000001645 0.000000185 21 6 -0.000000212 -0.000001725 0.000003597 22 6 0.000000479 -0.000002107 -0.000001743 23 6 -0.000000195 0.000000377 0.000000040 24 6 0.000000155 -0.000000033 -0.000001043 25 6 -0.000000649 -0.000000061 0.000004331 26 6 0.000000136 -0.000000694 -0.000001296 27 6 -0.000000055 0.000001381 -0.000000526 28 6 0.000000158 0.000000124 -0.000001147 29 6 -0.000000148 0.000002181 -0.000000348 30 6 -0.000000039 0.000001540 -0.000000618 31 6 -0.000000615 0.000002160 -0.000000071 32 1 0.000000365 -0.000001318 -0.000001860 33 1 0.000000047 -0.000001314 0.000001235 34 1 0.000000204 -0.000002314 0.000000842 35 1 0.000000035 0.000001787 -0.000002204 36 1 0.000000177 0.000001197 -0.000002568 37 1 0.000000383 0.000000585 -0.000003635 38 1 -0.000000381 0.000001302 0.000001537 39 1 -0.000000402 0.000002351 0.000000530 40 1 0.000000317 -0.000001844 -0.000000635 41 1 -0.000000407 0.000002650 0.000000475 42 1 0.000000099 -0.000002923 0.000002994 43 1 0.000000630 -0.000003052 -0.000001830 44 1 -0.000000769 0.000000848 0.000005386 45 1 0.000000450 -0.000001765 -0.000001639 46 1 -0.000000213 0.000001910 -0.000000488 47 1 0.000000180 -0.000000451 -0.000001149 48 1 -0.000000444 0.000003249 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005386 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000063 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= -4.55D-12 DEPred=-1.10D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-6.31132038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36027 0.63973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 0.00000 -0.00000 0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 -0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 -0.00000 0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 -0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 -0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 -0.00000 0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 -0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 -0.00000 0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 -0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 0.00000 2.62220 R44 2.04931 -0.00000 -0.00000 0.00000 -0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 -0.00000 0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 -0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 -0.00000 0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 -0.00000 0.00000 1.90643 A5 2.27564 -0.00000 -0.00000 0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 -0.00000 0.00000 0.00000 1.96313 A7 1.79258 -0.00000 -0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87050 0.00000 0.00000 -0.00000 0.00000 1.87051 A10 1.90413 0.00000 -0.00000 0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 -0.00000 0.00000 1.93079 A12 1.91940 -0.00000 -0.00000 0.00000 -0.00000 1.91940 A13 1.90979 0.00000 -0.00000 0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 -0.00000 0.00000 -0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 0.00000 1.91811 A19 1.89591 -0.00000 -0.00000 0.00000 -0.00000 1.89591 A20 1.86936 0.00000 -0.00000 0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 -0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 -0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 -0.00000 0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 -0.00000 0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 -0.00000 0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 -0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 -0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 -0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 -0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 -0.00000 0.00000 1.97862 A37 2.10662 -0.00000 -0.00000 0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 -0.00000 0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 -0.00000 0.00000 2.16151 A42 2.13331 -0.00000 -0.00000 0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 -0.00000 0.00000 2.05869 A44 2.09116 -0.00000 -0.00000 0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 -0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 -0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 -0.00000 0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A50 2.12493 -0.00000 -0.00000 0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 -0.00000 0.00000 2.09463 A54 1.92953 -0.00000 -0.00000 0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 -0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 -0.00000 0.00000 1.92716 A58 2.10437 -0.00000 -0.00000 0.00000 -0.00000 2.10436 A59 2.25166 0.00000 0.00000 -0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 -0.00000 0.00000 2.06881 A61 2.08453 0.00000 0.00000 -0.00000 0.00000 2.08453 A62 2.12984 -0.00000 -0.00000 0.00000 -0.00000 2.12984 A63 2.12516 0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 -0.00000 -0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 -0.00000 0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 -0.00000 0.00000 2.12309 A68 2.15669 0.00000 -0.00000 0.00000 -0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 -0.00000 0.00000 2.10064 A71 2.07131 -0.00000 -0.00000 0.00000 -0.00000 2.07131 A72 2.11115 0.00000 0.00000 -0.00000 0.00000 2.11115 A73 2.07465 -0.00000 -0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 -0.00000 0.00000 -0.00000 2.09738 A75 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 -0.00000 -0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 0.00000 -0.00000 0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 -0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 -0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 -0.00000 -0.00000 -0.00000 -0.00348 D4 3.13551 -0.00000 0.00000 -0.00000 0.00000 3.13551 D5 -2.79575 0.00000 -0.00000 0.00000 -0.00000 -2.79575 D6 -0.71819 -0.00000 -0.00000 0.00000 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0.00000 0.00291 D79 0.00186 -0.00000 -0.00000 0.00000 -0.00000 0.00186 D80 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D81 -0.00105 -0.00000 -0.00000 0.00000 -0.00000 -0.00105 D82 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D83 3.13282 0.00000 -0.00000 0.00000 -0.00000 3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 -0.00000 -0.00000 0.00000 -0.00000 -3.13865 D87 3.13922 0.00000 0.00000 -0.00000 0.00000 3.13922 D88 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D89 -3.07697 -0.00000 -0.00003 -0.00000 -0.00003 -3.07700 D90 0.06528 -0.00000 -0.00003 -0.00000 -0.00003 0.06524 D91 0.06716 -0.00000 -0.00004 -0.00000 -0.00004 0.06713 D92 -3.07378 -0.00000 -0.00004 0.00000 -0.00004 -3.07381 D93 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D95 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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 0.000023 0.000004 NO Predicted change in Energy=-2.018369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761285 -1.785100 2.573010 2 9 0 -3.575943 -1.125957 1.748580 3 9 0 -7.051387 -1.125026 -1.411086 4 8 0 -0.882150 0.266444 -1.285301 5 7 0 -2.115592 2.064143 0.705502 6 7 0 1.549896 -1.023392 0.242605 7 7 0 -1.794348 2.768369 -0.415994 8 7 0 -3.442155 3.817347 0.726065 9 7 0 8.661460 1.011300 -1.651984 10 6 0 -1.571930 -0.220246 -0.149369 11 6 0 -0.893977 -1.578996 0.258527 12 6 0 -1.436425 0.809746 1.008315 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817065 -2.549932 -0.934190 15 6 0 0.478254 -1.405636 0.870541 16 6 0 -3.986880 -0.904013 0.469162 17 6 0 -3.548266 -0.266482 -1.777161 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327197 -1.132323 0.191431 20 6 0 -4.886036 -0.481838 -2.108332 21 6 0 -3.098640 2.706279 1.366359 22 6 0 2.423530 -1.376950 2.363745 23 6 0 -5.753536 -0.911337 -1.112615 24 6 0 3.958285 -0.571921 0.500203 25 6 0 -2.620986 3.804831 -0.356633 26 6 0 5.141461 -0.594424 1.261492 27 6 0 4.024929 -0.131256 -0.833888 28 6 0 6.350348 -0.188747 0.714253 29 6 0 5.229256 0.276358 -1.392273 30 6 0 6.403536 0.251198 -0.620689 31 6 0 7.648666 0.670270 -1.189754 32 1 0 -1.535273 -2.019417 1.026505 33 1 0 -0.376973 1.023143 1.163580 34 1 0 -1.864326 0.423982 1.932568 35 1 0 -0.165978 -2.147802 -1.711272 36 1 0 -1.809387 -2.719929 -1.358781 37 1 0 -0.415361 -3.512140 -0.605507 38 1 0 -1.066910 1.224729 -1.353727 39 1 0 -2.850962 0.060755 -2.538579 40 1 0 -6.007417 -1.468687 0.964110 41 1 0 -5.253123 -0.322702 -3.115597 42 1 0 -3.519734 2.338868 2.291389 43 1 0 3.112712 -1.438322 3.192792 44 1 0 -2.623624 4.572577 -1.117850 45 1 0 5.124510 -0.935445 2.290784 46 1 0 3.117011 -0.112185 -1.424316 47 1 0 7.255025 -0.211758 1.311699 48 1 0 5.267188 0.615086 -2.421842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463821 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668648 4.289491 6.325463 0.000000 5 N 5.155645 3.660242 6.246024 2.952355 0.000000 6 N 2.575441 5.343473 8.759400 3.148495 4.814868 7 N 6.016601 4.798462 6.617038 2.801326 1.362676 8 N 7.243447 5.049721 6.482362 4.817482 2.198617 9 N 9.385265 12.879664 15.859240 9.579654 11.082016 10 C 3.912034 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743184 2.978670 6.412849 2.421378 1.458244 13 C 5.064393 2.381493 4.152692 2.433210 2.950442 14 C 3.921302 4.103214 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267596 1.361998 3.602135 3.753326 3.516749 17 C 6.308916 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278465 10.026638 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698408 21 C 6.043799 3.880714 6.165817 4.230475 1.347388 22 C 1.724365 6.036149 10.202296 5.190741 5.932497 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657022 11.188021 5.226920 6.624422 25 C 7.160300 5.445781 6.711468 4.050451 2.100844 26 C 4.724799 8.747166 12.493588 6.596297 7.748672 27 C 4.999353 8.088994 11.135776 4.943821 6.700410 28 C 6.102536 10.023944 13.601477 7.517609 8.760578 29 C 6.319481 9.453199 12.360357 6.112350 7.844975 30 C 6.795677 10.348913 13.548198 7.315953 8.810284 31 C 8.223336 11.741042 14.810929 8.540903 10.043685 32 H 2.778626 2.341794 6.096663 3.316048 4.137061 33 H 3.341909 3.897982 7.469359 2.612435 2.077573 34 H 3.490565 2.316418 6.362786 3.368110 2.063723 35 H 4.398459 4.964131 6.967426 2.554004 5.232807 36 H 4.789702 3.913714 5.479508 3.127873 5.219422 37 H 3.803963 4.607046 7.098176 3.867519 5.975321 38 H 5.274527 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883090 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490166 42 H 5.950928 3.507536 6.178952 4.903519 2.135913 43 H 2.456337 6.849922 11.162560 6.238466 6.766760 44 H 8.093214 6.449544 7.221755 4.647962 3.142443 45 H 4.454132 8.719413 12.727617 7.093157 7.995606 46 H 4.932211 7.476004 10.218725 4.019450 6.054144 47 H 6.799630 10.878258 14.591814 8.554923 9.662074 48 H 7.142311 9.930993 12.481863 6.263197 8.147729 6 7 8 9 10 6 N 0.000000 7 N 5.098546 0.000000 8 N 6.970442 2.262725 0.000000 9 N 7.635691 10.674216 12.650159 0.000000 10 C 3.247227 3.008717 4.535006 10.416181 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586757 2.448054 3.626056 10.444382 1.555467 13 C 4.697323 3.474569 4.468205 11.870335 1.542534 14 C 3.052487 5.432121 7.084475 10.150865 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542696 4.367733 4.759617 12.967197 2.584977 17 C 5.535669 3.760229 4.791143 12.277045 2.560811 18 C 1.384932 6.019299 7.781833 6.883251 4.474004 19 C 6.878147 5.297678 5.323387 14.271504 3.879441 20 C 6.873239 4.794412 5.348045 13.637169 3.858662 21 C 6.064829 2.209483 1.327574 12.259009 3.632192 22 C 2.321093 6.534609 8.004310 7.793689 4.859774 23 C 7.428950 5.449834 5.575273 14.552648 4.346410 24 C 2.463842 6.714889 8.607160 5.409099 5.579327 25 C 6.408360 1.327067 1.358938 11.695099 4.164699 26 C 3.757856 7.888459 9.665861 4.843251 6.870237 27 C 2.842627 6.515094 8.589661 4.844805 5.639265 28 C 4.895245 8.738310 10.580267 3.518583 7.969273 29 C 4.230823 7.516266 9.603090 3.519604 6.931634 30 C 5.091923 8.578074 10.557879 2.596063 8.003278 31 C 6.489617 9.704186 11.686777 1.164350 9.321738 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957927 2.747693 4.170651 9.466828 2.167435 34 H 4.075265 3.319155 3.931936 11.134906 2.198860 35 H 2.833047 5.338358 7.228897 9.375879 2.851616 36 H 4.089922 5.568706 7.053261 11.119653 2.787020 37 H 3.282590 6.432908 8.040892 10.195357 3.518846 38 H 3.801316 1.947134 4.085216 9.735282 1.947684 39 H 5.317698 3.599024 5.011924 11.585571 2.724557 40 H 7.604725 6.132478 5.880424 15.105305 4.740463 41 H 7.619026 5.367094 5.931102 14.054798 4.728656 42 H 6.418992 3.239036 2.154567 12.872223 4.037363 43 H 3.364248 7.402623 8.756317 7.762802 5.882144 44 H 7.112241 2.106055 2.154156 11.845722 5.001516 45 H 4.120757 8.301535 9.920944 5.643160 7.162971 46 H 2.462676 5.782365 7.942797 5.661710 4.860384 47 H 5.860905 9.682832 11.445799 3.501050 8.947062 48 H 4.858204 7.650186 9.798799 3.502963 7.255029 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593323 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712977 6.205054 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638759 6.242207 4.770086 2.452464 23 C 5.093242 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591966 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631042 6.185483 26 C 6.196921 6.730853 8.383475 6.644476 4.749359 27 C 5.242610 5.839999 7.099704 5.413406 4.136185 28 C 7.390584 7.856036 9.488037 7.724272 5.998895 29 C 6.607682 7.104832 8.370369 6.689975 5.524623 30 C 7.574717 8.026869 9.489838 7.751239 6.330706 31 C 8.951730 9.348254 10.790286 9.061105 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787133 3.891318 2.134659 3.677838 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653772 5.732038 3.432499 5.421964 7.064751 42 H 5.135833 2.885249 3.971677 6.450515 5.658977 43 H 4.968225 5.524527 7.246709 5.806101 3.512021 44 H 6.536661 4.482066 5.098839 7.350342 7.022419 45 H 6.384858 6.909146 8.651804 6.950492 4.881175 46 H 4.590373 5.244181 6.256796 4.654009 3.728596 47 H 8.329751 8.756531 10.470761 8.698835 6.895259 48 H 7.068121 7.532749 8.616784 7.017734 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349849 6.855402 4.591490 5.043049 22 C 6.701229 7.351366 1.374866 8.053108 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850350 1.474339 9.307501 9.221420 25 C 4.972003 4.410593 7.279359 5.656805 5.155039 26 C 9.167892 9.211532 2.517488 10.536943 10.579182 27 C 8.153783 7.632912 2.490905 9.461273 9.008464 28 C 10.364843 10.207632 3.789930 11.727265 11.589186 29 C 9.476043 8.802711 3.773090 10.767136 10.168911 30 C 10.511092 10.032138 4.287210 11.839923 11.410735 31 C 11.858175 11.251393 5.718908 13.173080 12.621010 32 H 2.750479 3.871106 4.322418 3.982835 4.839315 33 H 4.150611 4.513113 3.650920 5.485966 5.770791 34 H 2.900063 4.132128 4.823940 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373485 3.036140 5.372132 4.159163 3.877712 37 H 4.551153 4.660704 4.313693 5.515866 5.606082 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401917 43 H 7.622851 8.392990 2.219315 8.962917 9.643482 44 H 5.862602 4.970527 7.982505 6.447434 5.625537 45 H 9.291756 9.602746 2.749722 10.662281 10.943903 46 H 7.394425 6.676394 2.679860 8.657712 8.040727 47 H 11.294668 11.236332 4.664060 12.665495 12.616455 48 H 9.813427 8.882850 4.639856 11.050957 10.217118 21 22 23 24 25 21 C 0.000000 22 C 6.939877 0.000000 23 C 5.126493 8.897543 0.000000 24 C 7.829241 2.544865 9.850678 0.000000 25 C 2.098493 7.726477 5.711971 7.948392 0.000000 26 C 8.877212 3.035533 11.155168 1.407115 9.067930 27 C 7.977338 3.786963 9.813490 1.406565 7.738781 28 C 9.904029 4.421827 12.262283 2.431996 9.878274 29 C 9.103209 4.971237 11.050364 2.432367 8.668850 30 C 10.013348 5.234326 12.222434 2.813037 9.702579 31 C 11.233149 6.642328 13.495423 4.244750 10.769647 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878616 6.150667 4.666773 3.883867 34 H 2.655749 4.670651 5.116851 6.078347 4.152483 35 H 6.452474 4.889328 5.753958 4.937972 6.579965 36 H 6.207438 5.794685 4.346023 6.429292 6.650976 37 H 7.053862 4.629772 5.959652 5.384817 7.646226 38 H 3.704292 5.724640 5.156100 5.649566 3.172739 39 H 4.723206 7.343026 3.376873 7.483336 4.339571 40 H 5.104226 8.546827 2.165152 10.016717 6.404863 41 H 5.822753 9.490291 2.146821 9.898796 5.619302 42 H 1.080736 7.009630 5.209697 8.222032 3.157343 43 H 7.687293 1.079842 9.870390 2.952233 8.541918 44 H 3.143247 8.543544 6.314244 8.509141 1.081153 45 H 9.040847 2.737799 11.398052 2.167582 9.458950 46 H 7.373325 4.053388 8.911925 2.150086 7.029051 47 H 10.757151 5.080140 13.251014 3.414197 10.791288 48 H 9.418632 5.912398 11.202696 3.414756 8.755732 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419836 33 H 5.751455 4.969835 6.850360 6.206439 7.053710 34 H 7.111157 6.530306 8.327101 7.835514 8.654856 35 H 6.278472 4.732860 7.223820 5.923417 7.078354 36 H 7.726441 6.404372 8.791225 7.649925 8.764958 37 H 6.548055 5.585580 7.652550 6.843494 7.788472 38 H 6.978006 5.294880 7.828805 6.367308 7.569193 39 H 8.874042 7.086657 9.762544 8.163971 9.453058 40 H 11.187058 10.279567 12.426385 11.612948 12.629385 41 H 11.281849 9.556416 12.219911 10.639971 11.934472 42 H 9.202238 8.531753 10.309933 9.714326 10.550349 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625784 8.149230 10.322741 8.955475 10.020535 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258469 0.000000 34 H 10.015317 2.626675 1.778357 0.000000 35 H 8.323592 3.063800 4.285346 4.772424 0.000000 36 H 10.048721 2.501088 4.735473 4.551941 1.775492 37 H 9.102880 2.479090 4.868258 4.902487 1.773788 38 H 8.734734 4.050846 2.617917 3.475170 3.509057 39 H 10.603444 4.332202 4.555523 4.593097 3.573696 40 H 13.989384 4.506359 6.160431 4.656749 6.460749 41 H 13.082470 5.818785 6.625669 6.125802 5.584099 42 H 11.816756 4.953045 3.588875 2.556543 6.884706 43 H 6.650394 5.160837 4.728046 5.461433 5.941634 44 H 10.988772 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947518 7.128828 6.743554 46 H 4.604688 5.593550 4.493785 6.030743 3.873513 47 H 2.681454 8.978770 7.732679 9.162544 8.243659 48 H 2.681888 8.068778 6.699129 8.357985 6.136592 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548892 6.314824 4.798239 2.500073 4.304213 42 H 6.468419 7.229345 4.532606 5.381974 4.737901 43 H 6.825423 5.583466 6.725468 8.406025 9.388541 44 H 7.341776 8.396521 3.699606 4.735682 7.230593 45 H 8.036332 6.761511 7.502166 9.376743 11.223378 46 H 5.574408 4.970694 4.392894 6.073565 9.528897 47 H 9.776807 8.567556 8.855654 10.818035 13.326405 48 H 7.894957 7.254270 6.452390 8.137891 11.955062 41 42 43 44 45 41 H 0.000000 42 H 6.270892 0.000000 43 H 10.536962 7.685638 0.000000 44 H 5.904999 4.173174 9.360454 0.000000 45 H 11.717494 9.243596 2.261379 10.099043 0.000000 46 H 8.541891 7.991277 4.803784 7.415916 4.302299 47 H 13.269025 11.115796 4.711870 11.241899 2.453859 48 H 10.584786 10.119089 6.354712 8.923399 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375667114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2606. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2372 1762. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000632 -0.000002671 -0.000001927 2 9 0.000000410 -0.000002379 -0.000000535 3 9 -0.000000052 0.000000570 -0.000000096 4 8 -0.000000245 0.000001263 0.000000515 5 7 -0.000000081 -0.000001047 0.000002478 6 7 0.000000158 -0.000000061 -0.000001265 7 7 -0.000000502 0.000000142 0.000003456 8 7 -0.000000455 -0.000001125 0.000004638 9 7 -0.000000391 0.000002909 -0.000000046 10 6 0.000000001 -0.000000043 0.000000117 11 6 0.000000231 -0.000000401 -0.000001492 12 6 -0.000000008 -0.000001225 0.000001167 13 6 0.000000022 0.000000104 0.000000011 14 6 0.000000192 0.000000881 -0.000002527 15 6 0.000000295 -0.000000892 -0.000001464 16 6 0.000000151 -0.000001038 -0.000000363 17 6 -0.000000268 0.000001420 0.000000307 18 6 0.000000244 -0.000000834 -0.000001274 19 6 0.000000128 -0.000000929 -0.000000376 20 6 -0.000000251 0.000001597 0.000000317 21 6 -0.000000128 -0.000001973 0.000003467 22 6 0.000000499 -0.000002240 -0.000001720 23 6 -0.000000012 0.000000436 -0.000000083 24 6 0.000000110 -0.000000027 -0.000001091 25 6 -0.000000532 -0.000000037 0.000004580 26 6 0.000000322 -0.000000692 -0.000001244 27 6 -0.000000113 0.000001438 -0.000000672 28 6 0.000000131 0.000000070 -0.000001057 29 6 -0.000000214 0.000002187 -0.000000335 30 6 -0.000000124 0.000001501 -0.000000528 31 6 -0.000000283 0.000002275 -0.000000270 32 1 0.000000400 -0.000001328 -0.000001847 33 1 0.000000005 -0.000001325 0.000001256 34 1 0.000000212 -0.000002345 0.000000829 35 1 0.000000031 0.000001806 -0.000002188 36 1 0.000000153 0.000001208 -0.000002567 37 1 0.000000370 0.000000578 -0.000003616 38 1 -0.000000358 0.000001297 0.000001565 39 1 -0.000000385 0.000002333 0.000000580 40 1 0.000000325 -0.000001846 -0.000000615 41 1 -0.000000406 0.000002639 0.000000515 42 1 -0.000000023 -0.000002958 0.000003172 43 1 0.000000624 -0.000003034 -0.000001910 44 1 -0.000000781 0.000000854 0.000005387 45 1 0.000000434 -0.000001817 -0.000001637 46 1 -0.000000211 0.000001941 -0.000000460 47 1 0.000000190 -0.000000480 -0.000001169 48 1 -0.000000450 0.000003300 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005387 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000024 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= 3.55D-11 DEPred=-2.02D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-9.75681886D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 -0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 -0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 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2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 -0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 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0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? 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=-7.615595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785098 2.573019 2 9 0 -3.575947 -1.125947 1.748584 3 9 0 -7.051384 -1.125030 -1.411089 4 8 0 -0.882147 0.266434 -1.285300 5 7 0 -2.115590 2.064145 0.705490 6 7 0 1.549895 -1.023392 0.242612 7 7 0 -1.794343 2.768364 -0.416010 8 7 0 -3.442147 3.817353 0.726042 9 7 0 8.661451 1.011318 -1.651985 10 6 0 -1.571929 -0.220249 -0.149366 11 6 0 -0.893978 -1.578998 0.258538 12 6 0 -1.436426 0.809749 1.008312 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817069 -2.549941 -0.934173 15 6 0 0.478253 -1.405636 0.870549 16 6 0 -3.986882 -0.904010 0.469164 17 6 0 -3.548263 -0.266493 -1.777162 18 6 0 2.663828 -0.995033 1.065037 19 6 0 -5.327198 -1.132320 0.191432 20 6 0 -4.886032 -0.481849 -2.108334 21 6 0 -3.098637 2.706287 1.366343 22 6 0 2.423532 -1.376951 2.363750 23 6 0 -5.753534 -0.911341 -1.112617 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620976 3.804829 -0.356655 26 6 0 5.141471 -0.594476 1.261474 27 6 0 4.024914 -0.131201 -0.833869 28 6 0 6.350356 -0.188794 0.714235 29 6 0 5.229240 0.276418 -1.392254 30 6 0 6.403531 0.251207 -0.620689 31 6 0 7.648658 0.670285 -1.189755 32 1 0 -1.535274 -2.019413 1.026519 33 1 0 -0.376974 1.023146 1.163579 34 1 0 -1.864330 0.423990 1.932566 35 1 0 -0.165981 -2.147817 -1.711257 36 1 0 -1.809391 -2.719939 -1.358763 37 1 0 -0.415366 -3.512147 -0.605485 38 1 0 -1.066905 1.224719 -1.353731 39 1 0 -2.850956 0.060739 -2.538580 40 1 0 -6.007420 -1.468679 0.964111 41 1 0 -5.253117 -0.322719 -3.115601 42 1 0 -3.519733 2.338883 2.291374 43 1 0 3.112717 -1.438318 3.192796 44 1 0 -2.623612 4.572571 -1.117876 45 1 0 5.124530 -0.935546 2.290751 46 1 0 3.116988 -0.112090 -1.424282 47 1 0 7.255042 -0.211847 1.311666 48 1 0 5.267162 0.615190 -2.421809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463830 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155653 3.660243 6.246024 2.952354 0.000000 6 N 2.575441 5.343475 8.759398 3.148490 4.814864 7 N 6.016606 4.798462 6.617038 2.801325 1.362676 8 N 7.243456 5.049724 6.482367 4.817482 2.198617 9 N 9.385264 12.879662 15.859231 9.579644 11.082001 10 C 3.912037 2.904926 5.695174 1.415275 2.498960 11 C 2.852930 3.101363 6.395888 2.406074 3.868409 12 C 3.743192 2.978670 6.412849 2.421378 1.458243 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103213 6.412840 2.838925 5.066009 15 C 1.767061 4.157609 7.872741 3.048637 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516749 17 C 6.308919 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278469 10.026637 4.437265 5.686007 19 C 6.570216 2.343426 2.353921 4.888326 4.560271 20 C 7.450218 4.123955 2.364018 4.155528 4.698409 21 C 6.043809 3.880716 6.165820 4.230475 1.347388 22 C 1.724365 6.036157 10.202300 5.190741 5.932503 23 C 7.535932 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657025 11.188019 5.226914 6.624419 25 C 7.160306 5.445783 6.711472 4.050451 2.100844 26 C 4.724800 8.747178 12.493591 6.596302 7.748698 27 C 4.999352 8.088985 11.135766 4.943800 6.700370 28 C 6.102536 10.023953 13.601478 7.517611 8.760597 29 C 6.319481 9.453190 12.360345 6.112330 7.844936 30 C 6.795676 10.348913 13.548192 7.315944 8.810273 31 C 8.223335 11.741041 14.810922 8.540894 10.043672 32 H 2.778626 2.341795 6.096665 3.316048 4.137061 33 H 3.341914 3.897981 7.469360 2.612436 2.077573 34 H 3.490576 2.316417 6.362785 3.368110 2.063723 35 H 4.398456 4.964131 6.967423 2.554005 5.232807 36 H 4.789700 3.913711 5.479505 3.127874 5.219421 37 H 3.803958 4.607045 7.098174 3.867520 5.975321 38 H 5.274529 4.630905 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964490 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950939 3.507538 6.178956 4.903519 2.135913 43 H 2.456338 6.849930 11.162565 6.238466 6.766766 44 H 8.093219 6.449545 7.221759 4.647962 3.142443 45 H 4.454132 8.719432 12.727624 7.093170 7.995657 46 H 4.932210 7.475986 10.218709 4.019412 6.054073 47 H 6.799630 10.878272 14.591818 8.554930 9.662108 48 H 7.142310 9.930977 12.481847 6.263169 8.147668 6 7 8 9 10 6 N 0.000000 7 N 5.098540 0.000000 8 N 6.970438 2.262725 0.000000 9 N 7.635691 10.674196 12.650136 0.000000 10 C 3.247225 3.008716 4.535007 10.416174 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444373 1.555466 13 C 4.697321 3.474568 4.468208 11.870328 1.542534 14 C 3.052489 5.432120 7.084476 10.150870 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367732 4.759621 12.967192 2.584977 17 C 5.535665 3.760229 4.791147 12.277035 2.560811 18 C 1.384932 6.019297 7.781832 6.883250 4.474003 19 C 6.878146 5.297678 5.323391 14.271499 3.879442 20 C 6.873236 4.794412 5.348050 13.637159 3.858662 21 C 6.064827 2.209483 1.327574 12.258992 3.632193 22 C 2.321093 6.534613 8.004316 7.793689 4.859776 23 C 7.428948 5.449834 5.575278 14.552640 4.346410 24 C 2.463842 6.714883 8.607155 5.409099 5.579325 25 C 6.408354 1.327067 1.358938 11.695074 4.164699 26 C 3.757854 7.888482 9.665890 4.843251 6.870244 27 C 2.842629 6.515047 8.589611 4.844805 5.639249 28 C 4.895244 8.738327 10.580288 3.518583 7.969278 29 C 4.230824 7.516219 9.603039 3.519604 6.931619 30 C 5.091923 8.578059 10.557863 2.596063 8.003273 31 C 6.489617 9.704168 11.686757 1.164350 9.321732 32 H 3.335391 5.007076 6.147706 10.969636 2.149660 33 H 2.957925 2.747694 4.170650 9.466819 2.167435 34 H 4.075265 3.319155 3.931936 11.134901 2.198860 35 H 2.833048 5.338358 7.228897 9.375884 2.851616 36 H 4.089923 5.568705 7.053262 11.119658 2.787020 37 H 3.282594 6.432907 8.040893 10.195367 3.518846 38 H 3.801309 1.947132 4.085215 9.735266 1.947685 39 H 5.317692 3.599023 5.011928 11.585559 2.724556 40 H 7.604726 6.132478 5.880428 15.105301 4.740463 41 H 7.619022 5.367094 5.931107 14.054786 4.728656 42 H 6.418991 3.239036 2.154567 12.872208 4.037364 43 H 3.364248 7.402626 8.756323 7.762800 5.882146 44 H 7.112235 2.106055 2.154156 11.845693 5.001516 45 H 4.120754 8.301584 9.921004 5.643160 7.162987 46 H 2.462679 5.782283 7.942712 5.661710 4.860355 47 H 5.860903 9.682865 11.445841 3.501049 8.947072 48 H 4.858206 7.650113 9.798718 3.502963 7.255006 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511116 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480238 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859826 5.851425 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638765 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204377 6.558388 24 C 4.961558 5.591965 7.085294 5.364140 3.597617 25 C 5.687404 3.498113 4.296535 6.631042 6.185483 26 C 6.196920 6.730874 8.383481 6.644464 4.749358 27 C 5.242611 5.839970 7.099690 5.413425 4.136186 28 C 7.390582 7.856051 9.488040 7.724263 5.998894 29 C 6.607683 7.104805 8.370356 6.689992 5.524623 30 C 7.574717 8.026863 9.489833 7.751243 6.330706 31 C 8.951730 9.348246 10.790280 9.061110 7.743966 32 H 1.093170 2.830947 2.645480 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238849 2.426518 2.755106 3.806115 3.775408 39 H 3.787132 3.891318 2.134659 3.677835 4.985584 40 H 5.163070 5.107561 3.433475 5.631373 6.486655 41 H 5.653771 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971679 6.450516 5.658980 43 H 4.968226 5.524534 7.246713 5.806099 3.512022 44 H 6.536661 4.482065 5.098841 7.350342 7.022418 45 H 6.384854 6.909186 8.651816 6.950468 4.881173 46 H 4.590376 5.244128 6.256772 4.654044 3.728597 47 H 8.329749 8.756557 10.470769 8.698819 6.895258 48 H 7.068123 7.532707 8.616764 7.017762 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824677 4.349851 6.855403 4.591493 5.043052 22 C 6.701234 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850345 1.474339 9.307501 9.221416 25 C 4.972005 4.410596 7.279357 5.656808 5.155043 26 C 9.167900 9.211534 2.517488 10.536949 10.579183 27 C 8.153772 7.632897 2.490905 9.461263 9.008451 28 C 10.364848 10.207632 3.789930 11.727269 11.589185 29 C 9.476032 8.802696 3.773090 10.767125 10.168897 30 C 10.511088 10.032130 4.287209 11.839920 11.410727 31 C 11.858170 11.251384 5.718907 13.173075 12.621001 32 H 2.750481 3.871108 4.322418 3.982837 4.839316 33 H 4.150611 4.513114 3.650922 5.485966 5.770791 34 H 2.900061 4.132127 4.823945 4.176734 5.126412 35 H 4.571715 3.870860 4.128504 5.593713 5.021156 36 H 3.373482 3.036138 5.372131 4.159160 3.877709 37 H 4.551151 4.660702 4.313693 5.515864 5.606079 38 H 4.047307 2.925772 4.969518 5.108156 4.250592 39 H 3.356723 1.083086 6.671848 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749004 4.831333 7.131291 4.441389 5.401920 43 H 7.622857 8.392991 2.219315 8.962923 9.643485 44 H 5.862604 4.970530 7.982502 6.447437 5.625541 45 H 9.291770 9.602754 2.749721 10.662293 10.943909 46 H 7.394406 6.676371 2.679861 8.657695 8.040708 47 H 11.294678 11.236336 4.664060 12.665503 12.616457 48 H 9.813410 8.882828 4.639856 11.050940 10.217099 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829238 2.544865 9.850675 0.000000 25 C 2.098493 7.726481 5.711975 7.948384 0.000000 26 C 8.877241 3.035534 11.155171 1.407115 9.067955 27 C 7.977296 3.786962 9.813479 1.406565 7.738729 28 C 9.904050 4.421827 12.262284 2.431996 9.878291 29 C 9.103166 4.971236 11.050352 2.432367 8.668797 30 C 10.013336 5.234325 12.222428 2.813037 9.702560 31 C 11.233133 6.642327 13.495416 4.244750 10.769625 32 H 4.989171 4.227658 4.857720 5.705385 6.083889 33 H 3.206482 3.878622 6.150667 4.666772 3.883867 34 H 2.655749 4.670660 5.116850 6.078349 4.152483 35 H 6.452474 4.889325 5.753955 4.937972 6.579965 36 H 6.207438 5.794683 4.346019 6.429293 6.650976 37 H 7.053862 4.629769 5.959649 5.384820 7.646226 38 H 3.704292 5.724640 5.156101 5.649559 3.172738 39 H 4.723208 7.343025 3.376873 7.483329 4.339573 40 H 5.104229 8.546834 2.165152 10.016718 6.404866 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009640 5.209700 8.222031 3.157343 43 H 7.687301 1.079842 9.870394 2.952232 8.541922 44 H 3.143247 8.543546 6.314248 8.509132 1.081153 45 H 9.040904 2.737801 11.398060 2.167582 9.459005 46 H 7.373251 4.053386 8.911908 2.150086 7.028963 47 H 10.757191 5.080141 13.251019 3.414197 10.791326 48 H 9.418565 5.912396 11.202679 3.414756 8.755648 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751480 4.969802 6.850378 6.206409 7.053704 34 H 7.111180 6.530283 8.327118 7.835492 8.654853 35 H 6.278459 4.732880 7.223810 5.923435 7.078357 36 H 7.726429 6.404389 8.791216 7.649941 8.764961 37 H 6.548036 5.585611 7.652537 6.843523 7.788480 38 H 6.978016 5.294847 7.828810 6.367275 7.569180 39 H 8.874041 7.086640 9.762541 8.163954 9.453048 40 H 11.187065 10.279558 12.426390 11.612939 12.629383 41 H 11.281848 9.556403 12.219908 10.639957 11.934463 42 H 9.202268 8.531715 10.309955 9.714288 10.550339 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625809 8.149174 10.322758 8.955417 10.020513 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370989 3.258467 0.000000 34 H 10.015313 2.626674 1.778357 0.000000 35 H 8.323596 3.063800 4.285348 4.772424 0.000000 36 H 10.048725 2.501089 4.735473 4.551939 1.775492 37 H 9.102890 2.479090 4.868259 4.902487 1.773788 38 H 8.734720 4.050845 2.617917 3.475169 3.509058 39 H 10.603432 4.332203 4.555524 4.593096 3.573692 40 H 13.989381 4.506361 6.160430 4.656748 6.460746 41 H 13.082459 5.818786 6.625670 6.125801 5.584095 42 H 11.816744 4.953047 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728051 5.461443 5.941631 44 H 10.988746 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864841 5.947565 7.128871 6.743528 46 H 4.604688 5.593554 4.493724 6.030699 3.873554 47 H 2.681454 8.978767 7.732710 9.162573 8.243642 48 H 2.681888 8.068781 6.699082 8.357949 6.136622 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437530 0.000000 40 H 4.958311 6.157148 6.085678 4.956938 0.000000 41 H 4.548889 6.314821 4.798241 2.500074 4.304213 42 H 6.468419 7.229346 4.532606 5.381976 4.737905 43 H 6.825421 5.583464 6.725467 8.406024 9.388549 44 H 7.341776 8.396521 3.699605 4.735685 7.230596 45 H 8.036309 6.761472 7.502191 9.376748 11.223392 46 H 5.574440 4.970749 4.392835 6.073540 9.528881 47 H 9.776792 8.567532 8.855669 10.818036 13.326415 48 H 7.894982 7.254314 6.452342 8.137867 11.955048 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685648 0.000000 44 H 5.905003 4.173174 9.360456 0.000000 45 H 11.717497 9.243655 2.261384 10.099098 0.000000 46 H 8.541872 7.991210 4.803780 7.415822 4.302299 47 H 13.269025 11.115836 4.711872 11.241936 2.453860 48 H 10.584766 10.119028 6.354708 8.923307 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376797087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3591 3035. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1457 732. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000620 -0.000002821 -0.000001970 2 9 0.000000404 -0.000002351 -0.000000681 3 9 -0.000000068 0.000000567 -0.000000110 4 8 -0.000000257 0.000001239 0.000000549 5 7 -0.000000394 -0.000001019 0.000002646 6 7 0.000000213 -0.000000165 -0.000001270 7 7 -0.000000292 0.000000375 0.000003485 8 7 -0.000000442 -0.000001383 0.000004870 9 7 -0.000000334 0.000002922 -0.000000086 10 6 -0.000000029 -0.000000085 -0.000000055 11 6 0.000000264 -0.000000460 -0.000001481 12 6 -0.000000022 -0.000001396 0.000001189 13 6 -0.000000042 0.000000076 0.000000185 14 6 0.000000187 0.000000925 -0.000002469 15 6 0.000000175 -0.000000735 -0.000001391 16 6 0.000000253 -0.000001017 -0.000000321 17 6 -0.000000135 0.000001435 0.000000373 18 6 0.000000352 -0.000000806 -0.000001428 19 6 0.000000232 -0.000000930 -0.000000319 20 6 -0.000000214 0.000001636 0.000000201 21 6 -0.000000143 -0.000001826 0.000003563 22 6 0.000000484 -0.000002116 -0.000001743 23 6 -0.000000173 0.000000381 0.000000014 24 6 0.000000162 -0.000000041 -0.000001046 25 6 -0.000000569 -0.000000036 0.000004272 26 6 0.000000123 -0.000000699 -0.000001299 27 6 -0.000000086 0.000001383 -0.000000527 28 6 0.000000136 0.000000079 -0.000001044 29 6 -0.000000243 0.000002182 -0.000000389 30 6 -0.000000119 0.000001511 -0.000000571 31 6 -0.000000337 0.000002256 -0.000000205 32 1 0.000000378 -0.000001318 -0.000001855 33 1 0.000000046 -0.000001320 0.000001241 34 1 0.000000217 -0.000002316 0.000000831 35 1 0.000000033 0.000001789 -0.000002201 36 1 0.000000175 0.000001199 -0.000002566 37 1 0.000000384 0.000000580 -0.000003632 38 1 -0.000000385 0.000001290 0.000001541 39 1 -0.000000400 0.000002351 0.000000539 40 1 0.000000314 -0.000001844 -0.000000633 41 1 -0.000000410 0.000002647 0.000000480 42 1 0.000000079 -0.000002922 0.000003023 43 1 0.000000627 -0.000003045 -0.000001844 44 1 -0.000000784 0.000000860 0.000005393 45 1 0.000000455 -0.000001777 -0.000001645 46 1 -0.000000207 0.000001925 -0.000000479 47 1 0.000000207 -0.000000458 -0.000001156 48 1 -0.000000433 0.000003276 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005393 RMS 0.000001478 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 0.000000042 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= -4.18D-11 DEPred=-7.62D-12 R= 5.49D+00 Trust test= 5.49D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.40317257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40660 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 D11 1.10063 -0.00000 0.00000 -0.00000 -0.00000 1.10063 D12 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D13 2.12956 0.00000 0.00000 -0.00000 -0.00000 2.12956 D14 -2.06334 0.00000 0.00000 -0.00001 -0.00001 -2.06334 D15 -0.00690 -0.00000 0.00000 -0.00001 -0.00001 -0.00691 D16 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D17 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D18 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D19 0.02356 0.00000 0.00000 0.00000 0.00000 0.02357 D20 -0.00768 -0.00000 0.00000 -0.00000 -0.00000 -0.00768 D21 -3.11203 -0.00000 0.00000 -0.00000 -0.00000 -3.11203 D22 0.00500 0.00000 0.00000 0.00000 0.00000 0.00500 D23 -3.13435 0.00000 0.00000 -0.00000 -0.00000 -3.13435 D24 0.00611 0.00000 0.00000 0.00000 0.00000 0.00611 D25 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D26 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92237 0.00000 0.00000 0.00000 0.00000 -0.92236 D31 1.25290 0.00000 0.00000 0.00001 0.00001 1.25291 D32 -2.98311 0.00000 0.00000 0.00000 0.00000 -2.98310 D33 -2.99005 -0.00000 0.00000 0.00000 0.00000 -2.99005 D34 -0.81478 0.00000 0.00000 0.00001 0.00001 -0.81478 D35 1.23239 -0.00000 0.00000 0.00000 0.00000 1.23240 D36 1.17194 0.00000 0.00000 0.00001 0.00001 1.17194 D37 -2.93598 0.00000 0.00000 0.00001 0.00001 -2.93597 D38 -0.88880 0.00000 0.00000 0.00001 0.00001 -0.88880 D39 1.14987 0.00000 0.00000 0.00000 0.00000 1.14987 D40 -0.93643 -0.00000 0.00000 0.00000 0.00000 -0.93642 D41 -3.03654 0.00000 0.00000 0.00000 0.00000 -3.03653 D42 -3.08646 0.00000 0.00000 0.00000 0.00000 -3.08645 D43 1.11043 0.00000 0.00000 0.00000 0.00000 1.11044 D44 -0.98968 0.00000 0.00000 0.00000 0.00000 -0.98968 D45 -0.97639 0.00000 0.00000 0.00000 0.00000 -0.97639 D46 -3.06268 -0.00000 0.00000 0.00000 0.00000 -3.06268 D47 1.12039 0.00000 0.00000 0.00000 0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 -0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 -0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 -0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96328 -0.00000 0.00000 -0.00001 -0.00001 1.96327 D64 -1.21808 -0.00000 0.00000 -0.00001 -0.00001 -1.21808 D65 -2.13020 0.00000 0.00000 -0.00001 -0.00001 -2.13021 D66 0.97163 -0.00000 0.00000 -0.00001 -0.00001 0.97162 D67 -0.07371 0.00000 0.00000 -0.00001 -0.00001 -0.07371 D68 3.02812 -0.00000 0.00000 -0.00001 -0.00001 3.02812 D69 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D70 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D71 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D72 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D73 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D74 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12971 -0.00000 0.00000 -0.00000 -0.00000 -3.12971 D77 -3.13884 0.00000 0.00000 -0.00000 -0.00000 -3.13884 D78 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D79 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D80 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D81 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D82 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D83 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D87 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D88 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D89 -3.07696 -0.00000 0.00000 -0.00004 -0.00004 -3.07700 D90 0.06529 -0.00000 0.00000 -0.00004 -0.00004 0.06524 D91 0.06718 -0.00000 0.00000 -0.00005 -0.00005 0.06713 D92 -3.07376 -0.00000 0.00000 -0.00005 -0.00005 -3.07381 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 0.00000 -0.00001 -0.00001 0.00815 D103 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13408 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13531 0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.803610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785099 2.573008 2 9 0 -3.575938 -1.125955 1.748581 3 9 0 -7.051388 -1.125028 -1.411078 4 8 0 -0.882152 0.266445 -1.285305 5 7 0 -2.115592 2.064144 0.705500 6 7 0 1.549897 -1.023392 0.242603 7 7 0 -1.794349 2.768371 -0.415996 8 7 0 -3.442159 3.817345 0.726064 9 7 0 8.661464 1.011296 -1.651979 10 6 0 -1.571930 -0.220245 -0.149372 11 6 0 -0.893977 -1.578995 0.258523 12 6 0 -1.436424 0.809747 1.008312 13 6 0 -3.058004 -0.467617 -0.480734 14 6 0 -0.817063 -2.549930 -0.934194 15 6 0 0.478253 -1.405635 0.870538 16 6 0 -3.986879 -0.904012 0.469164 17 6 0 -3.548269 -0.266482 -1.777160 18 6 0 2.663828 -0.995031 1.065033 19 6 0 -5.327196 -1.132323 0.191436 20 6 0 -4.886040 -0.481839 -2.108328 21 6 0 -3.098640 2.706278 1.366358 22 6 0 2.423528 -1.376948 2.363745 23 6 0 -5.753537 -0.911338 -1.112610 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620990 3.804830 -0.356635 26 6 0 5.141461 -0.594426 1.261493 27 6 0 4.024931 -0.131255 -0.833887 28 6 0 6.350349 -0.188750 0.714255 29 6 0 5.229259 0.276358 -1.392271 30 6 0 6.403538 0.251196 -0.620686 31 6 0 7.648669 0.670268 -1.189750 32 1 0 -1.535273 -2.019417 1.026501 33 1 0 -0.376971 1.023145 1.163575 34 1 0 -1.864322 0.423983 1.932566 35 1 0 -0.165976 -2.147799 -1.711275 36 1 0 -1.809385 -2.719928 -1.358785 37 1 0 -0.415358 -3.512137 -0.605512 38 1 0 -1.066913 1.224730 -1.353731 39 1 0 -2.850966 0.060755 -2.538580 40 1 0 -6.007414 -1.468687 0.964116 41 1 0 -5.253128 -0.322704 -3.115593 42 1 0 -3.519732 2.338866 2.291389 43 1 0 3.112709 -1.438319 3.192793 44 1 0 -2.623631 4.572576 -1.117852 45 1 0 5.124509 -0.935448 2.290785 46 1 0 3.117013 -0.112182 -1.424315 47 1 0 7.255026 -0.211763 1.311702 48 1 0 5.267192 0.615088 -2.421839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463815 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668650 4.289490 6.325464 0.000000 5 N 5.155644 3.660241 6.246024 2.952355 0.000000 6 N 2.575441 5.343470 8.759401 3.148499 4.814868 7 N 6.016601 4.798461 6.617039 2.801327 1.362676 8 N 7.243446 5.049718 6.482358 4.817481 2.198617 9 N 9.385265 12.879661 15.859244 9.579659 11.082018 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743183 2.978669 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950442 14 C 3.921303 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157601 7.872739 3.048641 4.335278 16 C 5.267592 1.361998 3.602135 3.753325 3.516748 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278460 10.026637 4.437272 5.686006 19 C 6.570204 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698409 21 C 6.043797 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036143 10.202293 5.190744 5.932495 23 C 7.535923 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657019 11.188023 5.226924 6.624422 25 C 7.160299 5.445779 6.711466 4.050451 2.100844 26 C 4.724799 8.747161 12.493589 6.596302 7.748673 27 C 4.999353 8.088991 11.135779 4.943825 6.700411 28 C 6.102536 10.023939 13.601479 7.517614 8.760580 29 C 6.319481 9.453197 12.360361 6.112355 7.844976 30 C 6.795677 10.348910 13.548202 7.315958 8.810285 31 C 8.223336 11.741040 14.810933 8.540908 10.043687 32 H 2.778626 2.341792 6.096659 3.316048 4.137062 33 H 3.341910 3.897981 7.469359 2.612434 2.077573 34 H 3.490561 2.316417 6.362786 3.368110 2.063723 35 H 4.398460 4.964133 6.967430 2.554003 5.232807 36 H 4.789702 3.913717 5.479511 3.127872 5.219423 37 H 3.803964 4.607048 7.098178 3.867518 5.975321 38 H 5.274529 4.630904 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964476 2.577775 2.617161 5.859939 5.262515 41 H 8.406660 5.207530 2.604387 4.775194 5.490167 42 H 5.950923 3.507533 6.178950 4.903518 2.135913 43 H 2.456337 6.849914 11.162556 6.238469 6.766757 44 H 8.093215 6.449542 7.221752 4.647962 3.142443 45 H 4.454132 8.719407 12.727616 7.093162 7.995607 46 H 4.932211 7.476002 10.218729 4.019454 6.054144 47 H 6.799630 10.878253 14.591815 8.554928 9.662075 48 H 7.142311 9.930991 12.481869 6.263201 8.147730 6 7 8 9 10 6 N 0.000000 7 N 5.098548 0.000000 8 N 6.970444 2.262725 0.000000 9 N 7.635691 10.674221 12.650165 0.000000 10 C 3.247228 3.008717 4.535005 10.416183 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586756 2.448054 3.626055 10.444381 1.555467 13 C 4.697324 3.474569 4.468202 11.870338 1.542534 14 C 3.052487 5.432121 7.084474 10.150863 2.571615 15 C 1.299551 4.923638 6.532229 8.897729 2.578491 16 C 5.542695 4.367732 4.759614 12.967198 2.584976 17 C 5.535671 3.760231 4.791141 12.277050 2.560811 18 C 1.384932 6.019300 7.781833 6.883251 4.474004 19 C 6.878146 5.297678 5.323383 14.271506 3.879441 20 C 6.873241 4.794414 5.348042 13.637176 3.858662 21 C 6.064830 2.209483 1.327574 12.259012 3.632191 22 C 2.321093 6.534609 8.004308 7.793689 4.859773 23 C 7.428951 5.449835 5.575270 14.552652 4.346410 24 C 2.463842 6.714892 8.607162 5.409099 5.579329 25 C 6.408362 1.327067 1.358938 11.695106 4.164698 26 C 3.757856 7.888462 9.665864 4.843251 6.870238 27 C 2.842627 6.515096 8.589663 4.844805 5.639267 28 C 4.895245 8.738314 10.580271 3.518583 7.969275 29 C 4.230823 7.516269 9.603093 3.519604 6.931636 30 C 5.091923 8.578078 10.557883 2.596063 8.003280 31 C 6.489617 9.704191 11.686783 1.164350 9.321740 32 H 3.335391 5.007077 6.147704 10.969636 2.149660 33 H 2.957926 2.747693 4.170652 9.466826 2.167434 34 H 4.075262 3.319155 3.931936 11.134903 2.198860 35 H 2.833047 5.338359 7.228896 9.375879 2.851616 36 H 4.089921 5.568707 7.053260 11.119652 2.787020 37 H 3.282588 6.432909 8.040891 10.195354 3.518846 38 H 3.801320 1.947136 4.085216 9.735288 1.947684 39 H 5.317702 3.599025 5.011923 11.585579 2.724557 40 H 7.604724 6.132478 5.880420 15.105305 4.740463 41 H 7.619029 5.367096 5.931099 14.054806 4.728656 42 H 6.418990 3.239036 2.154567 12.872223 4.037362 43 H 3.364248 7.402622 8.756315 7.762803 5.882143 44 H 7.112245 2.106055 2.154156 11.845732 5.001516 45 H 4.120757 8.301538 9.920947 5.643160 7.162973 46 H 2.462676 5.782367 7.942798 5.661710 4.860385 47 H 5.860905 9.682836 11.445804 3.501050 8.947064 48 H 4.858204 7.650189 9.798802 3.502963 7.255031 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837472 4.511112 17 C 3.593322 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859830 5.851420 20 C 4.768889 4.825090 2.447648 4.712978 6.205053 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638756 6.242206 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591965 7.085297 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196921 6.730852 8.383476 6.644475 4.749359 27 C 5.242610 5.839998 7.099706 5.413406 4.136185 28 C 7.390584 7.856036 9.488038 7.724271 5.998895 29 C 6.607682 7.104831 8.370372 6.689974 5.524623 30 C 7.574717 8.026869 9.489840 7.751238 6.330706 31 C 8.951730 9.348253 10.790289 9.061104 7.743966 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166675 2.591573 34 H 2.784944 1.089108 2.836167 4.261364 3.156432 35 H 2.175691 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677838 4.985588 40 H 5.163068 5.107560 3.433475 5.631377 6.486649 41 H 5.653771 5.732039 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658974 43 H 4.968225 5.524524 7.246707 5.806101 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022420 45 H 6.384858 6.909145 8.651804 6.950491 4.881175 46 H 4.590373 5.244179 6.256798 4.654009 3.728596 47 H 8.329751 8.756530 10.470763 8.698833 6.895259 48 H 7.068121 7.532748 8.616787 7.017734 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349847 6.855401 4.591488 5.043048 22 C 6.701225 7.351366 1.374866 8.053104 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850353 1.474339 9.307500 9.221423 25 C 4.972000 4.410592 7.279361 5.656802 5.155037 26 C 9.167890 9.211535 2.517488 10.536942 10.579185 27 C 8.153783 7.632916 2.490905 9.461274 9.008469 28 C 10.364842 10.207636 3.789930 11.727264 11.589189 29 C 9.476043 8.802716 3.773090 10.767137 10.168917 30 C 10.511091 10.032143 4.287210 11.839924 11.410740 31 C 11.858175 11.251399 5.718908 13.173081 12.621016 32 H 2.750477 3.871104 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650918 5.485966 5.770791 34 H 2.900063 4.132129 4.823936 4.176735 5.126414 35 H 4.571719 3.870866 4.128505 5.593719 5.021163 36 H 3.373489 3.036141 5.372131 4.159167 3.877714 37 H 4.551154 4.660705 4.313691 5.515868 5.606083 38 H 4.047306 2.925770 4.969526 5.108155 4.250591 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748998 4.831329 7.131285 4.441383 5.401914 43 H 7.622847 8.392989 2.219315 8.962911 9.643481 44 H 5.862600 4.970526 7.982509 6.447431 5.625535 45 H 9.291753 9.602749 2.749722 10.662278 10.943905 46 H 7.394426 6.676399 2.679860 8.657714 8.040733 47 H 11.294666 11.236336 4.664059 12.665494 12.616458 48 H 9.813428 8.882856 4.639856 11.050959 10.217125 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829241 2.544865 9.850679 0.000000 25 C 2.098493 7.726477 5.711969 7.948395 0.000000 26 C 8.877213 3.035533 11.155169 1.407115 9.067934 27 C 7.977339 3.786963 9.813493 1.406565 7.738785 28 C 9.904030 4.421827 12.262285 2.431996 9.878279 29 C 9.103210 4.971237 11.050368 2.432367 8.668855 30 C 10.013349 5.234326 12.222437 2.813037 9.702584 31 C 11.233151 6.642327 13.495427 4.244750 10.769654 32 H 4.989169 4.227658 4.857714 5.705385 6.083888 33 H 3.206484 3.878614 6.150667 4.666771 3.883868 34 H 2.655749 4.670645 5.116852 6.078343 4.152483 35 H 6.452473 4.889329 5.753962 4.937972 6.579965 36 H 6.207439 5.794685 4.346026 6.429292 6.650975 37 H 7.053861 4.629772 5.959653 5.384815 7.646225 38 H 3.704293 5.724643 5.156100 5.649571 3.172739 39 H 4.723206 7.343028 3.376873 7.483341 4.339570 40 H 5.104223 8.546822 2.165152 10.016715 6.404860 41 H 5.822751 9.490291 2.146821 9.898800 5.619300 42 H 1.080736 7.009625 5.209694 8.222030 3.157344 43 H 7.687289 1.079842 9.870387 2.952233 8.541917 44 H 3.143247 8.543545 6.314242 8.509147 1.081153 45 H 9.040847 2.737799 11.398051 2.167582 9.458955 46 H 7.373325 4.053388 8.911929 2.150086 7.029054 47 H 10.757153 5.080140 13.251015 3.414197 10.791295 48 H 9.418633 5.912398 11.202701 3.414756 8.755737 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159713 8.101350 7.541878 8.419835 33 H 5.751454 4.969832 6.850359 6.206436 7.053709 34 H 7.111153 6.530302 8.327097 7.835510 8.654852 35 H 6.278472 4.732860 7.223820 5.923417 7.078354 36 H 7.726440 6.404372 8.791224 7.649925 8.764957 37 H 6.548052 5.585578 7.652547 6.843492 7.788470 38 H 6.978011 5.294885 7.828810 6.367313 7.569199 39 H 8.874047 7.086664 9.762550 8.163978 9.453065 40 H 11.187054 10.279566 12.426383 11.612948 12.629384 41 H 11.281853 9.556422 12.219916 10.639978 11.934479 42 H 9.202236 8.531751 10.309932 9.714326 10.550348 43 H 2.925390 4.330671 4.264608 5.333170 5.312875 44 H 9.625791 8.149235 10.322749 8.955482 10.020543 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370995 3.258471 0.000000 34 H 10.015314 2.626677 1.778357 0.000000 35 H 8.323591 3.063800 4.285344 4.772423 0.000000 36 H 10.048720 2.501088 4.735473 4.551943 1.775492 37 H 9.102877 2.479090 4.868257 4.902487 1.773788 38 H 8.734740 4.050846 2.617916 3.475170 3.509056 39 H 10.603451 4.332201 4.555523 4.593098 3.573698 40 H 13.989384 4.506356 6.160430 4.656749 6.460751 41 H 13.082478 5.818782 6.625669 6.125802 5.584102 42 H 11.816756 4.953044 3.588876 2.556543 6.884705 43 H 6.650394 5.160837 4.728044 5.461427 5.941635 44 H 10.988781 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864845 5.947519 7.128824 6.743554 46 H 4.604688 5.593550 4.493781 6.030740 3.873514 47 H 2.681454 8.978769 7.732678 9.162540 8.243658 48 H 2.681888 8.068778 6.699125 8.357981 6.136592 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958319 6.157152 6.085677 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468420 7.229344 4.532606 5.381973 4.737898 43 H 6.825423 5.583467 6.725471 8.406027 9.388534 44 H 7.341775 8.396520 3.699606 4.735681 7.230590 45 H 8.036331 6.761508 7.502172 9.376748 11.223374 46 H 5.574409 4.970692 4.392898 6.073572 9.528897 47 H 9.776806 8.567553 8.855660 10.818041 13.326402 48 H 7.894957 7.254268 6.452395 8.137899 11.955064 41 42 43 44 45 41 H 0.000000 42 H 6.270890 0.000000 43 H 10.536962 7.685632 0.000000 44 H 5.904997 4.173174 9.360455 0.000000 45 H 11.717497 9.243595 2.261379 10.099050 0.000000 46 H 8.541897 7.991275 4.803784 7.415920 4.302299 47 H 13.269030 11.115795 4.711871 11.241907 2.453859 48 H 10.584794 10.119089 6.354712 8.923406 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691313 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376491269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1352 327. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000569 -0.000002539 -0.000001915 2 9 0.000000361 -0.000002387 -0.000000517 3 9 -0.000000054 0.000000576 -0.000000092 4 8 -0.000000191 0.000001251 0.000000496 5 7 0.000000061 -0.000001123 0.000002615 6 7 0.000000086 0.000000035 -0.000001171 7 7 -0.000000613 0.000000028 0.000003211 8 7 -0.000000370 -0.000001118 0.000004500 9 7 -0.000000424 0.000002903 -0.000000016 10 6 0.000000015 -0.000000048 0.000000226 11 6 0.000000214 -0.000000358 -0.000001448 12 6 0.000000083 -0.000001188 0.000001174 13 6 0.000000001 0.000000113 -0.000000129 14 6 0.000000199 0.000000845 -0.000002572 15 6 0.000000411 -0.000001050 -0.000001566 16 6 0.000000097 -0.000001078 -0.000000295 17 6 -0.000000313 0.000001421 0.000000282 18 6 0.000000202 -0.000000812 -0.000001273 19 6 0.000000114 -0.000000919 -0.000000382 20 6 -0.000000280 0.000001577 0.000000357 21 6 -0.000000203 -0.000001942 0.000003321 22 6 0.000000550 -0.000002347 -0.000001713 23 6 0.000000059 0.000000453 -0.000000130 24 6 0.000000110 -0.000000023 -0.000001116 25 6 -0.000000577 0.000000121 0.000004854 26 6 0.000000382 -0.000000681 -0.000001253 27 6 -0.000000134 0.000001460 -0.000000719 28 6 0.000000099 0.000000043 -0.000001009 29 6 -0.000000242 0.000002170 -0.000000294 30 6 -0.000000121 0.000001497 -0.000000518 31 6 -0.000000233 0.000002291 -0.000000326 32 1 0.000000436 -0.000001318 -0.000001856 33 1 -0.000000001 -0.000001311 0.000001265 34 1 0.000000207 -0.000002354 0.000000808 35 1 0.000000029 0.000001821 -0.000002178 36 1 0.000000136 0.000001215 -0.000002571 37 1 0.000000354 0.000000582 -0.000003608 38 1 -0.000000356 0.000001316 0.000001592 39 1 -0.000000367 0.000002329 0.000000606 40 1 0.000000326 -0.000001849 -0.000000611 41 1 -0.000000418 0.000002636 0.000000526 42 1 -0.000000063 -0.000002973 0.000003222 43 1 0.000000649 -0.000003028 -0.000001932 44 1 -0.000000772 0.000000811 0.000005409 45 1 0.000000425 -0.000001820 -0.000001625 46 1 -0.000000194 0.000001938 -0.000000450 47 1 0.000000196 -0.000000469 -0.000001175 48 1 -0.000000447 0.000003304 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005409 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000044 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= 1.86D-11 DEPred=-8.80D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.84098127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 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2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -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=-1.134519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785101 2.573020 2 9 0 -3.575948 -1.125945 1.748585 3 9 0 -7.051385 -1.125029 -1.411088 4 8 0 -0.882146 0.266430 -1.285300 5 7 0 -2.115587 2.064145 0.705488 6 7 0 1.549894 -1.023393 0.242613 7 7 0 -1.794339 2.768362 -0.416013 8 7 0 -3.442142 3.817355 0.726038 9 7 0 8.661448 1.011327 -1.651983 10 6 0 -1.571929 -0.220251 -0.149366 11 6 0 -0.893979 -1.578999 0.258539 12 6 0 -1.436424 0.809749 1.008311 13 6 0 -3.058003 -0.467622 -0.480732 14 6 0 -0.817070 -2.549944 -0.934170 15 6 0 0.478253 -1.405638 0.870550 16 6 0 -3.986882 -0.904009 0.469165 17 6 0 -3.548262 -0.266495 -1.777162 18 6 0 2.663828 -0.995034 1.065038 19 6 0 -5.327199 -1.132318 0.191433 20 6 0 -4.886032 -0.481850 -2.108334 21 6 0 -3.098633 2.706289 1.366340 22 6 0 2.423533 -1.376953 2.363750 23 6 0 -5.753535 -0.911340 -1.112616 24 6 0 3.958283 -0.571921 0.500205 25 6 0 -2.620972 3.804828 -0.356659 26 6 0 5.141472 -0.594483 1.261472 27 6 0 4.024911 -0.131192 -0.833866 28 6 0 6.350356 -0.188799 0.714233 29 6 0 5.229236 0.276429 -1.392251 30 6 0 6.403529 0.251211 -0.620688 31 6 0 7.648655 0.670291 -1.189753 32 1 0 -1.535275 -2.019413 1.026521 33 1 0 -0.376972 1.023144 1.163578 34 1 0 -1.864329 0.423991 1.932565 35 1 0 -0.165982 -2.147821 -1.711255 36 1 0 -1.809392 -2.719942 -1.358760 37 1 0 -0.415368 -3.512150 -0.605481 38 1 0 -1.066904 1.224715 -1.353733 39 1 0 -2.850955 0.060736 -2.538580 40 1 0 -6.007421 -1.468675 0.964112 41 1 0 -5.253116 -0.322721 -3.115601 42 1 0 -3.519730 2.338886 2.291372 43 1 0 3.112717 -1.438321 3.192796 44 1 0 -2.623607 4.572569 -1.117881 45 1 0 5.124532 -0.935560 2.290746 46 1 0 3.116984 -0.112076 -1.424277 47 1 0 7.255043 -0.211857 1.311662 48 1 0 5.267156 0.615208 -2.421804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463832 0.000000 3 F 8.794696 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155656 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343475 8.759398 3.148489 4.814862 7 N 6.016608 4.798463 6.617038 2.801325 1.362676 8 N 7.243458 5.049725 6.482369 4.817482 2.198617 9 N 9.385264 12.879661 15.859230 9.579641 11.081993 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743194 2.978670 6.412850 2.421378 1.458244 13 C 5.064399 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103214 6.412840 2.838924 5.066009 15 C 1.767061 4.157610 7.872742 3.048637 4.335279 16 C 5.267604 1.361998 3.602135 3.753326 3.516750 17 C 6.308920 3.629093 3.625322 2.762989 3.694318 18 C 2.553012 6.278469 10.026637 4.437264 5.686006 19 C 6.570218 2.343426 2.353921 4.888326 4.560272 20 C 7.450219 4.123955 2.364018 4.155527 4.698409 21 C 6.043812 3.880717 6.165821 4.230475 1.347388 22 C 1.724365 6.036158 10.202301 5.190741 5.932504 23 C 7.535933 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657025 11.188019 5.226913 6.624416 25 C 7.160308 5.445784 6.711473 4.050451 2.100844 26 C 4.724800 8.747179 12.493591 6.596302 7.748698 27 C 4.999352 8.088983 11.135764 4.943795 6.700361 28 C 6.102536 10.023954 13.601477 7.517610 8.760595 29 C 6.319480 9.453188 12.360343 6.112326 7.844926 30 C 6.795676 10.348912 13.548191 7.315942 8.810267 31 C 8.223335 11.741040 14.810920 8.540891 10.043665 32 H 2.778626 2.341796 6.096666 3.316048 4.137061 33 H 3.341916 3.897982 7.469360 2.612436 2.077573 34 H 3.490578 2.316418 6.362785 3.368110 2.063723 35 H 4.398455 4.964131 6.967423 2.554004 5.232807 36 H 4.789699 3.913712 5.479505 3.127874 5.219421 37 H 3.803957 4.607046 7.098174 3.867519 5.975321 38 H 5.274530 4.630905 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507869 2.342910 3.883090 40 H 6.964491 2.577775 2.617161 5.859939 5.262517 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950942 3.507540 6.178957 4.903519 2.135913 43 H 2.456338 6.849932 11.162566 6.238466 6.766767 44 H 8.093221 6.449546 7.221760 4.647962 3.142443 45 H 4.454132 8.719435 12.727625 7.093171 7.995662 46 H 4.932210 7.475983 10.218707 4.019406 6.054059 47 H 6.799630 10.878274 14.591818 8.554930 9.662109 48 H 7.142310 9.930974 12.481844 6.263163 8.147654 6 7 8 9 10 6 N 0.000000 7 N 5.098538 0.000000 8 N 6.970435 2.262725 0.000000 9 N 7.635691 10.674188 12.650126 0.000000 10 C 3.247223 3.008716 4.535008 10.416172 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586753 2.448054 3.626056 10.444368 1.555466 13 C 4.697321 3.474568 4.468209 11.870326 1.542535 14 C 3.052490 5.432120 7.084476 10.150872 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759622 12.967191 2.584977 17 C 5.535664 3.760229 4.791148 12.277032 2.560811 18 C 1.384932 6.019295 7.781830 6.883250 4.474002 19 C 6.878146 5.297678 5.323393 14.271497 3.879442 20 C 6.873235 4.794413 5.348051 13.637157 3.858662 21 C 6.064824 2.209483 1.327574 12.258983 3.632193 22 C 2.321093 6.534613 8.004317 7.793688 4.859776 23 C 7.428948 5.449834 5.575280 14.552638 4.346410 24 C 2.463842 6.714880 8.607151 5.409098 5.579324 25 C 6.408351 1.327067 1.358937 11.695063 4.164700 26 C 3.757854 7.888483 9.665891 4.843251 6.870244 27 C 2.842629 6.515036 8.589599 4.844805 5.639245 28 C 4.895244 8.738325 10.580286 3.518583 7.969278 29 C 4.230824 7.516208 9.603026 3.519604 6.931615 30 C 5.091923 8.578052 10.557855 2.596063 8.003271 31 C 6.489617 9.704160 11.686748 1.164350 9.321730 32 H 3.335391 5.007076 6.147707 10.969637 2.149660 33 H 2.957922 2.747694 4.170650 9.466814 2.167435 34 H 4.075264 3.319156 3.931936 11.134897 2.198860 35 H 2.833049 5.338357 7.228897 9.375886 2.851616 36 H 4.089924 5.568705 7.053262 11.119660 2.787020 37 H 3.282595 6.432907 8.040893 10.195371 3.518846 38 H 3.801307 1.947132 4.085215 9.735261 1.947685 39 H 5.317691 3.599023 5.011928 11.585556 2.724556 40 H 7.604726 6.132478 5.880430 15.105300 4.740464 41 H 7.619021 5.367094 5.931108 14.054784 4.728656 42 H 6.418989 3.239036 2.154567 12.872200 4.037364 43 H 3.364248 7.402627 8.756324 7.762800 5.882147 44 H 7.112232 2.106055 2.154156 11.845681 5.001517 45 H 4.120753 8.301589 9.921010 5.643160 7.162989 46 H 2.462679 5.782267 7.942696 5.661710 4.860349 47 H 5.860903 9.682866 11.445842 3.501049 8.947073 48 H 4.858206 7.650097 9.798701 3.502963 7.255001 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837468 4.511117 17 C 3.593322 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859826 5.851425 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638766 6.242211 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591963 7.085293 5.364141 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196919 6.730875 8.383481 6.644463 4.749358 27 C 5.242612 5.839963 7.099687 5.413428 4.136186 28 C 7.390582 7.856051 9.488040 7.724263 5.998894 29 C 6.607684 7.104798 8.370353 6.689995 5.524623 30 C 7.574717 8.026859 9.489831 7.751244 6.330706 31 C 8.951730 9.348241 10.790278 9.061112 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985584 40 H 5.163071 5.107561 3.433475 5.631374 6.486655 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658980 43 H 4.968226 5.524535 7.246713 5.806099 3.512022 44 H 6.536661 4.482066 5.098842 7.350342 7.022418 45 H 6.384854 6.909189 8.651817 6.950465 4.881172 46 H 4.590376 5.244117 6.256768 4.654050 3.728597 47 H 8.329749 8.756558 10.470770 8.698818 6.895258 48 H 7.068124 7.532697 8.616760 7.017767 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349852 6.855402 4.591494 5.043053 22 C 6.701235 7.351368 1.374866 8.053115 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850344 1.474339 9.307500 9.221415 25 C 4.972006 4.410597 7.279355 5.656809 5.155044 26 C 9.167901 9.211534 2.517488 10.536950 10.579183 27 C 8.153770 7.632894 2.490905 9.461261 9.008449 28 C 10.364848 10.207631 3.789930 11.727269 11.589184 29 C 9.476029 8.802693 3.773090 10.767123 10.168894 30 C 10.511087 10.032128 4.287209 11.839919 11.410726 31 C 11.858169 11.251382 5.718907 13.173074 12.620999 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650920 5.485967 5.770792 34 H 2.900062 4.132127 4.823944 4.176735 5.126412 35 H 4.571715 3.870860 4.128504 5.593714 5.021156 36 H 3.373483 3.036138 5.372132 4.159160 3.877709 37 H 4.551152 4.660702 4.313694 5.515864 5.606079 38 H 4.047307 2.925772 4.969517 5.108156 4.250592 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831334 7.131290 4.441391 5.401920 43 H 7.622858 8.392991 2.219315 8.962924 9.643485 44 H 5.862605 4.970531 7.982500 6.447438 5.625542 45 H 9.291772 9.602754 2.749721 10.662294 10.943910 46 H 7.394403 6.676367 2.679861 8.657692 8.040705 47 H 11.294679 11.236335 4.664059 12.665504 12.616457 48 H 9.813406 8.882824 4.639856 11.050937 10.217095 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126497 8.897547 0.000000 24 C 7.829235 2.544865 9.850675 0.000000 25 C 2.098493 7.726481 5.711976 7.948380 0.000000 26 C 8.877242 3.035534 11.155171 1.407115 9.067956 27 C 7.977286 3.786962 9.813477 1.406565 7.738717 28 C 9.904049 4.421827 12.262284 2.431996 9.878289 29 C 9.103155 4.971236 11.050350 2.432367 8.668784 30 C 10.013329 5.234325 12.222426 2.813037 9.702552 31 C 11.233126 6.642327 13.495414 4.244750 10.769615 32 H 4.989171 4.227658 4.857720 5.705385 6.083890 33 H 3.206482 3.878622 6.150667 4.666769 3.883867 34 H 2.655749 4.670662 5.116851 6.078347 4.152483 35 H 6.452474 4.889324 5.753955 4.937973 6.579965 36 H 6.207439 5.794683 4.346019 6.429294 6.650977 37 H 7.053863 4.629769 5.959649 5.384822 7.646226 38 H 3.704292 5.724640 5.156101 5.649556 3.172738 39 H 4.723208 7.343025 3.376873 7.483328 4.339574 40 H 5.104230 8.546835 2.165152 10.016718 6.404867 41 H 5.822756 9.490291 2.146821 9.898789 5.619307 42 H 1.080737 7.009641 5.209702 8.222028 3.157343 43 H 7.687302 1.079842 9.870395 2.952232 8.541922 44 H 3.143247 8.543547 6.314249 8.509127 1.081153 45 H 9.040909 2.737801 11.398061 2.167582 9.459010 46 H 7.373236 4.053386 8.911905 2.150086 7.028946 47 H 10.757192 5.080141 13.251019 3.414197 10.791327 48 H 9.418550 5.912396 11.202676 3.414756 8.755630 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751480 4.969794 6.850377 6.206401 7.053700 34 H 7.111181 6.530277 8.327118 7.835486 8.654850 35 H 6.278457 4.732884 7.223809 5.923439 7.078359 36 H 7.726428 6.404392 8.791216 7.649944 8.764963 37 H 6.548035 5.585617 7.652537 6.843529 7.788483 38 H 6.978016 5.294840 7.828809 6.367268 7.569176 39 H 8.874041 7.086637 9.762540 8.163950 9.453045 40 H 11.187066 10.279557 12.426391 11.612937 12.629382 41 H 11.281847 9.556401 12.219907 10.639954 11.934461 42 H 9.202269 8.531706 10.309954 9.714278 10.550333 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625809 8.149161 10.322755 8.955402 10.020504 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370984 3.258467 0.000000 34 H 10.015309 2.626674 1.778357 0.000000 35 H 8.323597 3.063800 4.285348 4.772424 0.000000 36 H 10.048727 2.501089 4.735473 4.551940 1.775492 37 H 9.102893 2.479090 4.868258 4.902487 1.773788 38 H 8.734715 4.050845 2.617917 3.475169 3.509058 39 H 10.603429 4.332203 4.555524 4.593096 3.573692 40 H 13.989380 4.506362 6.160431 4.656748 6.460747 41 H 13.082457 5.818787 6.625670 6.125801 5.584095 42 H 11.816737 4.953048 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728051 5.461444 5.941630 44 H 10.988736 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864841 5.947570 7.128875 6.743525 46 H 4.604688 5.593555 4.493712 6.030691 3.873561 47 H 2.681454 8.978767 7.732711 9.162574 8.243640 48 H 2.681887 8.068782 6.699071 8.357940 6.136628 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736504 2.437530 0.000000 40 H 4.958312 6.157148 6.085678 4.956938 0.000000 41 H 4.548889 6.314821 4.798241 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381976 4.737906 43 H 6.825421 5.583463 6.725468 8.406024 9.388551 44 H 7.341777 8.396521 3.699605 4.735685 7.230597 45 H 8.036306 6.761468 7.502193 9.376748 11.223394 46 H 5.574445 4.970759 4.392824 6.073535 9.528879 47 H 9.776790 8.567531 8.855669 10.818035 13.326416 48 H 7.894987 7.254323 6.452332 8.137863 11.955045 41 42 43 44 45 41 H 0.000000 42 H 6.270896 0.000000 43 H 10.536964 7.685650 0.000000 44 H 5.905004 4.173174 9.360456 0.000000 45 H 11.717498 9.243661 2.261385 10.099103 0.000000 46 H 8.541869 7.991196 4.803780 7.415804 4.302299 47 H 13.269024 11.115838 4.711872 11.241937 2.453860 48 H 10.584763 10.119014 6.354708 8.923287 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691305 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377318109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3434 3237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1637 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000629 -0.000002842 -0.000001957 2 9 0.000000435 -0.000002344 -0.000000697 3 9 -0.000000062 0.000000564 -0.000000111 4 8 -0.000000266 0.000001261 0.000000541 5 7 -0.000000461 -0.000000940 0.000002595 6 7 0.000000256 -0.000000189 -0.000001302 7 7 -0.000000221 0.000000377 0.000003474 8 7 -0.000000473 -0.000001414 0.000004946 9 7 -0.000000330 0.000002920 -0.000000091 10 6 -0.000000028 -0.000000070 -0.000000099 11 6 0.000000271 -0.000000483 -0.000001507 12 6 -0.000000042 -0.000001401 0.000001185 13 6 -0.000000030 0.000000080 0.000000237 14 6 0.000000182 0.000000924 -0.000002468 15 6 0.000000157 -0.000000698 -0.000001349 16 6 0.000000270 -0.000001010 -0.000000305 17 6 -0.000000140 0.000001436 0.000000358 18 6 0.000000353 -0.000000798 -0.000001424 19 6 0.000000225 -0.000000932 -0.000000335 20 6 -0.000000214 0.000001640 0.000000196 21 6 -0.000000159 -0.000001816 0.000003613 22 6 0.000000470 -0.000002106 -0.000001748 23 6 -0.000000180 0.000000384 0.000000023 24 6 0.000000161 -0.000000035 -0.000001032 25 6 -0.000000537 -0.000000127 0.000004248 26 6 0.000000100 -0.000000701 -0.000001293 27 6 -0.000000077 0.000001372 -0.000000513 28 6 0.000000144 0.000000087 -0.000001042 29 6 -0.000000236 0.000002187 -0.000000407 30 6 -0.000000142 0.000001510 -0.000000577 31 6 -0.000000328 0.000002259 -0.000000202 32 1 0.000000358 -0.000001323 -0.000001843 33 1 0.000000045 -0.000001326 0.000001236 34 1 0.000000206 -0.000002321 0.000000848 35 1 0.000000030 0.000001786 -0.000002196 36 1 0.000000177 0.000001199 -0.000002565 37 1 0.000000385 0.000000582 -0.000003631 38 1 -0.000000382 0.000001289 0.000001540 39 1 -0.000000403 0.000002349 0.000000532 40 1 0.000000316 -0.000001843 -0.000000632 41 1 -0.000000404 0.000002648 0.000000481 42 1 0.000000085 -0.000002917 0.000003010 43 1 0.000000616 -0.000003050 -0.000001847 44 1 -0.000000782 0.000000877 0.000005374 45 1 0.000000458 -0.000001776 -0.000001653 46 1 -0.000000212 0.000001924 -0.000000486 47 1 0.000000211 -0.000000460 -0.000001153 48 1 -0.000000431 0.000003271 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005374 RMS 0.000001478 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 0.000000052 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= -3.14D-11 DEPred=-1.13D-11 R= 2.77D+00 Trust test= 2.77D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.82916042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 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1.87647 A3 2.10094 0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 -0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 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1.12039 D48 -3.10015 0.00000 0.00000 -0.00000 -0.00000 -3.10015 D49 0.04647 0.00000 0.00000 0.00000 0.00000 0.04647 D50 1.12610 -0.00000 0.00000 -0.00000 -0.00000 1.12610 D51 -2.01047 -0.00000 0.00000 -0.00000 -0.00000 -2.01047 D52 -0.98968 0.00000 0.00000 -0.00000 -0.00000 -0.98968 D53 2.15693 0.00000 0.00000 0.00000 0.00000 2.15693 D54 1.12803 0.00000 0.00000 -0.00000 -0.00000 1.12803 D55 -0.97687 0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 -0.00000 -0.00000 -3.06376 D57 -1.08109 -0.00000 0.00000 -0.00000 -0.00000 -1.08110 D58 3.09719 -0.00000 0.00000 -0.00000 -0.00000 3.09719 D59 1.01030 -0.00000 0.00000 -0.00000 -0.00000 1.01030 D60 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12105 D61 1.05724 -0.00000 0.00000 -0.00000 -0.00000 1.05724 D62 -1.02965 -0.00000 0.00000 -0.00000 -0.00000 -1.02965 D63 1.96328 -0.00000 0.00000 -0.00001 -0.00001 1.96327 D64 -1.21807 -0.00000 0.00000 -0.00001 -0.00001 -1.21809 D65 -2.13020 0.00000 0.00000 -0.00001 -0.00001 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D84 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D85 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D86 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D87 3.13922 0.00000 0.00000 0.00001 0.00001 3.13922 D88 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D89 -3.07695 -0.00000 0.00000 -0.00005 -0.00005 -3.07700 D90 0.06529 -0.00000 0.00000 -0.00005 -0.00005 0.06524 D91 0.06718 -0.00000 0.00000 -0.00006 -0.00006 0.06713 D92 -3.07376 -0.00000 0.00000 -0.00006 -0.00006 -3.07382 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D102 0.00816 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0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.408572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785098 2.573007 2 9 0 -3.575936 -1.125956 1.748581 3 9 0 -7.051389 -1.125029 -1.411076 4 8 0 -0.882153 0.266447 -1.285305 5 7 0 -2.115593 2.064144 0.705502 6 7 0 1.549898 -1.023391 0.242602 7 7 0 -1.794352 2.768372 -0.415994 8 7 0 -3.442163 3.817343 0.726066 9 7 0 8.661467 1.011291 -1.651979 10 6 0 -1.571930 -0.220243 -0.149373 11 6 0 -0.893976 -1.578994 0.258521 12 6 0 -1.436424 0.809748 1.008312 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817062 -2.549928 -0.934197 15 6 0 0.478254 -1.405634 0.870537 16 6 0 -3.986878 -0.904012 0.469164 17 6 0 -3.548270 -0.266481 -1.777160 18 6 0 2.663828 -0.995030 1.065032 19 6 0 -5.327195 -1.132324 0.191437 20 6 0 -4.886041 -0.481838 -2.108327 21 6 0 -3.098642 2.706276 1.366360 22 6 0 2.423527 -1.376947 2.363744 23 6 0 -5.753537 -0.911338 -1.112609 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620994 3.804830 -0.356633 26 6 0 5.141460 -0.594421 1.261495 27 6 0 4.024933 -0.131261 -0.833889 28 6 0 6.350349 -0.188746 0.714258 29 6 0 5.229262 0.276351 -1.392273 30 6 0 6.403540 0.251194 -0.620686 31 6 0 7.648671 0.670264 -1.189749 32 1 0 -1.535272 -2.019416 1.026498 33 1 0 -0.376972 1.023146 1.163574 34 1 0 -1.864321 0.423983 1.932566 35 1 0 -0.165975 -2.147796 -1.711278 36 1 0 -1.809384 -2.719926 -1.358788 37 1 0 -0.415356 -3.512135 -0.605515 38 1 0 -1.066915 1.224732 -1.353732 39 1 0 -2.850968 0.060757 -2.538580 40 1 0 -6.007413 -1.468689 0.964117 41 1 0 -5.253130 -0.322703 -3.115592 42 1 0 -3.519733 2.338863 2.291391 43 1 0 3.112708 -1.438319 3.192793 44 1 0 -2.623637 4.572576 -1.117849 45 1 0 5.124507 -0.935438 2.290789 46 1 0 3.117017 -0.112192 -1.424318 47 1 0 7.255024 -0.211755 1.311706 48 1 0 5.267196 0.615075 -2.421843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463812 0.000000 3 F 8.794683 4.697042 0.000000 4 O 4.668650 4.289489 6.325464 0.000000 5 N 5.155643 3.660240 6.246023 2.952355 0.000000 6 N 2.575441 5.343469 8.759401 3.148500 4.814870 7 N 6.016601 4.798460 6.617038 2.801327 1.362676 8 N 7.243444 5.049716 6.482355 4.817481 2.198617 9 N 9.385265 12.879660 15.859247 9.579661 11.082023 10 C 3.912033 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395887 2.406074 3.868410 12 C 3.743182 2.978668 6.412849 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157600 7.872738 3.048642 4.335278 16 C 5.267590 1.361998 3.602135 3.753325 3.516747 17 C 6.308914 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278458 10.026637 4.437273 5.686007 19 C 6.570202 2.343426 2.353921 4.888326 4.560269 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043795 3.880709 6.165813 4.230475 1.347388 22 C 1.724365 6.036140 10.202292 5.190745 5.932494 23 C 7.535921 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657017 11.188023 5.226926 6.624424 25 C 7.160299 5.445777 6.711464 4.050451 2.100844 26 C 4.724799 8.747159 12.493588 6.596302 7.748672 27 C 4.999353 8.088992 11.135781 4.943829 6.700417 28 C 6.102536 10.023937 13.601479 7.517615 8.760580 29 C 6.319481 9.453197 12.360364 6.112359 7.844982 30 C 6.795677 10.348909 13.548203 7.315960 8.810289 31 C 8.223336 11.741039 14.810936 8.540911 10.043691 32 H 2.778626 2.341791 6.096658 3.316048 4.137061 33 H 3.341910 3.897980 7.469359 2.612434 2.077573 34 H 3.490558 2.316417 6.362786 3.368110 2.063723 35 H 4.398461 4.964132 6.967431 2.554003 5.232807 36 H 4.789702 3.913718 5.479512 3.127872 5.219423 37 H 3.803964 4.607047 7.098178 3.867518 5.975321 38 H 5.274529 4.630903 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883092 40 H 6.964473 2.577776 2.617161 5.859939 5.262514 41 H 8.406659 5.207530 2.604387 4.775195 5.490166 42 H 5.950921 3.507531 6.178948 4.903518 2.135913 43 H 2.456337 6.849911 11.162555 6.238470 6.766757 44 H 8.093214 6.449540 7.221750 4.647962 3.142443 45 H 4.454132 8.719404 12.727615 7.093162 7.995604 46 H 4.932211 7.476003 10.218732 4.019459 6.054154 47 H 6.799630 10.878250 14.591815 8.554929 9.662074 48 H 7.142311 9.930992 12.481872 6.263206 8.147739 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970445 2.262725 0.000000 9 N 7.635691 10.674227 12.650173 0.000000 10 C 3.247229 3.008717 4.535005 10.416184 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586757 2.448054 3.626055 10.444384 1.555467 13 C 4.697325 3.474568 4.468200 11.870340 1.542534 14 C 3.052486 5.432121 7.084473 10.150862 2.571615 15 C 1.299551 4.923639 6.532229 8.897729 2.578491 16 C 5.542695 4.367731 4.759612 12.967199 2.584976 17 C 5.535672 3.760230 4.791139 12.277053 2.560811 18 C 1.384932 6.019302 7.781835 6.883251 4.474005 19 C 6.878146 5.297677 5.323380 14.271507 3.879441 20 C 6.873242 4.794413 5.348039 13.637179 3.858661 21 C 6.064831 2.209483 1.327574 12.259017 3.632191 22 C 2.321093 6.534609 8.004309 7.793689 4.859773 23 C 7.428951 5.449834 5.575267 14.552655 4.346410 24 C 2.463842 6.714895 8.607166 5.409099 5.579329 25 C 6.408365 1.327067 1.358938 11.695114 4.164698 26 C 3.757856 7.888462 9.665864 4.843251 6.870238 27 C 2.842627 6.515104 8.589672 4.844805 5.639269 28 C 4.895245 8.738316 10.580273 3.518583 7.969275 29 C 4.230823 7.516278 9.603103 3.519604 6.931638 30 C 5.091923 8.578083 10.557889 2.596063 8.003281 31 C 6.489617 9.704197 11.686790 1.164350 9.321742 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957927 2.747693 4.170653 9.466828 2.167434 34 H 4.075262 3.319155 3.931936 11.134904 2.198861 35 H 2.833047 5.338359 7.228896 9.375877 2.851616 36 H 4.089921 5.568707 7.053259 11.119651 2.787021 37 H 3.282587 6.432909 8.040890 10.195351 3.518846 38 H 3.801322 1.947136 4.085216 9.735292 1.947685 39 H 5.317704 3.599026 5.011922 11.585583 2.724557 40 H 7.604723 6.132477 5.880417 15.105306 4.740462 41 H 7.619030 5.367096 5.931097 14.054810 4.728656 42 H 6.418991 3.239036 2.154567 12.872227 4.037362 43 H 3.364248 7.402623 8.756315 7.762803 5.882143 44 H 7.112248 2.106055 2.154156 11.845742 5.001515 45 H 4.120757 8.301535 9.920943 5.643160 7.162971 46 H 2.462676 5.782379 7.942810 5.661710 4.860389 47 H 5.860905 9.682836 11.445804 3.501050 8.947063 48 H 4.858204 7.650201 9.798815 3.502963 7.255034 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119690 1.398411 3.837472 4.511111 17 C 3.593322 3.657460 1.400549 3.658444 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859830 5.851419 20 C 4.768889 4.825090 2.447648 4.712979 6.205053 21 C 4.944835 2.547153 3.672465 6.174613 5.472461 22 C 3.934287 4.638756 6.242205 4.770086 2.452464 23 C 5.093240 5.108611 2.803936 5.204382 6.558385 24 C 4.961558 5.591966 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296530 6.631040 6.185484 26 C 6.196921 6.730851 8.383476 6.644476 4.749359 27 C 5.242610 5.840002 7.099708 5.413403 4.136185 28 C 7.390584 7.856035 9.488039 7.724271 5.998895 29 C 6.607682 7.104835 8.370374 6.689972 5.524623 30 C 7.574717 8.026871 9.489842 7.751237 6.330706 31 C 8.951730 9.348255 10.790290 9.061103 7.743966 32 H 1.093170 2.830949 2.645476 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166675 2.591574 34 H 2.784943 1.089108 2.836167 4.261364 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787133 3.891319 2.134660 3.677839 4.985589 40 H 5.163068 5.107560 3.433475 5.631377 6.486648 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135831 2.885249 3.971674 6.450513 5.658973 43 H 4.968225 5.524524 7.246706 5.806101 3.512021 44 H 6.536661 4.482065 5.098836 7.350341 7.022421 45 H 6.384859 6.909142 8.651803 6.950494 4.881175 46 H 4.590373 5.244186 6.256801 4.654005 3.728596 47 H 8.329751 8.756528 10.470762 8.698834 6.895259 48 H 7.068121 7.532754 8.616791 7.017730 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824670 4.349847 6.855402 4.591486 5.043046 22 C 6.701224 7.351366 1.374866 8.053102 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850355 1.474339 9.307500 9.221425 25 C 4.971998 4.410590 7.279363 5.656800 5.155035 26 C 9.167889 9.211536 2.517488 10.536940 10.579185 27 C 8.153785 7.632919 2.490905 9.461275 9.008472 28 C 10.364841 10.207638 3.789930 11.727264 11.589191 29 C 9.476045 8.802719 3.773090 10.767139 10.168920 30 C 10.511092 10.032146 4.287210 11.839925 11.410743 31 C 11.858176 11.251401 5.718908 13.173082 12.621019 32 H 2.750476 3.871103 4.322418 3.982830 4.839311 33 H 4.150610 4.513113 3.650919 5.485965 5.770790 34 H 2.900062 4.132129 4.823935 4.176735 5.126414 35 H 4.571719 3.870866 4.128505 5.593719 5.021164 36 H 3.373490 3.036141 5.372131 4.159168 3.877714 37 H 4.551154 4.660705 4.313691 5.515867 5.606083 38 H 4.047305 2.925770 4.969528 5.108155 4.250591 39 H 3.356723 1.083086 6.671858 3.874033 2.149662 40 H 2.155551 3.873924 8.684754 1.082992 3.416323 41 H 3.846009 2.168204 8.978188 3.405497 1.083817 42 H 3.748996 4.831328 7.131285 4.441381 5.401913 43 H 7.622845 8.392989 2.219315 8.962909 9.643481 44 H 5.862598 4.970524 7.982512 6.447429 5.625533 45 H 9.291751 9.602749 2.749722 10.662276 10.943905 46 H 7.394428 6.676403 2.679860 8.657716 8.040736 47 H 11.294665 11.236337 4.664059 12.665492 12.616459 48 H 9.813431 8.882860 4.639856 11.050962 10.217129 21 22 23 24 25 21 C 0.000000 22 C 6.939873 0.000000 23 C 5.126489 8.897540 0.000000 24 C 7.829243 2.544865 9.850680 0.000000 25 C 2.098493 7.726478 5.711967 7.948399 0.000000 26 C 8.877212 3.035533 11.155169 1.407115 9.067935 27 C 7.977346 3.786963 9.813496 1.406565 7.738794 28 C 9.904031 4.421827 12.262285 2.431996 9.878282 29 C 9.103218 4.971237 11.050371 2.432367 8.668865 30 C 10.013354 5.234326 12.222439 2.813037 9.702591 31 C 11.233156 6.642328 13.495429 4.244750 10.769662 32 H 4.989168 4.227658 4.857713 5.705385 6.083887 33 H 3.206484 3.878615 6.150666 4.666772 3.883868 34 H 2.655749 4.670643 5.116852 6.078342 4.152483 35 H 6.452473 4.889329 5.753962 4.937972 6.579965 36 H 6.207438 5.794685 4.346026 6.429292 6.650975 37 H 7.053861 4.629772 5.959653 5.384814 7.646225 38 H 3.704293 5.724644 5.156100 5.649574 3.172739 39 H 4.723205 7.343029 3.376873 7.483344 4.339569 40 H 5.104221 8.546820 2.165152 10.016714 6.404858 41 H 5.822750 9.490291 2.146821 9.898802 5.619298 42 H 1.080736 7.009624 5.209693 8.222031 3.157344 43 H 7.687288 1.079842 9.870385 2.952234 8.541919 44 H 3.143247 8.543546 6.314240 8.509152 1.081153 45 H 9.040843 2.737799 11.398050 2.167582 9.458952 46 H 7.373335 4.053388 8.911932 2.150086 7.029067 47 H 10.757152 5.080140 13.251015 3.414197 10.791295 48 H 9.418644 5.912398 11.202705 3.414756 8.755751 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541878 8.419835 33 H 5.751452 4.969837 6.850358 6.206441 7.053711 34 H 7.111150 6.530305 8.327095 7.835513 8.654853 35 H 6.278474 4.732858 7.223820 5.923414 7.078353 36 H 7.726441 6.404370 8.791224 7.649923 8.764957 37 H 6.548053 5.585574 7.652548 6.843488 7.788468 38 H 6.978012 5.294891 7.828812 6.367319 7.569203 39 H 8.874049 7.086668 9.762553 8.163983 9.453069 40 H 11.187053 10.279567 12.426381 11.612949 12.629384 41 H 11.281854 9.556426 12.219918 10.639982 11.934482 42 H 9.202234 8.531757 10.309931 9.714332 10.550351 43 H 2.925390 4.330671 4.264608 5.333171 5.312875 44 H 9.625792 8.149246 10.322753 8.955494 10.020551 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370997 3.258472 0.000000 34 H 10.015315 2.626677 1.778357 0.000000 35 H 8.323590 3.063800 4.285344 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551944 1.775492 37 H 9.102875 2.479090 4.868257 4.902487 1.773788 38 H 8.734745 4.050846 2.617916 3.475170 3.509057 39 H 10.603455 4.332200 4.555524 4.593098 3.573699 40 H 13.989385 4.506355 6.160430 4.656748 6.460752 41 H 13.082481 5.818781 6.625669 6.125803 5.584103 42 H 11.816760 4.953043 3.588876 2.556543 6.884705 43 H 6.650395 5.160836 4.728045 5.461425 5.941635 44 H 10.988791 7.016917 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947515 7.128820 6.743557 46 H 4.604688 5.593550 4.493788 6.030745 3.873509 47 H 2.681454 8.978769 7.732677 9.162538 8.243660 48 H 2.681888 8.068778 6.699131 8.357986 6.136588 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195154 4.736508 2.437529 0.000000 40 H 4.958319 6.157151 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381972 4.737895 43 H 6.825423 5.583467 6.725472 8.406027 9.388532 44 H 7.341774 8.396520 3.699606 4.735680 7.230588 45 H 8.036333 6.761512 7.502171 9.376749 11.223371 46 H 5.574405 4.970686 4.392907 6.073577 9.528899 47 H 9.776807 8.567555 8.855661 10.818043 13.326400 48 H 7.894954 7.254262 6.452403 8.137904 11.955066 41 42 43 44 45 41 H 0.000000 42 H 6.270889 0.000000 43 H 10.536962 7.685630 0.000000 44 H 5.904995 4.173174 9.360456 0.000000 45 H 11.717497 9.243589 2.261379 10.099048 0.000000 46 H 8.541901 7.991284 4.803784 7.415934 4.302299 47 H 13.269032 11.115792 4.711871 11.241909 2.453859 48 H 10.584799 10.119098 6.354713 8.923422 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376504521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3319 2888. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000555 -0.000002507 -0.000001907 2 9 0.000000325 -0.000002400 -0.000000483 3 9 -0.000000064 0.000000577 -0.000000092 4 8 -0.000000189 0.000001222 0.000000498 5 7 0.000000140 -0.000001197 0.000002670 6 7 0.000000038 0.000000072 -0.000001131 7 7 -0.000000701 0.000000010 0.000003206 8 7 -0.000000336 -0.000001069 0.000004408 9 7 -0.000000427 0.000002905 -0.000000010 10 6 0.000000019 -0.000000057 0.000000289 11 6 0.000000197 -0.000000324 -0.000001427 12 6 0.000000107 -0.000001163 0.000001174 13 6 -0.000000006 0.000000117 -0.000000202 14 6 0.000000210 0.000000842 -0.000002584 15 6 0.000000458 -0.000001105 -0.000001633 16 6 0.000000073 -0.000001085 -0.000000319 17 6 -0.000000317 0.000001418 0.000000294 18 6 0.000000193 -0.000000826 -0.000001272 19 6 0.000000107 -0.000000918 -0.000000373 20 6 -0.000000281 0.000001571 0.000000370 21 6 -0.000000184 -0.000001987 0.000003275 22 6 0.000000556 -0.000002371 -0.000001704 23 6 0.000000087 0.000000457 -0.000000142 24 6 0.000000113 -0.000000022 -0.000001136 25 6 -0.000000601 0.000000216 0.000004898 26 6 0.000000416 -0.000000675 -0.000001255 27 6 -0.000000149 0.000001470 -0.000000737 28 6 0.000000088 0.000000034 -0.000000997 29 6 -0.000000248 0.000002164 -0.000000277 30 6 -0.000000103 0.000001497 -0.000000514 31 6 -0.000000243 0.000002289 -0.000000333 32 1 0.000000460 -0.000001315 -0.000001867 33 1 -0.000000005 -0.000001303 0.000001274 34 1 0.000000220 -0.000002354 0.000000788 35 1 0.000000030 0.000001826 -0.000002180 36 1 0.000000133 0.000001219 -0.000002570 37 1 0.000000351 0.000000582 -0.000003606 38 1 -0.000000358 0.000001311 0.000001603 39 1 -0.000000358 0.000002329 0.000000618 40 1 0.000000326 -0.000001850 -0.000000609 41 1 -0.000000425 0.000002635 0.000000527 42 1 -0.000000076 -0.000002976 0.000003240 43 1 0.000000660 -0.000003019 -0.000001939 44 1 -0.000000771 0.000000799 0.000005420 45 1 0.000000421 -0.000001824 -0.000001621 46 1 -0.000000186 0.000001940 -0.000000443 47 1 0.000000194 -0.000000469 -0.000001177 48 1 -0.000000449 0.000003310 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005420 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000059 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= 4.64D-11 DEPred=-1.41D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-5.10975142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 0.00000 0.00000 1.95464 A22 1.88950 0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 -0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 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3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92236 -0.00000 0.00000 -0.00001 -0.00001 -0.92237 D31 1.25291 -0.00000 0.00000 -0.00001 -0.00001 1.25290 D32 -2.98310 0.00000 0.00000 -0.00001 -0.00001 -2.98311 D33 -2.99005 0.00000 0.00000 -0.00000 -0.00000 -2.99005 D34 -0.81478 0.00000 0.00000 -0.00001 -0.00001 -0.81478 D35 1.23240 0.00000 0.00000 -0.00001 -0.00001 1.23239 D36 1.17194 -0.00000 0.00000 -0.00001 -0.00001 1.17194 D37 -2.93597 -0.00000 0.00000 -0.00001 -0.00001 -2.93598 D38 -0.88880 -0.00000 0.00000 -0.00001 -0.00001 -0.88880 D39 1.14987 -0.00000 0.00000 -0.00000 -0.00000 1.14987 D40 -0.93642 0.00000 0.00000 -0.00000 -0.00000 -0.93643 D41 -3.03653 0.00000 0.00000 -0.00000 -0.00000 -3.03654 D42 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D43 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11043 D44 -0.98967 -0.00000 0.00000 -0.00000 -0.00000 -0.98968 D45 -0.97639 0.00000 0.00000 -0.00000 -0.00000 -0.97639 D46 -3.06268 0.00000 0.00000 -0.00000 -0.00000 -3.06268 D47 1.12039 0.00000 0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 0.00000 0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 -0.00000 -0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 D54 1.12803 -0.00000 0.00000 0.00000 0.00000 1.12803 D55 -0.97687 -0.00000 0.00000 0.00000 0.00000 -0.97687 D56 -3.06376 -0.00000 0.00000 0.00000 0.00000 -3.06376 D57 -1.08110 0.00000 0.00000 0.00000 0.00000 -1.08109 D58 3.09719 0.00000 0.00000 0.00000 0.00000 3.09719 D59 1.01030 0.00000 0.00000 0.00000 0.00000 1.01030 D60 -3.12105 0.00000 0.00000 0.00000 0.00000 -3.12104 D61 1.05724 0.00000 0.00000 0.00000 0.00000 1.05724 D62 -1.02965 0.00000 0.00000 0.00000 0.00000 -1.02965 D63 1.96327 0.00000 0.00000 0.00001 0.00001 1.96328 D64 -1.21809 0.00000 0.00000 0.00002 0.00002 -1.21807 D65 -2.13021 -0.00000 0.00000 0.00001 0.00001 -2.13020 D66 0.97162 0.00000 0.00000 0.00001 0.00001 0.97163 D67 -0.07372 0.00000 0.00000 0.00001 0.00001 -0.07370 D68 3.02811 0.00000 0.00000 0.00001 0.00001 3.02813 D69 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D71 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D72 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 -0.00000 -0.00000 -3.12971 D77 -3.13884 -0.00000 0.00000 -0.00000 -0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D87 3.13922 -0.00000 0.00000 -0.00001 -0.00001 3.13922 D88 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07700 0.00000 0.00000 0.00006 0.00006 -3.07694 D90 0.06524 0.00000 0.00000 0.00006 0.00006 0.06530 D91 0.06713 0.00000 0.00000 0.00007 0.00007 0.06719 D92 -3.07382 0.00000 0.00000 0.00007 0.00007 -3.07375 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00815 0.00000 0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00001 -0.00001 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.869494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785104 2.573021 2 9 0 -3.575951 -1.125943 1.748586 3 9 0 -7.051385 -1.125027 -1.411089 4 8 0 -0.882146 0.266426 -1.285300 5 7 0 -2.115585 2.064145 0.705485 6 7 0 1.549893 -1.023394 0.242614 7 7 0 -1.794336 2.768360 -0.416017 8 7 0 -3.442137 3.817358 0.726033 9 7 0 8.661444 1.011335 -1.651983 10 6 0 -1.571928 -0.220253 -0.149365 11 6 0 -0.893980 -1.579001 0.258542 12 6 0 -1.436424 0.809748 1.008310 13 6 0 -3.058003 -0.467623 -0.480732 14 6 0 -0.817072 -2.549948 -0.934167 15 6 0 0.478252 -1.405640 0.870552 16 6 0 -3.986883 -0.904008 0.469165 17 6 0 -3.548262 -0.266497 -1.777162 18 6 0 2.663827 -0.995035 1.065039 19 6 0 -5.327200 -1.132316 0.191433 20 6 0 -4.886031 -0.481852 -2.108334 21 6 0 -3.098629 2.706292 1.366336 22 6 0 2.423533 -1.376956 2.363751 23 6 0 -5.753535 -0.911340 -1.112617 24 6 0 3.958282 -0.571921 0.500205 25 6 0 -2.620966 3.804828 -0.356664 26 6 0 5.141473 -0.594492 1.261469 27 6 0 4.024907 -0.131181 -0.833862 28 6 0 6.350356 -0.188806 0.714230 29 6 0 5.229231 0.276442 -1.392247 30 6 0 6.403526 0.251215 -0.620688 31 6 0 7.648652 0.670298 -1.189753 32 1 0 -1.535276 -2.019414 1.026524 33 1 0 -0.376971 1.023143 1.163578 34 1 0 -1.864329 0.423992 1.932565 35 1 0 -0.165983 -2.147826 -1.711252 36 1 0 -1.809394 -2.719945 -1.358756 37 1 0 -0.415370 -3.512154 -0.605476 38 1 0 -1.066902 1.224711 -1.353733 39 1 0 -2.850953 0.060732 -2.538580 40 1 0 -6.007423 -1.468672 0.964112 41 1 0 -5.253115 -0.322723 -3.115602 42 1 0 -3.519727 2.338891 2.291369 43 1 0 3.112719 -1.438322 3.192796 44 1 0 -2.623600 4.572568 -1.117886 45 1 0 5.124536 -0.935578 2.290740 46 1 0 3.116978 -0.112059 -1.424270 47 1 0 7.255045 -0.211871 1.311656 48 1 0 5.267149 0.615229 -2.421797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463836 0.000000 3 F 8.794698 4.697041 0.000000 4 O 4.668650 4.289492 6.325463 0.000000 5 N 5.155658 3.660244 6.246026 2.952354 0.000000 6 N 2.575441 5.343476 8.759398 3.148486 4.814859 7 N 6.016610 4.798464 6.617039 2.801324 1.362676 8 N 7.243461 5.049727 6.482371 4.817482 2.198617 9 N 9.385264 12.879660 15.859227 9.579637 11.081986 10 C 3.912039 2.904927 5.695174 1.415275 2.498961 11 C 2.852930 3.101364 6.395889 2.406073 3.868409 12 C 3.743196 2.978672 6.412850 2.421378 1.458244 13 C 5.064401 2.381494 4.152692 2.433210 2.950443 14 C 3.921298 4.103214 6.412840 2.838924 5.066009 15 C 1.767061 4.157612 7.872742 3.048637 4.335279 16 C 5.267607 1.361998 3.602135 3.753326 3.516751 17 C 6.308921 3.629093 3.625322 2.762989 3.694319 18 C 2.553012 6.278471 10.026638 4.437263 5.686004 19 C 6.570220 2.343426 2.353921 4.888326 4.560273 20 C 7.450220 4.123955 2.364018 4.155527 4.698410 21 C 6.043814 3.880718 6.165823 4.230475 1.347388 22 C 1.724365 6.036161 10.202302 5.190740 5.932505 23 C 7.535935 3.602001 1.348764 5.014716 5.039215 24 C 3.998643 7.657026 11.188018 5.226910 6.624412 25 C 7.160310 5.445785 6.711475 4.050451 2.100845 26 C 4.724800 8.747182 12.493591 6.596301 7.748700 27 C 4.999352 8.088982 11.135761 4.943790 6.700350 28 C 6.102536 10.023956 13.601477 7.517609 8.760595 29 C 6.319480 9.453187 12.360340 6.112321 7.844914 30 C 6.795676 10.348912 13.548189 7.315938 8.810261 31 C 8.223335 11.741040 14.810917 8.540887 10.043658 32 H 2.778626 2.341798 6.096667 3.316048 4.137061 33 H 3.341918 3.897983 7.469360 2.612436 2.077573 34 H 3.490582 2.316419 6.362786 3.368110 2.063723 35 H 4.398454 4.964132 6.967422 2.554004 5.232807 36 H 4.789698 3.913712 5.479505 3.127874 5.219421 37 H 3.803955 4.607047 7.098174 3.867519 5.975321 38 H 5.274531 4.630906 6.429510 0.978330 2.458610 39 H 6.525632 4.507063 4.507870 2.342910 3.883090 40 H 6.964495 2.577775 2.617161 5.859939 5.262518 41 H 8.406666 5.207530 2.604387 4.775193 5.490168 42 H 5.950946 3.507541 6.178959 4.903519 2.135913 43 H 2.456338 6.849935 11.162568 6.238465 6.766768 44 H 8.093223 6.449548 7.221762 4.647962 3.142443 45 H 4.454133 8.719440 12.727627 7.093172 7.995668 46 H 4.932210 7.475980 10.218703 4.019397 6.054043 47 H 6.799630 10.878277 14.591818 8.554930 9.662111 48 H 7.142310 9.930971 12.481839 6.263156 8.147639 6 7 8 9 10 6 N 0.000000 7 N 5.098535 0.000000 8 N 6.970432 2.262725 0.000000 9 N 7.635691 10.674178 12.650114 0.000000 10 C 3.247222 3.008716 4.535008 10.416169 0.000000 11 C 2.506286 4.490570 5.986012 10.082959 1.572323 12 C 3.586751 2.448054 3.626056 10.444363 1.555466 13 C 4.697320 3.474569 4.468210 11.870323 1.542535 14 C 3.052491 5.432120 7.084477 10.150874 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542695 4.367734 4.759624 12.967189 2.584977 17 C 5.535663 3.760230 4.791150 12.277028 2.560811 18 C 1.384932 6.019293 7.781828 6.883250 4.474002 19 C 6.878146 5.297679 5.323395 14.271496 3.879442 20 C 6.873234 4.794413 5.348053 13.637153 3.858662 21 C 6.064822 2.209483 1.327574 12.258974 3.632193 22 C 2.321093 6.534613 8.004317 7.793688 4.859777 23 C 7.428947 5.449835 5.575282 14.552635 4.346411 24 C 2.463842 6.714875 8.607146 5.409098 5.579322 25 C 6.408348 1.327067 1.358937 11.695051 4.164700 26 C 3.757854 7.888483 9.665892 4.843251 6.870245 27 C 2.842629 6.515023 8.589586 4.844805 5.639241 28 C 4.895243 8.738324 10.580284 3.518583 7.969277 29 C 4.230824 7.516194 9.603011 3.519604 6.931611 30 C 5.091923 8.578045 10.557846 2.596063 8.003268 31 C 6.489617 9.704151 11.686737 1.164350 9.321727 32 H 3.335392 5.007076 6.147708 10.969637 2.149661 33 H 2.957920 2.747694 4.170650 9.466809 2.167435 34 H 4.075263 3.319156 3.931936 11.134893 2.198860 35 H 2.833050 5.338357 7.228897 9.375888 2.851615 36 H 4.089924 5.568705 7.053263 11.119662 2.787019 37 H 3.282597 6.432907 8.040894 10.195375 3.518846 38 H 3.801305 1.947132 4.085215 9.735255 1.947684 39 H 5.317689 3.599023 5.011929 11.585551 2.724556 40 H 7.604726 6.132479 5.880433 15.105299 4.740464 41 H 7.619020 5.367095 5.931111 14.054779 4.728656 42 H 6.418987 3.239036 2.154567 12.872193 4.037365 43 H 3.364248 7.402627 8.756324 7.762799 5.882147 44 H 7.112228 2.106055 2.154155 11.845668 5.001517 45 H 4.120753 8.301594 9.921017 5.643160 7.162991 46 H 2.462680 5.782248 7.942676 5.661710 4.860343 47 H 5.860903 9.682868 11.445844 3.501049 8.947073 48 H 4.858206 7.650078 9.798680 3.502963 7.254996 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545279 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172701 3.119693 1.398411 3.837469 4.511118 17 C 3.593322 3.657460 1.400548 3.658440 4.951853 18 C 3.694515 4.480236 5.950370 4.304792 2.232299 19 C 4.456172 4.424596 2.458227 4.859826 5.851426 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672472 6.174615 5.472465 22 C 3.934288 4.638767 6.242212 4.770083 2.452465 23 C 5.093242 5.108613 2.803935 5.204378 6.558388 24 C 4.961558 5.591961 7.085292 5.364141 3.597617 25 C 5.687405 3.498114 4.296538 6.631042 6.185482 26 C 6.196919 6.730877 8.383481 6.644462 4.749358 27 C 5.242612 5.839956 7.099684 5.413432 4.136186 28 C 7.390582 7.856051 9.488040 7.724262 5.998894 29 C 6.607684 7.104790 8.370349 6.690000 5.524623 30 C 7.574717 8.026855 9.489829 7.751246 6.330706 31 C 8.951730 9.348237 10.790275 9.061114 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803130 1.091826 3.480527 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156440 35 H 2.175690 4.213939 3.563852 1.090633 2.762533 36 H 2.180685 4.266244 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775407 39 H 3.787131 3.891317 2.134659 3.677835 4.985583 40 H 5.163071 5.107562 3.433475 5.631374 6.486657 41 H 5.653772 5.732039 3.432499 5.421961 7.064750 42 H 5.135836 2.885250 3.971681 6.450517 5.658981 43 H 4.968226 5.524536 7.246714 5.806099 3.512022 44 H 6.536661 4.482066 5.098843 7.350342 7.022417 45 H 6.384853 6.909195 8.651819 6.950461 4.881172 46 H 4.590377 5.244106 6.256763 4.654058 3.728597 47 H 8.329748 8.756561 10.470770 8.698816 6.895258 48 H 7.068124 7.532686 8.616755 7.017773 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870147 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824680 4.349853 6.855400 4.591496 5.043055 22 C 6.701237 7.351368 1.374866 8.053116 8.615712 23 C 2.371317 2.391792 8.694893 1.389654 1.388696 24 C 7.952163 7.850342 1.474339 9.307500 9.221413 25 C 4.972008 4.410599 7.279352 5.656811 5.155046 26 C 9.167902 9.211533 2.517488 10.536951 10.579182 27 C 8.153768 7.632890 2.490905 9.461259 9.008445 28 C 10.364849 10.207630 3.789930 11.727270 11.589183 29 C 9.476027 8.802688 3.773090 10.767121 10.168890 30 C 10.511086 10.032125 4.287209 11.839917 11.410722 31 C 11.858167 11.251378 5.718907 13.173072 12.620995 32 H 2.750483 3.871109 4.322418 3.982839 4.839318 33 H 4.150612 4.513114 3.650919 5.485967 5.770792 34 H 2.900062 4.132127 4.823944 4.176735 5.126413 35 H 4.571715 3.870859 4.128503 5.593713 5.021155 36 H 3.373482 3.036137 5.372132 4.159160 3.877709 37 H 4.551152 4.660702 4.313695 5.515865 5.606079 38 H 4.047307 2.925771 4.969515 5.108156 4.250591 39 H 3.356723 1.083086 6.671845 3.874033 2.149663 40 H 2.155551 3.873924 8.684763 1.082992 3.416323 41 H 3.846009 2.168204 8.978180 3.405497 1.083817 42 H 3.749007 4.831335 7.131289 4.441393 5.401922 43 H 7.622861 8.392992 2.219315 8.962926 9.643486 44 H 5.862607 4.970533 7.982497 6.447440 5.625544 45 H 9.291775 9.602755 2.749721 10.662297 10.943910 46 H 7.394398 6.676361 2.679861 8.657689 8.040700 47 H 11.294680 11.236335 4.664059 12.665505 12.616456 48 H 9.813402 8.882818 4.639856 11.050933 10.217090 21 22 23 24 25 21 C 0.000000 22 C 6.939887 0.000000 23 C 5.126499 8.897548 0.000000 24 C 7.829231 2.544865 9.850674 0.000000 25 C 2.098493 7.726481 5.711978 7.948375 0.000000 26 C 8.877244 3.035534 11.155172 1.407115 9.067956 27 C 7.977274 3.786962 9.813474 1.406565 7.738703 28 C 9.904048 4.421827 12.262284 2.431996 9.878287 29 C 9.103143 4.971236 11.050347 2.432367 8.668768 30 C 10.013322 5.234325 12.222424 2.813036 9.702543 31 C 11.233117 6.642327 13.495412 4.244750 10.769604 32 H 4.989172 4.227659 4.857722 5.705385 6.083891 33 H 3.206482 3.878623 6.150668 4.666767 3.883867 34 H 2.655749 4.670664 5.116851 6.078346 4.152483 35 H 6.452474 4.889323 5.753954 4.937973 6.579965 36 H 6.207439 5.794683 4.346019 6.429294 6.650977 37 H 7.053863 4.629768 5.959649 5.384824 7.646227 38 H 3.704291 5.724640 5.156101 5.649553 3.172738 39 H 4.723209 7.343024 3.376873 7.483325 4.339575 40 H 5.104233 8.546837 2.165152 10.016719 6.404869 41 H 5.822758 9.490291 2.146821 9.898787 5.619308 42 H 1.080737 7.009643 5.209704 8.222026 3.157343 43 H 7.687303 1.079842 9.870397 2.952232 8.541922 44 H 3.143247 8.543546 6.314251 8.509121 1.081153 45 H 9.040917 2.737802 11.398063 2.167582 9.459016 46 H 7.373219 4.053385 8.911901 2.150086 7.028925 47 H 10.757195 5.080141 13.251019 3.414197 10.791328 48 H 9.418532 5.912396 11.202671 3.414756 8.755609 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159716 8.101349 7.541881 8.419836 33 H 5.751482 4.969785 6.850378 6.206393 7.053696 34 H 7.111184 6.530271 8.327119 7.835480 8.654847 35 H 6.278455 4.732888 7.223808 5.923443 7.078360 36 H 7.726427 6.404395 8.791215 7.649948 8.764964 37 H 6.548033 5.585624 7.652537 6.843536 7.788487 38 H 6.978016 5.294831 7.828808 6.367259 7.569171 39 H 8.874039 7.086632 9.762538 8.163945 9.453041 40 H 11.187068 10.279555 12.426392 11.612935 12.629381 41 H 11.281846 9.556397 12.219905 10.639949 11.934457 42 H 9.202272 8.531695 10.309954 9.714267 10.550327 43 H 2.925392 4.330667 4.264608 5.333166 5.312872 44 H 9.625808 8.149146 10.322752 8.955385 10.020494 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147923 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370980 3.258466 0.000000 34 H 10.015305 2.626674 1.778357 0.000000 35 H 8.323599 3.063800 4.285348 4.772424 0.000000 36 H 10.048728 2.501089 4.735473 4.551939 1.775492 37 H 9.102897 2.479090 4.868258 4.902487 1.773788 38 H 8.734709 4.050845 2.617917 3.475169 3.509057 39 H 10.603425 4.332203 4.555523 4.593095 3.573691 40 H 13.989379 4.506364 6.160432 4.656749 6.460747 41 H 13.082453 5.818788 6.625670 6.125801 5.584094 42 H 11.816730 4.953049 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728052 5.461447 5.941630 44 H 10.988723 7.016920 4.780255 5.205038 7.180227 45 H 4.589535 6.864840 5.947576 7.128881 6.743521 46 H 4.604688 5.593556 4.493698 6.030681 3.873570 47 H 2.681454 8.978767 7.732714 9.162578 8.243637 48 H 2.681887 8.068783 6.699060 8.357932 6.136634 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839656 0.000000 39 H 3.195152 4.736504 2.437529 0.000000 40 H 4.958311 6.157149 6.085678 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468421 7.229347 4.532605 5.381976 4.737909 43 H 6.825421 5.583463 6.725467 8.406023 9.388554 44 H 7.341777 8.396521 3.699605 4.735687 7.230599 45 H 8.036303 6.761462 7.502196 9.376747 11.223397 46 H 5.574451 4.970770 4.392810 6.073529 9.528876 47 H 9.776789 8.567528 8.855669 10.818033 13.326418 48 H 7.894993 7.254333 6.452320 8.137856 11.955041 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685652 0.000000 44 H 5.905006 4.173174 9.360456 0.000000 45 H 11.717497 9.243669 2.261385 10.099109 0.000000 46 H 8.541864 7.991181 4.803779 7.415783 4.302299 47 H 13.269023 11.115842 4.711872 11.241937 2.453860 48 H 10.584757 10.118999 6.354707 8.923263 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691303 0.0621622 0.0589692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377653089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1319 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1352 327. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000640 -0.000002879 -0.000001961 2 9 0.000000475 -0.000002328 -0.000000742 3 9 -0.000000059 0.000000562 -0.000000113 4 8 -0.000000269 0.000001302 0.000000530 5 7 -0.000000553 -0.000000868 0.000002541 6 7 0.000000306 -0.000000240 -0.000001337 7 7 -0.000000118 0.000000396 0.000003474 8 7 -0.000000512 -0.000001460 0.000005045 9 7 -0.000000320 0.000002920 -0.000000101 10 6 -0.000000028 -0.000000064 -0.000000154 11 6 0.000000285 -0.000000518 -0.000001523 12 6 -0.000000070 -0.000001434 0.000001180 13 6 -0.000000027 0.000000076 0.000000322 14 6 0.000000171 0.000000927 -0.000002456 15 6 0.000000110 -0.000000629 -0.000001288 16 6 0.000000298 -0.000001004 -0.000000272 17 6 -0.000000136 0.000001440 0.000000341 18 6 0.000000363 -0.000000776 -0.000001431 19 6 0.000000234 -0.000000933 -0.000000344 20 6 -0.000000212 0.000001647 0.000000179 21 6 -0.000000174 -0.000001772 0.000003662 22 6 0.000000461 -0.000002084 -0.000001756 23 6 -0.000000206 0.000000379 0.000000038 24 6 0.000000158 -0.000000035 -0.000001016 25 6 -0.000000517 -0.000000231 0.000004204 26 6 0.000000066 -0.000000706 -0.000001292 27 6 -0.000000063 0.000001359 -0.000000490 28 6 0.000000156 0.000000097 -0.000001053 29 6 -0.000000226 0.000002193 -0.000000425 30 6 -0.000000156 0.000001512 -0.000000584 31 6 -0.000000334 0.000002256 -0.000000187 32 1 0.000000332 -0.000001329 -0.000001833 33 1 0.000000048 -0.000001333 0.000001228 34 1 0.000000192 -0.000002324 0.000000867 35 1 0.000000028 0.000001781 -0.000002193 36 1 0.000000181 0.000001195 -0.000002566 37 1 0.000000387 0.000000582 -0.000003633 38 1 -0.000000373 0.000001295 0.000001527 39 1 -0.000000413 0.000002349 0.000000520 40 1 0.000000318 -0.000001842 -0.000000635 41 1 -0.000000398 0.000002650 0.000000480 42 1 0.000000100 -0.000002911 0.000002985 43 1 0.000000609 -0.000003059 -0.000001838 44 1 -0.000000782 0.000000888 0.000005364 45 1 0.000000462 -0.000001771 -0.000001657 46 1 -0.000000219 0.000001921 -0.000000493 47 1 0.000000211 -0.000000459 -0.000001151 48 1 -0.000000429 0.000003263 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005364 RMS 0.000001480 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 0.000000070 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= -1.46D-11 DEPred=-1.87D-11 R= 7.78D-01 Trust test= 7.78D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-7.09466534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00001 0.00001 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13550 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71820 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 -0.98966 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0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.453365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785096 2.573005 2 9 0 -3.575933 -1.125957 1.748580 3 9 0 -7.051389 -1.125030 -1.411074 4 8 0 -0.882154 0.266451 -1.285306 5 7 0 -2.115595 2.064144 0.705504 6 7 0 1.549899 -1.023390 0.242601 7 7 0 -1.794355 2.768374 -0.415991 8 7 0 -3.442168 3.817340 0.726071 9 7 0 8.661471 1.011283 -1.651978 10 6 0 -1.571930 -0.220241 -0.149374 11 6 0 -0.893975 -1.578992 0.258518 12 6 0 -1.436424 0.809748 1.008312 13 6 0 -3.058004 -0.467615 -0.480735 14 6 0 -0.817061 -2.549925 -0.934201 15 6 0 0.478254 -1.405632 0.870535 16 6 0 -3.986876 -0.904012 0.469164 17 6 0 -3.548272 -0.266478 -1.777160 18 6 0 2.663829 -0.995029 1.065032 19 6 0 -5.327194 -1.132325 0.191438 20 6 0 -4.886042 -0.481836 -2.108326 21 6 0 -3.098645 2.706273 1.366363 22 6 0 2.423527 -1.376946 2.363743 23 6 0 -5.753538 -0.911338 -1.112607 24 6 0 3.958288 -0.571921 0.500203 25 6 0 -2.621000 3.804830 -0.356629 26 6 0 5.141459 -0.594412 1.261499 27 6 0 4.024938 -0.131272 -0.833892 28 6 0 6.350348 -0.188739 0.714262 29 6 0 5.229267 0.276338 -1.392276 30 6 0 6.403543 0.251190 -0.620685 31 6 0 7.648675 0.670258 -1.189749 32 1 0 -1.535272 -2.019416 1.026494 33 1 0 -0.376972 1.023148 1.163573 34 1 0 -1.864320 0.423982 1.932566 35 1 0 -0.165974 -2.147791 -1.711282 36 1 0 -1.809382 -2.719923 -1.358793 37 1 0 -0.415354 -3.512132 -0.605521 38 1 0 -1.066917 1.224736 -1.353731 39 1 0 -2.850971 0.060761 -2.538580 40 1 0 -6.007410 -1.468691 0.964118 41 1 0 -5.253132 -0.322700 -3.115590 42 1 0 -3.519735 2.338859 2.291394 43 1 0 3.112707 -1.438318 3.192792 44 1 0 -2.623645 4.572577 -1.117844 45 1 0 5.124504 -0.935420 2.290796 46 1 0 3.117023 -0.112209 -1.424325 47 1 0 7.255022 -0.211741 1.311713 48 1 0 5.267203 0.615054 -2.421848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463808 0.000000 3 F 8.794680 4.697042 0.000000 4 O 4.668650 4.289489 6.325464 0.000000 5 N 5.155641 3.660238 6.246022 2.952355 0.000000 6 N 2.575441 5.343468 8.759402 3.148503 4.814872 7 N 6.016600 4.798458 6.617037 2.801328 1.362676 8 N 7.243442 5.049714 6.482352 4.817481 2.198617 9 N 9.385265 12.879660 15.859250 9.579666 11.082030 10 C 3.912032 2.904923 5.695173 1.415275 2.498961 11 C 2.852929 3.101358 6.395886 2.406074 3.868410 12 C 3.743180 2.978666 6.412848 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950440 14 C 3.921304 4.103215 6.412845 2.838923 5.066010 15 C 1.767061 4.157597 7.872738 3.048643 4.335278 16 C 5.267586 1.361998 3.602135 3.753325 3.516746 17 C 6.308913 3.629092 3.625322 2.762991 3.694317 18 C 2.553012 6.278456 10.026637 4.437275 5.686008 19 C 6.570199 2.343426 2.353921 4.888326 4.560268 20 C 7.450210 4.123955 2.364019 4.155529 4.698408 21 C 6.043792 3.880707 6.165811 4.230475 1.347388 22 C 1.724365 6.036136 10.202291 5.190746 5.932494 23 C 7.535918 3.602001 1.348764 5.014718 5.039211 24 C 3.998643 7.657015 11.188024 5.226929 6.624428 25 C 7.160297 5.445775 6.711461 4.050451 2.100844 26 C 4.724799 8.747155 12.493588 6.596303 7.748670 27 C 4.999353 8.088992 11.135785 4.943835 6.700428 28 C 6.102536 10.023934 13.601480 7.517617 8.760580 29 C 6.319482 9.453198 12.360367 6.112365 7.844993 30 C 6.795677 10.348908 13.548206 7.315964 8.810295 31 C 8.223336 11.741038 14.810939 8.540915 10.043698 32 H 2.778626 2.341789 6.096656 3.316048 4.137061 33 H 3.341909 3.897979 7.469359 2.612434 2.077573 34 H 3.490555 2.316415 6.362786 3.368111 2.063723 35 H 4.398461 4.964132 6.967432 2.554004 5.232808 36 H 4.789702 3.913719 5.479512 3.127872 5.219424 37 H 3.803965 4.607047 7.098178 3.867519 5.975321 38 H 5.274530 4.630903 6.429510 0.978330 2.458614 39 H 6.525631 4.507063 4.507869 2.342913 3.883092 40 H 6.964469 2.577776 2.617161 5.859939 5.262512 41 H 8.406658 5.207530 2.604388 4.775195 5.490166 42 H 5.950917 3.507528 6.178945 4.903518 2.135913 43 H 2.456337 6.849907 11.162552 6.238471 6.766756 44 H 8.093214 6.449537 7.221747 4.647962 3.142443 45 H 4.454132 8.719398 12.727614 7.093161 7.995597 46 H 4.932211 7.476006 10.218737 4.019468 6.054170 47 H 6.799630 10.878246 14.591815 8.554929 9.662071 48 H 7.142311 9.930995 12.481878 6.263214 8.147755 6 7 8 9 10 6 N 0.000000 7 N 5.098554 0.000000 8 N 6.970448 2.262725 0.000000 9 N 7.635691 10.674237 12.650184 0.000000 10 C 3.247230 3.008717 4.535004 10.416187 0.000000 11 C 2.506286 4.490572 5.986008 10.082959 1.572324 12 C 3.586758 2.448054 3.626055 10.444388 1.555467 13 C 4.697326 3.474568 4.468198 11.870343 1.542534 14 C 3.052485 5.432122 7.084473 10.150860 2.571615 15 C 1.299551 4.923640 6.532229 8.897729 2.578491 16 C 5.542694 4.367730 4.759609 12.967200 2.584975 17 C 5.535674 3.760230 4.791137 12.277058 2.560811 18 C 1.384932 6.019305 7.781837 6.883251 4.474006 19 C 6.878146 5.297676 5.323377 14.271509 3.879440 20 C 6.873244 4.794413 5.348037 13.637183 3.858661 21 C 6.064833 2.209484 1.327574 12.259026 3.632191 22 C 2.321093 6.534610 8.004309 7.793690 4.859773 23 C 7.428952 5.449833 5.575264 14.552658 4.346410 24 C 2.463842 6.714900 8.607170 5.409099 5.579331 25 C 6.408368 1.327067 1.358938 11.695126 4.164697 26 C 3.757856 7.888462 9.665863 4.843251 6.870237 27 C 2.842627 6.515117 8.589685 4.844805 5.639273 28 C 4.895245 8.738317 10.580274 3.518583 7.969275 29 C 4.230823 7.516291 9.603118 3.519604 6.931643 30 C 5.091923 8.578091 10.557898 2.596063 8.003283 31 C 6.489617 9.704206 11.686800 1.164350 9.321744 32 H 3.335391 5.007077 6.147701 10.969635 2.149660 33 H 2.957928 2.747692 4.170653 9.466832 2.167434 34 H 4.075262 3.319155 3.931936 11.134907 2.198861 35 H 2.833047 5.338360 7.228896 9.375876 2.851617 36 H 4.089920 5.568707 7.053258 11.119649 2.787021 37 H 3.282585 6.432909 8.040889 10.195347 3.518847 38 H 3.801325 1.947137 4.085216 9.735299 1.947685 39 H 5.317707 3.599026 5.011921 11.585588 2.724558 40 H 7.604722 6.132476 5.880413 15.105307 4.740462 41 H 7.619032 5.367095 5.931094 14.054816 4.728656 42 H 6.418992 3.239036 2.154567 12.872234 4.037361 43 H 3.364248 7.402624 8.756315 7.762803 5.882143 44 H 7.112252 2.106055 2.154156 11.845756 5.001514 45 H 4.120757 8.301530 9.920936 5.643160 7.162969 46 H 2.462675 5.782398 7.942830 5.661710 4.860396 47 H 5.860905 9.682834 11.445801 3.501050 8.947063 48 H 4.858204 7.650219 9.798836 3.502963 7.255040 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545277 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931362 3.900119 2.498863 0.000000 16 C 3.172697 3.119690 1.398411 3.837472 4.511110 17 C 3.593322 3.657460 1.400549 3.658445 4.951855 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456168 4.424593 2.458227 4.859830 5.851418 20 C 4.768889 4.825089 2.447648 4.712979 6.205053 21 C 4.944835 2.547153 3.672463 6.174613 5.472460 22 C 3.934287 4.638755 6.242205 4.770086 2.452464 23 C 5.093240 5.108611 2.803936 5.204383 6.558384 24 C 4.961558 5.591967 7.085299 5.364137 3.597618 25 C 5.687403 3.498113 4.296528 6.631040 6.185484 26 C 6.196922 6.730849 8.383475 6.644478 4.749359 27 C 5.242610 5.840009 7.099712 5.413399 4.136185 28 C 7.390584 7.856034 9.488039 7.724272 5.998895 29 C 6.607682 7.104842 8.370378 6.689968 5.524623 30 C 7.574717 8.026874 9.489844 7.751235 6.330706 31 C 8.951730 9.348259 10.790293 9.061101 7.743966 32 H 1.093170 2.830949 2.645475 2.154435 2.110767 33 H 2.803132 1.091826 3.480525 4.166675 2.591574 34 H 2.784943 1.089108 2.836167 4.261364 3.156430 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266247 2.720834 1.092648 3.454061 37 H 2.170869 4.725007 4.033393 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806113 3.775414 39 H 3.787134 3.891319 2.134660 3.677839 4.985590 40 H 5.163067 5.107559 3.433475 5.631377 6.486646 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135830 2.885249 3.971672 6.450512 5.658972 43 H 4.968225 5.524523 7.246706 5.806102 3.512021 44 H 6.536660 4.482065 5.098834 7.350340 7.022422 45 H 6.384859 6.909135 8.651801 6.950498 4.881176 46 H 4.590372 5.244197 6.256807 4.653997 3.728595 47 H 8.329751 8.756525 10.470762 8.698836 6.895259 48 H 7.068121 7.532764 8.616796 7.017724 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677965 6.870155 0.000000 19 C 1.387699 2.790991 8.039804 0.000000 20 C 2.762279 1.394877 8.205737 2.430363 0.000000 21 C 3.824668 4.349845 6.855403 4.591483 5.043045 22 C 6.701221 7.351367 1.374866 8.053100 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850357 1.474339 9.307500 9.221427 25 C 4.971996 4.410588 7.279366 5.656797 5.155033 26 C 9.167887 9.211537 2.517488 10.536939 10.579186 27 C 8.153787 7.632924 2.490905 9.461277 9.008476 28 C 10.364840 10.207639 3.789930 11.727263 11.589193 29 C 9.476047 8.802725 3.773090 10.767142 10.168925 30 C 10.511093 10.032150 4.287210 11.839926 11.410747 31 C 11.858177 11.251406 5.718908 13.173084 12.621023 32 H 2.750474 3.871102 4.322418 3.982829 4.839309 33 H 4.150610 4.513113 3.650920 5.485965 5.770790 34 H 2.900062 4.132129 4.823934 4.176735 5.126414 35 H 4.571720 3.870868 4.128506 5.593720 5.021165 36 H 3.373490 3.036142 5.372131 4.159168 3.877715 37 H 4.551154 4.660706 4.313690 5.515867 5.606083 38 H 4.047305 2.925771 4.969531 5.108155 4.250591 39 H 3.356723 1.083086 6.671860 3.874033 2.149662 40 H 2.155551 3.873924 8.684752 1.082992 3.416323 41 H 3.846009 2.168203 8.978190 3.405497 1.083817 42 H 3.748994 4.831327 7.131285 4.441378 5.401911 43 H 7.622842 8.392989 2.219316 8.962906 9.643480 44 H 5.862595 4.970522 7.982516 6.447426 5.625530 45 H 9.291748 9.602748 2.749722 10.662273 10.943904 46 H 7.394433 6.676409 2.679860 8.657720 8.040742 47 H 11.294663 11.236338 4.664059 12.665491 12.616460 48 H 9.813435 8.882867 4.639856 11.050966 10.217136 21 22 23 24 25 21 C 0.000000 22 C 6.939872 0.000000 23 C 5.126486 8.897538 0.000000 24 C 7.829246 2.544865 9.850681 0.000000 25 C 2.098493 7.726479 5.711964 7.948405 0.000000 26 C 8.877210 3.035533 11.155168 1.407115 9.067935 27 C 7.977357 3.786963 9.813499 1.406565 7.738809 28 C 9.904031 4.421827 12.262286 2.431996 9.878284 29 C 9.103230 4.971238 11.050375 2.432367 8.668881 30 C 10.013360 5.234326 12.222441 2.813037 9.702601 31 C 11.233163 6.642328 13.495432 4.244750 10.769673 32 H 4.989167 4.227658 4.857711 5.705385 6.083886 33 H 3.206484 3.878615 6.150666 4.666774 3.883868 34 H 2.655748 4.670641 5.116852 6.078342 4.152482 35 H 6.452473 4.889330 5.753963 4.937972 6.579965 36 H 6.207438 5.794685 4.346027 6.429291 6.650973 37 H 7.053860 4.629773 5.959653 5.384813 7.646224 38 H 3.704293 5.724645 5.156100 5.649578 3.172739 39 H 4.723205 7.343031 3.376873 7.483347 4.339568 40 H 5.104218 8.546816 2.165152 10.016713 6.404855 41 H 5.822749 9.490291 2.146821 9.898804 5.619296 42 H 1.080736 7.009622 5.209690 8.222033 3.157344 43 H 7.687287 1.079842 9.870383 2.952234 8.541920 44 H 3.143247 8.543548 6.314237 8.509158 1.081153 45 H 9.040834 2.737799 11.398049 2.167582 9.458946 46 H 7.373352 4.053388 8.911937 2.150086 7.029088 47 H 10.757148 5.080140 13.251015 3.414196 10.791294 48 H 9.418661 5.912398 11.202710 3.414756 8.755773 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419835 33 H 5.751450 4.969845 6.850357 6.206448 7.053714 34 H 7.111146 6.530310 8.327093 7.835518 8.654855 35 H 6.278476 4.732854 7.223822 5.923410 7.078352 36 H 7.726443 6.404367 8.791225 7.649920 8.764955 37 H 6.548055 5.585567 7.652548 6.843481 7.788464 38 H 6.978013 5.294901 7.828814 6.367328 7.569209 39 H 8.874051 7.086674 9.762556 8.163989 9.453074 40 H 11.187050 10.279569 12.426380 11.612951 12.629385 41 H 11.281856 9.556431 12.219921 10.639988 11.934487 42 H 9.202231 8.531767 10.309930 9.714342 10.550356 43 H 2.925390 4.330672 4.264608 5.333172 5.312876 44 H 9.625793 8.149262 10.322756 8.955512 10.020562 45 H 1.084447 3.408720 2.132062 3.878705 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.371001 3.258473 0.000000 34 H 10.015317 2.626677 1.778357 0.000000 35 H 8.323589 3.063800 4.285343 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551944 1.775492 37 H 9.102871 2.479090 4.868258 4.902487 1.773788 38 H 8.734751 4.050846 2.617916 3.475171 3.509057 39 H 10.603461 4.332200 4.555524 4.593099 3.573700 40 H 13.989385 4.506353 6.160429 4.656748 6.460752 41 H 13.082486 5.818779 6.625669 6.125803 5.584104 42 H 11.816766 4.953042 3.588876 2.556543 6.884704 43 H 6.650395 5.160836 4.728045 5.461422 5.941636 44 H 10.988804 7.016916 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947508 7.128812 6.743561 46 H 4.604687 5.593549 4.493801 6.030754 3.873501 47 H 2.681454 8.978770 7.732673 9.162533 8.243662 48 H 2.681888 8.068777 6.699142 8.357994 6.136582 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195154 4.736508 2.437530 0.000000 40 H 4.958320 6.157151 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798240 2.500073 4.304213 42 H 6.468418 7.229342 4.532607 5.381972 4.737892 43 H 6.825423 5.583467 6.725473 8.406029 9.388528 44 H 7.341773 8.396519 3.699606 4.735678 7.230585 45 H 8.036337 6.761518 7.502169 9.376750 11.223367 46 H 5.574399 4.970674 4.392921 6.073585 9.528903 47 H 9.776809 8.567557 8.855661 10.818046 13.326397 48 H 7.894949 7.254252 6.452415 8.137912 11.955069 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536961 7.685628 0.000000 44 H 5.904992 4.173174 9.360458 0.000000 45 H 11.717498 9.243580 2.261378 10.099042 0.000000 46 H 8.541907 7.991299 4.803785 7.415957 4.302299 47 H 13.269034 11.115788 4.711870 11.241909 2.453859 48 H 10.584806 10.119113 6.354713 8.923446 4.963199 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691317 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376425539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1636 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1636 725. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000002459 -0.000001896 2 9 0.000000278 -0.000002421 -0.000000424 3 9 -0.000000067 0.000000580 -0.000000089 4 8 -0.000000188 0.000001174 0.000000505 5 7 0.000000244 -0.000001277 0.000002735 6 7 -0.000000020 0.000000137 -0.000001091 7 7 -0.000000819 -0.000000016 0.000003194 8 7 -0.000000289 -0.000001017 0.000004293 9 7 -0.000000435 0.000002905 -0.000000000 10 6 0.000000022 -0.000000061 0.000000358 11 6 0.000000178 -0.000000283 -0.000001411 12 6 0.000000140 -0.000001122 0.000001178 13 6 -0.000000006 0.000000123 -0.000000307 14 6 0.000000223 0.000000836 -0.000002603 15 6 0.000000519 -0.000001191 -0.000001707 16 6 0.000000034 -0.000001091 -0.000000359 17 6 -0.000000326 0.000001412 0.000000311 18 6 0.000000177 -0.000000855 -0.000001262 19 6 0.000000092 -0.000000918 -0.000000365 20 6 -0.000000286 0.000001562 0.000000395 21 6 -0.000000168 -0.000002042 0.000003218 22 6 0.000000563 -0.000002400 -0.000001690 23 6 0.000000124 0.000000466 -0.000000163 24 6 0.000000115 -0.000000019 -0.000001156 25 6 -0.000000625 0.000000339 0.000004958 26 6 0.000000465 -0.000000669 -0.000001253 27 6 -0.000000165 0.000001487 -0.000000770 28 6 0.000000072 0.000000024 -0.000000990 29 6 -0.000000247 0.000002158 -0.000000251 30 6 -0.000000083 0.000001498 -0.000000510 31 6 -0.000000253 0.000002288 -0.000000344 32 1 0.000000492 -0.000001309 -0.000001879 33 1 -0.000000008 -0.000001294 0.000001286 34 1 0.000000235 -0.000002353 0.000000766 35 1 0.000000031 0.000001832 -0.000002182 36 1 0.000000129 0.000001224 -0.000002567 37 1 0.000000347 0.000000583 -0.000003604 38 1 -0.000000367 0.000001303 0.000001622 39 1 -0.000000344 0.000002330 0.000000633 40 1 0.000000325 -0.000001852 -0.000000605 41 1 -0.000000432 0.000002633 0.000000530 42 1 -0.000000095 -0.000002983 0.000003270 43 1 0.000000668 -0.000003007 -0.000001952 44 1 -0.000000770 0.000000788 0.000005430 45 1 0.000000416 -0.000001831 -0.000001617 46 1 -0.000000179 0.000001943 -0.000000435 47 1 0.000000193 -0.000000470 -0.000001180 48 1 -0.000000453 0.000003318 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000083 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= 1.14D-11 DEPred=-2.45D-11 R=-4.63D-01 Trust test=-4.63D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-9.86801632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.46456 0.53544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 -0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 -0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 -0.00000 0.00000 2.62237 R30 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 -0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 -0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 0.00000 2.65566 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.360335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785101 2.573014 2 9 0 -3.575943 -1.125950 1.748583 3 9 0 -7.051387 -1.125028 -1.411082 4 8 0 -0.882150 0.266437 -1.285303 5 7 0 -2.115589 2.064145 0.705494 6 7 0 1.549895 -1.023392 0.242608 7 7 0 -1.794344 2.768366 -0.416005 8 7 0 -3.442150 3.817350 0.726051 9 7 0 8.661456 1.011312 -1.651980 10 6 0 -1.571929 -0.220248 -0.149369 11 6 0 -0.893978 -1.578997 0.258531 12 6 0 -1.436424 0.809748 1.008311 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817067 -2.549938 -0.934183 15 6 0 0.478253 -1.405637 0.870544 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548266 -0.266488 -1.777161 18 6 0 2.663828 -0.995033 1.065035 19 6 0 -5.327197 -1.132320 0.191435 20 6 0 -4.886036 -0.481845 -2.108331 21 6 0 -3.098636 2.706283 1.366349 22 6 0 2.423530 -1.376951 2.363747 23 6 0 -5.753536 -0.911339 -1.112612 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620981 3.804829 -0.356648 26 6 0 5.141466 -0.594455 1.261483 27 6 0 4.024921 -0.131223 -0.833876 28 6 0 6.350352 -0.188775 0.714244 29 6 0 5.229247 0.276394 -1.392260 30 6 0 6.403534 0.251204 -0.620687 31 6 0 7.648662 0.670280 -1.189751 32 1 0 -1.535274 -2.019415 1.026510 33 1 0 -0.376971 1.023145 1.163575 34 1 0 -1.864325 0.423987 1.932565 35 1 0 -0.165979 -2.147810 -1.711266 36 1 0 -1.809388 -2.719935 -1.358773 37 1 0 -0.415363 -3.512144 -0.605497 38 1 0 -1.066909 1.224722 -1.353733 39 1 0 -2.850961 0.060745 -2.538580 40 1 0 -6.007418 -1.468681 0.964115 41 1 0 -5.253123 -0.322713 -3.115596 42 1 0 -3.519730 2.338876 2.291380 43 1 0 3.112713 -1.438321 3.192794 44 1 0 -2.623619 4.572572 -1.117867 45 1 0 5.124521 -0.935504 2.290766 46 1 0 3.116999 -0.112128 -1.424296 47 1 0 7.255034 -0.211810 1.311683 48 1 0 5.267174 0.615149 -2.421821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155650 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814865 7 N 6.016605 4.798462 6.617038 2.801326 1.362676 8 N 7.243452 5.049721 6.482363 4.817482 2.198617 9 N 9.385264 12.879660 15.859237 9.579650 11.082005 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743189 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921300 4.103215 6.412843 2.838923 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267598 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686005 19 C 6.570211 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043804 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190743 5.932499 23 C 7.535928 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624419 25 C 7.160304 5.445781 6.711469 4.050451 2.100844 26 C 4.724800 8.747169 12.493590 6.596302 7.748685 27 C 4.999352 8.088987 11.135772 4.943810 6.700385 28 C 6.102536 10.023946 13.601478 7.517612 8.760587 29 C 6.319481 9.453192 12.360353 6.112341 7.844950 30 C 6.795676 10.348910 13.548197 7.315950 8.810276 31 C 8.223335 11.741039 14.810927 8.540900 10.043675 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341914 3.897981 7.469360 2.612435 2.077573 34 H 3.490569 2.316418 6.362786 3.368110 2.063723 35 H 4.398457 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219423 37 H 3.803960 4.607047 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950933 3.507536 6.178953 4.903519 2.135913 43 H 2.456338 6.849923 11.162561 6.238468 6.766762 44 H 8.093219 6.449543 7.221756 4.647962 3.142443 45 H 4.454132 8.719421 12.727621 7.093167 7.995634 46 H 4.932210 7.475992 10.218718 4.019430 6.054101 47 H 6.799630 10.878263 14.591816 8.554929 9.662092 48 H 7.142310 9.930982 12.481857 6.263182 8.147691 6 7 8 9 10 6 N 0.000000 7 N 5.098543 0.000000 8 N 6.970439 2.262725 0.000000 9 N 7.635691 10.674204 12.650145 0.000000 10 C 3.247226 3.008717 4.535006 10.416177 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444374 1.555467 13 C 4.697322 3.474569 4.468205 11.870332 1.542534 14 C 3.052488 5.432121 7.084475 10.150868 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759618 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781832 6.883250 4.474003 19 C 6.878146 5.297678 5.323387 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064826 2.209483 1.327574 12.258997 3.632192 22 C 2.321093 6.534611 8.004313 7.793689 4.859775 23 C 7.428949 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714886 8.607156 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695084 4.164699 26 C 3.757855 7.888472 9.665877 4.843251 6.870241 27 C 2.842628 6.515066 8.589631 4.844805 5.639256 28 C 4.895244 8.738319 10.580278 3.518583 7.969276 29 C 4.230824 7.516238 9.603059 3.519604 6.931625 30 C 5.091923 8.578065 10.557869 2.596063 8.003275 31 C 6.489617 9.704175 11.686765 1.164350 9.321734 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957923 2.747693 4.170651 9.466819 2.167435 34 H 4.075262 3.319155 3.931936 11.134899 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089922 5.568706 7.053261 11.119656 2.787020 37 H 3.282592 6.432908 8.040892 10.195363 3.518846 38 H 3.801314 1.947134 4.085216 9.735275 1.947684 39 H 5.317697 3.599024 5.011925 11.585568 2.724557 40 H 7.604725 6.132478 5.880424 15.105302 4.740463 41 H 7.619025 5.367095 5.931103 14.054796 4.728656 42 H 6.418989 3.239036 2.154567 12.872211 4.037363 43 H 3.364248 7.402625 8.756320 7.762801 5.882145 44 H 7.112238 2.106055 2.154156 11.845707 5.001516 45 H 4.120755 8.301563 9.920978 5.643160 7.162981 46 H 2.462678 5.782317 7.942747 5.661710 4.860367 47 H 5.860904 9.682851 11.445822 3.501049 8.947068 48 H 4.858205 7.650143 9.798751 3.502963 7.255016 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424595 2.458227 4.859829 5.851423 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770084 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591963 7.085295 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730863 8.383478 6.644469 4.749359 27 C 5.242611 5.839980 7.099697 5.413417 4.136186 28 C 7.390583 7.856042 9.488039 7.724267 5.998894 29 C 6.607683 7.104814 8.370362 6.689985 5.524623 30 C 7.574717 8.026863 9.489835 7.751241 6.330706 31 C 8.951730 9.348246 10.790283 9.061108 7.743966 32 H 1.093170 2.830948 2.645479 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384856 6.909167 8.651810 6.950478 4.881174 46 H 4.590375 5.244148 6.256783 4.654030 3.728596 47 H 8.329750 8.756544 10.470766 8.698825 6.895259 48 H 7.068122 7.532721 8.616774 7.017751 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205733 2.430363 0.000000 21 C 3.824675 4.349850 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221419 25 C 4.972003 4.410594 7.279358 5.656805 5.155040 26 C 9.167895 9.211534 2.517488 10.536946 10.579184 27 C 8.153777 7.632906 2.490905 9.461267 9.008459 28 C 10.364845 10.207634 3.789930 11.727266 11.589187 29 C 9.476036 8.802705 3.773090 10.767130 10.168906 30 C 10.511089 10.032136 4.287209 11.839921 11.410733 31 C 11.858172 11.251390 5.718907 13.173078 12.621008 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593717 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131287 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291762 9.602752 2.749722 10.662286 10.943907 46 H 7.394414 6.676383 2.679860 8.657703 8.040719 47 H 11.294672 11.236336 4.664059 12.665498 12.616458 48 H 9.813417 8.882840 4.639856 11.050948 10.217111 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829237 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711972 7.948388 0.000000 26 C 8.877227 3.035534 11.155170 1.407115 9.067945 27 C 7.977312 3.786963 9.813486 1.406565 7.738751 28 C 9.904039 4.421827 12.262285 2.431996 9.878284 29 C 9.103182 4.971237 11.050359 2.432367 8.668819 30 C 10.013339 5.234325 12.222432 2.813037 9.702568 31 C 11.233137 6.642327 13.495421 4.244750 10.769634 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666769 3.883867 34 H 2.655749 4.670653 5.116852 6.078344 4.152483 35 H 6.452473 4.889326 5.753959 4.937973 6.579965 36 H 6.207439 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384819 7.646226 38 H 3.704292 5.724642 5.156100 5.649564 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339572 40 H 5.104226 8.546828 2.165152 10.016716 6.404863 41 H 5.822754 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209698 8.222028 3.157344 43 H 7.687295 1.079842 9.870391 2.952233 8.541920 44 H 3.143247 8.543546 6.314245 8.509137 1.081153 45 H 9.040878 2.737800 11.398056 2.167582 9.458983 46 H 7.373280 4.053387 8.911917 2.150086 7.029000 47 H 10.757172 5.080140 13.251017 3.414197 10.791311 48 H 9.418591 5.912397 11.202689 3.414756 8.755683 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751466 4.969812 6.850367 6.206418 7.053703 34 H 7.111166 6.530289 8.327106 7.835497 8.654850 35 H 6.278465 4.732872 7.223815 5.923428 7.078356 36 H 7.726434 6.404382 8.791220 7.649935 8.764960 37 H 6.548044 5.585598 7.652543 6.843511 7.788477 38 H 6.978014 5.294863 7.828810 6.367291 7.569188 39 H 8.874044 7.086651 9.762546 8.163965 9.453056 40 H 11.187060 10.279561 12.426386 11.612942 12.629383 41 H 11.281850 9.556412 12.219912 10.639967 11.934471 42 H 9.202252 8.531728 10.309942 9.714301 10.550340 43 H 2.925391 4.330670 4.264608 5.333169 5.312874 44 H 9.625800 8.149198 10.322753 8.955442 10.020524 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370988 3.258469 0.000000 34 H 10.015310 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285345 4.772423 0.000000 36 H 10.048723 2.501088 4.735473 4.551942 1.775492 37 H 9.102885 2.479090 4.868258 4.902487 1.773788 38 H 8.734728 4.050846 2.617917 3.475169 3.509057 39 H 10.603441 4.332201 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160431 4.656749 6.460749 41 H 13.082468 5.818784 6.625669 6.125802 5.584099 42 H 11.816745 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728048 5.461435 5.941633 44 H 10.988759 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864843 5.947544 7.128849 6.743540 46 H 4.604688 5.593553 4.493745 6.030714 3.873538 47 H 2.681454 8.978768 7.732694 9.162556 8.243649 48 H 2.681888 8.068780 6.699097 8.357960 6.136610 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737902 43 H 6.825422 5.583465 6.725470 8.406025 9.388542 44 H 7.341776 8.396520 3.699605 4.735683 7.230593 45 H 8.036319 6.761488 7.502183 9.376748 11.223383 46 H 5.574427 4.970726 4.392861 6.073554 9.528888 47 H 9.776798 8.567542 8.855665 10.818038 13.326408 48 H 7.894972 7.254296 6.452364 8.137881 11.955054 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.905000 4.173174 9.360456 0.000000 45 H 11.717498 9.243627 2.261382 10.099077 0.000000 46 H 8.541884 7.991235 4.803782 7.415862 4.302299 47 H 13.269027 11.115815 4.711871 11.241922 2.453859 48 H 10.584779 10.119050 6.354710 8.923347 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691309 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377128678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3408 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1352 327. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000578 -0.000002681 -0.000001934 2 9 0.000000376 -0.000002353 -0.000000680 3 9 -0.000000079 0.000000568 -0.000000109 4 8 -0.000000216 0.000001259 0.000000505 5 7 -0.000000300 -0.000000973 0.000002695 6 7 0.000000186 -0.000000074 -0.000001222 7 7 -0.000000372 0.000000214 0.000003242 8 7 -0.000000435 -0.000001357 0.000004827 9 7 -0.000000391 0.000002905 -0.000000046 10 6 -0.000000011 -0.000000066 0.000000050 11 6 0.000000239 -0.000000434 -0.000001474 12 6 0.000000044 -0.000001327 0.000001193 13 6 -0.000000052 0.000000090 0.000000063 14 6 0.000000192 0.000000879 -0.000002530 15 6 0.000000287 -0.000000884 -0.000001452 16 6 0.000000215 -0.000001059 -0.000000213 17 6 -0.000000202 0.000001435 0.000000323 18 6 0.000000303 -0.000000781 -0.000001386 19 6 0.000000196 -0.000000923 -0.000000344 20 6 -0.000000246 0.000001615 0.000000248 21 6 -0.000000202 -0.000001864 0.000003465 22 6 0.000000506 -0.000002239 -0.000001732 23 6 -0.000000074 0.000000411 -0.000000041 24 6 0.000000156 -0.000000030 -0.000001058 25 6 -0.000000517 0.000000004 0.000004517 26 6 0.000000185 -0.000000694 -0.000001281 27 6 -0.000000114 0.000001400 -0.000000586 28 6 0.000000098 0.000000044 -0.000000954 29 6 -0.000000278 0.000002171 -0.000000377 30 6 -0.000000156 0.000001504 -0.000000566 31 6 -0.000000195 0.000002305 -0.000000302 32 1 0.000000398 -0.000001316 -0.000001850 33 1 0.000000033 -0.000001312 0.000001252 34 1 0.000000204 -0.000002342 0.000000822 35 1 0.000000027 0.000001805 -0.000002182 36 1 0.000000159 0.000001209 -0.000002565 37 1 0.000000366 0.000000589 -0.000003618 38 1 -0.000000368 0.000001304 0.000001574 39 1 -0.000000381 0.000002342 0.000000567 40 1 0.000000320 -0.000001848 -0.000000624 41 1 -0.000000417 0.000002644 0.000000496 42 1 0.000000033 -0.000002926 0.000003064 43 1 0.000000641 -0.000003038 -0.000001886 44 1 -0.000000778 0.000000854 0.000005382 45 1 0.000000446 -0.000001783 -0.000001647 46 1 -0.000000198 0.000001924 -0.000000474 47 1 0.000000224 -0.000000452 -0.000001156 48 1 -0.000000432 0.000003280 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005382 RMS 0.000001476 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 0.000000022 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= -5.46D-11 DEPred=-2.36D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-7.23138785D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 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2.10436 A59 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A61 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 A62 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A63 2.12516 -0.00000 0.00000 0.00000 0.00000 2.12516 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A65 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A66 2.00340 -0.00000 0.00000 -0.00000 -0.00000 2.00340 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15669 -0.00000 0.00000 -0.00000 -0.00000 2.15669 A69 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A71 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 A72 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A73 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A74 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A75 2.09287 -0.00000 0.00000 0.00000 0.00000 2.09287 A76 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A77 2.09207 -0.00000 0.00000 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0.00816 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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=-5.035217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785099 2.573007 2 9 0 -3.575938 -1.125958 1.748580 3 9 0 -7.051388 -1.125027 -1.411080 4 8 0 -0.882152 0.266447 -1.285304 5 7 0 -2.115593 2.064143 0.705503 6 7 0 1.549897 -1.023391 0.242602 7 7 0 -1.794351 2.768371 -0.415992 8 7 0 -3.442161 3.817343 0.726070 9 7 0 8.661466 1.011291 -1.651980 10 6 0 -1.571930 -0.220244 -0.149372 11 6 0 -0.893976 -1.578995 0.258522 12 6 0 -1.436424 0.809747 1.008313 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817063 -2.549928 -0.934197 15 6 0 0.478254 -1.405635 0.870537 16 6 0 -3.986878 -0.904013 0.469163 17 6 0 -3.548269 -0.266480 -1.777160 18 6 0 2.663828 -0.995031 1.065032 19 6 0 -5.327196 -1.132324 0.191435 20 6 0 -4.886040 -0.481836 -2.108329 21 6 0 -3.098642 2.706276 1.366362 22 6 0 2.423528 -1.376949 2.363744 23 6 0 -5.753537 -0.911337 -1.112611 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620992 3.804830 -0.356630 26 6 0 5.141459 -0.594414 1.261497 27 6 0 4.024934 -0.131268 -0.833892 28 6 0 6.350347 -0.188739 0.714259 29 6 0 5.229262 0.276344 -1.392276 30 6 0 6.403540 0.251194 -0.620687 31 6 0 7.648670 0.670264 -1.189751 32 1 0 -1.535272 -2.019417 1.026498 33 1 0 -0.376972 1.023145 1.163576 34 1 0 -1.864322 0.423981 1.932567 35 1 0 -0.165976 -2.147796 -1.711278 36 1 0 -1.809384 -2.719925 -1.358788 37 1 0 -0.415358 -3.512136 -0.605516 38 1 0 -1.066914 1.224732 -1.353729 39 1 0 -2.850967 0.060759 -2.538579 40 1 0 -6.007414 -1.468689 0.964114 41 1 0 -5.253128 -0.322700 -3.115593 42 1 0 -3.519733 2.338863 2.291393 43 1 0 3.112709 -1.438321 3.192791 44 1 0 -2.623634 4.572577 -1.117846 45 1 0 5.124505 -0.935424 2.290793 46 1 0 3.117019 -0.112204 -1.424323 47 1 0 7.255022 -0.211742 1.311709 48 1 0 5.267197 0.615063 -2.421848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463815 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668649 4.289490 6.325464 0.000000 5 N 5.155643 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148499 4.814869 7 N 6.016600 4.798460 6.617038 2.801327 1.362676 8 N 7.243444 5.049718 6.482357 4.817482 2.198617 9 N 9.385265 12.879662 15.859245 9.579660 11.082022 10 C 3.912033 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743182 2.978669 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157601 7.872739 3.048641 4.335278 16 C 5.267591 1.361998 3.602135 3.753326 3.516748 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278460 10.026637 4.437272 5.686007 19 C 6.570204 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698408 21 C 6.043795 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036143 10.202293 5.190744 5.932495 23 C 7.535923 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657019 11.188023 5.226925 6.624424 25 C 7.160299 5.445778 6.711465 4.050451 2.100844 26 C 4.724799 8.747160 12.493588 6.596300 7.748668 27 C 4.999353 8.088994 11.135781 4.943829 6.700421 28 C 6.102536 10.023938 13.601478 7.517612 8.760576 29 C 6.319482 9.453199 12.360363 6.112359 7.844986 30 C 6.795677 10.348911 13.548202 7.315959 8.810289 31 C 8.223336 11.741041 14.810934 8.540909 10.043691 32 H 2.778626 2.341792 6.096659 3.316047 4.137061 33 H 3.341909 3.897981 7.469359 2.612434 2.077573 34 H 3.490560 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964132 6.967430 2.554004 5.232807 36 H 4.789702 3.913717 5.479511 3.127872 5.219423 37 H 3.803964 4.607047 7.098178 3.867518 5.975321 38 H 5.274529 4.630904 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964476 2.577775 2.617161 5.859939 5.262514 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950922 3.507532 6.178950 4.903518 2.135913 43 H 2.456337 6.849914 11.162556 6.238469 6.766757 44 H 8.093214 6.449541 7.221751 4.647963 3.142443 45 H 4.454132 8.719404 12.727615 7.093158 7.995596 46 H 4.932211 7.476007 10.218732 4.019462 6.054162 47 H 6.799630 10.878251 14.591814 8.554925 9.662068 48 H 7.142311 9.930995 12.481871 6.263207 8.147745 6 7 8 9 10 6 N 0.000000 7 N 5.098550 0.000000 8 N 6.970445 2.262725 0.000000 9 N 7.635691 10.674226 12.650171 0.000000 10 C 3.247229 3.008717 4.535005 10.416184 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586757 2.448054 3.626055 10.444384 1.555467 13 C 4.697325 3.474568 4.468202 11.870339 1.542534 14 C 3.052487 5.432121 7.084474 10.150862 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759613 12.967199 2.584976 17 C 5.535672 3.760230 4.791140 12.277052 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474004 19 C 6.878146 5.297677 5.323382 14.271507 3.879441 20 C 6.873241 4.794412 5.348041 13.637177 3.858662 21 C 6.064830 2.209483 1.327574 12.259017 3.632191 22 C 2.321093 6.534609 8.004308 7.793689 4.859773 23 C 7.428951 5.449833 5.575269 14.552654 4.346410 24 C 2.463842 6.714894 8.607164 5.409099 5.579329 25 C 6.408364 1.327067 1.358938 11.695112 4.164698 26 C 3.757856 7.888457 9.665858 4.843251 6.870236 27 C 2.842627 6.515108 8.589675 4.844805 5.639270 28 C 4.895245 8.738311 10.580267 3.518583 7.969274 29 C 4.230823 7.516281 9.603106 3.519604 6.931639 30 C 5.091923 8.578082 10.557888 2.596063 8.003281 31 C 6.489617 9.704196 11.686788 1.164350 9.321741 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957926 2.747693 4.170652 9.466829 2.167434 34 H 4.075262 3.319155 3.931936 11.134906 2.198861 35 H 2.833047 5.338359 7.228896 9.375878 2.851616 36 H 4.089921 5.568707 7.053260 11.119651 2.787020 37 H 3.282588 6.432909 8.040891 10.195352 3.518846 38 H 3.801320 1.947136 4.085216 9.735291 1.947684 39 H 5.317702 3.599025 5.011923 11.585580 2.724557 40 H 7.604724 6.132477 5.880419 15.105307 4.740463 41 H 7.619029 5.367095 5.931099 14.054807 4.728656 42 H 6.418991 3.239036 2.154567 12.872227 4.037362 43 H 3.364248 7.402623 8.756315 7.762803 5.882143 44 H 7.112246 2.106055 2.154156 11.845739 5.001515 45 H 4.120757 8.301527 9.920933 5.643160 7.162969 46 H 2.462675 5.782387 7.942819 5.661710 4.860392 47 H 5.860905 9.682829 11.445795 3.501050 8.947061 48 H 4.858204 7.650207 9.798822 3.502963 7.255036 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859830 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638756 6.242206 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591966 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196922 6.730848 8.383474 6.644479 4.749359 27 C 5.242610 5.840005 7.099709 5.413401 4.136185 28 C 7.390584 7.856033 9.488038 7.724273 5.998895 29 C 6.607682 7.104838 8.370374 6.689970 5.524623 30 C 7.574717 8.026871 9.489841 7.751237 6.330706 31 C 8.951730 9.348256 10.790290 9.061103 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166675 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156432 35 H 2.175691 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677838 4.985588 40 H 5.163068 5.107560 3.433475 5.631377 6.486649 41 H 5.653771 5.732039 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658974 43 H 4.968225 5.524525 7.246707 5.806101 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022421 45 H 6.384859 6.909136 8.651801 6.950497 4.881176 46 H 4.590372 5.244192 6.256803 4.654001 3.728595 47 H 8.329751 8.756525 10.470761 8.698837 6.895259 48 H 7.068121 7.532758 8.616792 7.017728 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349847 6.855401 4.591487 5.043047 22 C 6.701225 7.351366 1.374866 8.053104 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850354 1.474339 9.307500 9.221424 25 C 4.971999 4.410591 7.279362 5.656801 5.155036 26 C 9.167889 9.211534 2.517488 10.536941 10.579184 27 C 8.153786 7.632919 2.490905 9.461276 9.008471 28 C 10.364841 10.207635 3.789930 11.727264 11.589189 29 C 9.476046 8.802719 3.773090 10.767139 10.168919 30 C 10.511092 10.032144 4.287210 11.839925 11.410741 31 C 11.858176 11.251400 5.718908 13.173082 12.621017 32 H 2.750477 3.871104 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823936 4.176736 5.126414 35 H 4.571719 3.870866 4.128505 5.593719 5.021163 36 H 3.373488 3.036141 5.372132 4.159167 3.877714 37 H 4.551154 4.660705 4.313692 5.515867 5.606083 38 H 4.047306 2.925770 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748998 4.831329 7.131285 4.441383 5.401915 43 H 7.622847 8.392989 2.219315 8.962911 9.643481 44 H 5.862599 4.970525 7.982510 6.447430 5.625534 45 H 9.291751 9.602746 2.749722 10.662276 10.943903 46 H 7.394430 6.676403 2.679860 8.657718 8.040736 47 H 11.294665 11.236334 4.664060 12.665492 12.616457 48 H 9.813432 8.882859 4.639856 11.050962 10.217128 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829243 2.544865 9.850679 0.000000 25 C 2.098493 7.726477 5.711968 7.948398 0.000000 26 C 8.877207 3.035533 11.155168 1.407115 9.067929 27 C 7.977349 3.786963 9.813495 1.406565 7.738798 28 C 9.904026 4.421827 12.262284 2.431996 9.878276 29 C 9.103221 4.971238 11.050370 2.432367 8.668868 30 C 10.013353 5.234326 12.222438 2.813037 9.702589 31 C 11.233155 6.642328 13.495428 4.244750 10.769660 32 H 4.989169 4.227658 4.857714 5.705385 6.083888 33 H 3.206484 3.878615 6.150667 4.666772 3.883868 34 H 2.655749 4.670645 5.116852 6.078343 4.152483 35 H 6.452473 4.889329 5.753961 4.937972 6.579965 36 H 6.207438 5.794685 4.346025 6.429292 6.650975 37 H 7.053861 4.629773 5.959653 5.384815 7.646225 38 H 3.704293 5.724643 5.156100 5.649572 3.172739 39 H 4.723206 7.343028 3.376873 7.483342 4.339569 40 H 5.104223 8.546822 2.165152 10.016715 6.404859 41 H 5.822751 9.490291 2.146821 9.898800 5.619299 42 H 1.080736 7.009625 5.209695 8.222031 3.157344 43 H 7.687289 1.079842 9.870387 2.952234 8.541918 44 H 3.143247 8.543545 6.314240 8.509149 1.081153 45 H 9.040834 2.737799 11.398050 2.167582 9.458942 46 H 7.373343 4.053388 8.911932 2.150086 7.029075 47 H 10.757145 5.080140 13.251014 3.414197 10.791286 48 H 9.418650 5.912398 11.202704 3.414756 8.755757 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419836 33 H 5.751449 4.969842 6.850356 6.206445 7.053711 34 H 7.111149 6.530309 8.327094 7.835516 8.654854 35 H 6.278475 4.732855 7.223822 5.923412 7.078353 36 H 7.726443 6.404369 8.791226 7.649922 8.764957 37 H 6.548057 5.585572 7.652551 6.843486 7.788469 38 H 6.978008 5.294893 7.828808 6.367320 7.569201 39 H 8.874046 7.086667 9.762550 8.163981 9.453066 40 H 11.187054 10.279569 12.426382 11.612950 12.629385 41 H 11.281852 9.556424 12.219916 10.639980 11.934480 42 H 9.202230 8.531761 10.309927 9.714335 10.550351 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625785 8.149249 10.322746 8.955496 10.020548 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258471 0.000000 34 H 10.015316 2.626676 1.778357 0.000000 35 H 8.323590 3.063800 4.285344 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551943 1.775492 37 H 9.102876 2.479090 4.868258 4.902487 1.773788 38 H 8.734743 4.050846 2.617916 3.475170 3.509057 39 H 10.603453 4.332201 4.555523 4.593098 3.573698 40 H 13.989385 4.506356 6.160430 4.656749 6.460751 41 H 13.082479 5.818782 6.625669 6.125803 5.584102 42 H 11.816760 4.953044 3.588876 2.556543 6.884705 43 H 6.650395 5.160836 4.728045 5.461427 5.941635 44 H 10.988788 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947508 7.128816 6.743560 46 H 4.604688 5.593550 4.493797 6.030751 3.873504 47 H 2.681454 8.978770 7.732672 9.162535 8.243662 48 H 2.681888 8.068777 6.699138 8.357991 6.136585 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013927 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958318 6.157151 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381973 4.737898 43 H 6.825423 5.583467 6.725471 8.406027 9.388534 44 H 7.341774 8.396520 3.699606 4.735680 7.230589 45 H 8.036337 6.761518 7.502165 9.376746 11.223372 46 H 5.574401 4.970680 4.392912 6.073576 9.528901 47 H 9.776810 8.567560 8.855656 10.818040 13.326400 48 H 7.894951 7.254258 6.452406 8.137903 11.955067 41 42 43 44 45 41 H 0.000000 42 H 6.270890 0.000000 43 H 10.536962 7.685632 0.000000 44 H 5.904995 4.173174 9.360456 0.000000 45 H 11.717496 9.243582 2.261378 10.099037 0.000000 46 H 8.541900 7.991292 4.803785 7.415942 4.302299 47 H 13.269029 11.115786 4.711870 11.241899 2.453859 48 H 10.584797 10.119104 6.354713 8.923428 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691314 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375819697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 367 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1636 725. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000566 -0.000002572 -0.000001893 2 9 0.000000366 -0.000002392 -0.000000496 3 9 -0.000000059 0.000000573 -0.000000094 4 8 -0.000000215 0.000001243 0.000000496 5 7 0.000000043 -0.000001173 0.000002633 6 7 0.000000080 0.000000008 -0.000001156 7 7 -0.000000602 0.000000075 0.000003253 8 7 -0.000000352 -0.000001103 0.000004472 9 7 -0.000000404 0.000002908 -0.000000028 10 6 0.000000019 -0.000000051 0.000000227 11 6 0.000000209 -0.000000345 -0.000001445 12 6 0.000000071 -0.000001197 0.000001155 13 6 0.000000003 0.000000117 -0.000000112 14 6 0.000000206 0.000000857 -0.000002569 15 6 0.000000423 -0.000001014 -0.000001600 16 6 0.000000101 -0.000001060 -0.000000349 17 6 -0.000000299 0.000001418 0.000000300 18 6 0.000000210 -0.000000816 -0.000001301 19 6 0.000000112 -0.000000922 -0.000000380 20 6 -0.000000271 0.000001581 0.000000349 21 6 -0.000000177 -0.000001956 0.000003342 22 6 0.000000537 -0.000002326 -0.000001714 23 6 0.000000053 0.000000451 -0.000000112 24 6 0.000000115 -0.000000015 -0.000001128 25 6 -0.000000612 0.000000134 0.000004813 26 6 0.000000367 -0.000000677 -0.000001265 27 6 -0.000000141 0.000001446 -0.000000686 28 6 0.000000102 0.000000045 -0.000000999 29 6 -0.000000250 0.000002169 -0.000000303 30 6 -0.000000119 0.000001498 -0.000000516 31 6 -0.000000262 0.000002283 -0.000000308 32 1 0.000000438 -0.000001325 -0.000001857 33 1 -0.000000005 -0.000001308 0.000001269 34 1 0.000000212 -0.000002351 0.000000807 35 1 0.000000027 0.000001817 -0.000002177 36 1 0.000000141 0.000001214 -0.000002568 37 1 0.000000358 0.000000581 -0.000003609 38 1 -0.000000354 0.000001305 0.000001592 39 1 -0.000000365 0.000002330 0.000000605 40 1 0.000000328 -0.000001849 -0.000000611 41 1 -0.000000419 0.000002636 0.000000522 42 1 -0.000000058 -0.000002972 0.000003218 43 1 0.000000650 -0.000003023 -0.000001927 44 1 -0.000000769 0.000000806 0.000005414 45 1 0.000000430 -0.000001821 -0.000001630 46 1 -0.000000185 0.000001940 -0.000000448 47 1 0.000000198 -0.000000471 -0.000001177 48 1 -0.000000444 0.000003307 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005414 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000042 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= 1.64D-11 DEPred=-5.04D-12 R=-3.25D+00 Trust test=-3.25D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.49441261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40659 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00001 0.00001 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 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-0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.114840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785102 2.573018 2 9 0 -3.575948 -1.125947 1.748584 3 9 0 -7.051385 -1.125027 -1.411089 4 8 0 -0.882147 0.266432 -1.285300 5 7 0 -2.115588 2.064144 0.705491 6 7 0 1.549894 -1.023393 0.242611 7 7 0 -1.794340 2.768363 -0.416009 8 7 0 -3.442144 3.817354 0.726044 9 7 0 8.661449 1.011323 -1.651984 10 6 0 -1.571929 -0.220250 -0.149366 11 6 0 -0.893979 -1.578999 0.258537 12 6 0 -1.436425 0.809748 1.008312 13 6 0 -3.058003 -0.467621 -0.480732 14 6 0 -0.817070 -2.549943 -0.934173 15 6 0 0.478253 -1.405638 0.870549 16 6 0 -3.986882 -0.904009 0.469164 17 6 0 -3.548263 -0.266492 -1.777162 18 6 0 2.663828 -0.995034 1.065037 19 6 0 -5.327199 -1.132319 0.191432 20 6 0 -4.886032 -0.481848 -2.108334 21 6 0 -3.098634 2.706288 1.366344 22 6 0 2.423532 -1.376953 2.363749 23 6 0 -5.753535 -0.911339 -1.112617 24 6 0 3.958283 -0.571921 0.500204 25 6 0 -2.620973 3.804829 -0.356654 26 6 0 5.141469 -0.594471 1.261476 27 6 0 4.024914 -0.131205 -0.833870 28 6 0 6.350354 -0.188788 0.714237 29 6 0 5.229239 0.276415 -1.392256 30 6 0 6.403530 0.251209 -0.620689 31 6 0 7.648657 0.670288 -1.189754 32 1 0 -1.535275 -2.019414 1.026519 33 1 0 -0.376973 1.023143 1.163579 34 1 0 -1.864329 0.423989 1.932566 35 1 0 -0.165981 -2.147818 -1.711258 36 1 0 -1.809392 -2.719940 -1.358763 37 1 0 -0.415367 -3.512149 -0.605485 38 1 0 -1.066905 1.224717 -1.353731 39 1 0 -2.850955 0.060739 -2.538580 40 1 0 -6.007421 -1.468677 0.964111 41 1 0 -5.253116 -0.322717 -3.115601 42 1 0 -3.519730 2.338883 2.291375 43 1 0 3.112717 -1.438322 3.192795 44 1 0 -2.623608 4.572571 -1.117875 45 1 0 5.124528 -0.935537 2.290754 46 1 0 3.116989 -0.112098 -1.424285 47 1 0 7.255039 -0.211836 1.311669 48 1 0 5.267162 0.615184 -2.421812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463832 0.000000 3 F 8.794696 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155654 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343476 8.759398 3.148489 4.814862 7 N 6.016607 4.798463 6.617038 2.801325 1.362676 8 N 7.243457 5.049725 6.482368 4.817482 2.198617 9 N 9.385264 12.879662 15.859230 9.579642 11.081997 10 C 3.912038 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743192 2.978671 6.412850 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921299 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157610 7.872742 3.048637 4.335279 16 C 5.267604 1.361998 3.602135 3.753326 3.516750 17 C 6.308920 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278469 10.026638 4.437264 5.686005 19 C 6.570217 2.343426 2.353921 4.888326 4.560272 20 C 7.450219 4.123955 2.364018 4.155527 4.698409 21 C 6.043810 3.880716 6.165821 4.230475 1.347388 22 C 1.724365 6.036158 10.202301 5.190741 5.932503 23 C 7.535933 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657026 11.188019 5.226913 6.624416 25 C 7.160307 5.445783 6.711473 4.050451 2.100845 26 C 4.724800 8.747177 12.493590 6.596300 7.748692 27 C 4.999352 8.088986 11.135766 4.943799 6.700370 28 C 6.102536 10.023952 13.601477 7.517609 8.760591 29 C 6.319481 9.453191 12.360345 6.112330 7.844935 30 C 6.795676 10.348913 13.548192 7.315943 8.810269 31 C 8.223335 11.741041 14.810921 8.540892 10.043668 32 H 2.778626 2.341796 6.096666 3.316048 4.137061 33 H 3.341915 3.897982 7.469360 2.612436 2.077573 34 H 3.490576 2.316418 6.362785 3.368110 2.063723 35 H 4.398456 4.964131 6.967423 2.554004 5.232807 36 H 4.789700 3.913712 5.479505 3.127874 5.219422 37 H 3.803958 4.607046 7.098174 3.867519 5.975321 38 H 5.274529 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342910 3.883090 40 H 6.964491 2.577775 2.617161 5.859939 5.262517 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950940 3.507539 6.178957 4.903519 2.135913 43 H 2.456338 6.849932 11.162566 6.238465 6.766766 44 H 8.093220 6.449546 7.221759 4.647962 3.142443 45 H 4.454132 8.719432 12.727624 7.093168 7.995650 46 H 4.932210 7.475988 10.218710 4.019414 6.054075 47 H 6.799630 10.878271 14.591817 8.554928 9.662101 48 H 7.142310 9.930978 12.481846 6.263169 8.147668 6 7 8 9 10 6 N 0.000000 7 N 5.098539 0.000000 8 N 6.970436 2.262725 0.000000 9 N 7.635691 10.674192 12.650130 0.000000 10 C 3.247224 3.008716 4.535008 10.416173 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444370 1.555466 13 C 4.697321 3.474568 4.468208 11.870327 1.542535 14 C 3.052490 5.432120 7.084476 10.150871 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759622 12.967192 2.584977 17 C 5.535665 3.760229 4.791148 12.277033 2.560811 18 C 1.384932 6.019295 7.781830 6.883250 4.474002 19 C 6.878146 5.297678 5.323392 14.271498 3.879442 20 C 6.873235 4.794412 5.348051 13.637158 3.858662 21 C 6.064825 2.209483 1.327574 12.258987 3.632193 22 C 2.321093 6.534612 8.004316 7.793689 4.859776 23 C 7.428948 5.449834 5.575279 14.552639 4.346410 24 C 2.463842 6.714881 8.607151 5.409098 5.579324 25 C 6.408352 1.327067 1.358937 11.695068 4.164700 26 C 3.757855 7.888477 9.665883 4.843251 6.870242 27 C 2.842629 6.515046 8.589610 4.844805 5.639249 28 C 4.895244 8.738321 10.580280 3.518583 7.969276 29 C 4.230824 7.516218 9.603037 3.519604 6.931619 30 C 5.091923 8.578055 10.557858 2.596063 8.003272 31 C 6.489617 9.704164 11.686751 1.164350 9.321731 32 H 3.335391 5.007076 6.147707 10.969636 2.149660 33 H 2.957923 2.747694 4.170650 9.466816 2.167435 34 H 4.075264 3.319156 3.931936 11.134898 2.198860 35 H 2.833049 5.338357 7.228897 9.375885 2.851616 36 H 4.089923 5.568705 7.053262 11.119659 2.787020 37 H 3.282595 6.432907 8.040893 10.195369 3.518846 38 H 3.801308 1.947133 4.085216 9.735264 1.947684 39 H 5.317692 3.599023 5.011928 11.585557 2.724556 40 H 7.604726 6.132478 5.880429 15.105301 4.740464 41 H 7.619021 5.367094 5.931108 14.054785 4.728656 42 H 6.418989 3.239036 2.154567 12.872204 4.037364 43 H 3.364248 7.402626 8.756323 7.762800 5.882146 44 H 7.112233 2.106055 2.154156 11.845687 5.001517 45 H 4.120754 8.301577 9.920995 5.643160 7.162985 46 H 2.462679 5.782285 7.942715 5.661711 4.860356 47 H 5.860904 9.682858 11.445831 3.501049 8.947070 48 H 4.858206 7.650113 9.798718 3.502963 7.255006 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511117 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944838 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638765 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591963 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730870 8.383479 6.644466 4.749358 27 C 5.242611 5.839970 7.099690 5.413424 4.136186 28 C 7.390583 7.856047 9.488039 7.724265 5.998894 29 C 6.607683 7.104804 8.370355 6.689992 5.524623 30 C 7.574717 8.026861 9.489832 7.751244 6.330706 31 C 8.951730 9.348243 10.790279 9.061111 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480527 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985584 40 H 5.163071 5.107561 3.433475 5.631374 6.486655 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658980 43 H 4.968226 5.524534 7.246713 5.806099 3.512022 44 H 6.536661 4.482066 5.098842 7.350342 7.022418 45 H 6.384855 6.909180 8.651814 6.950471 4.881173 46 H 4.590376 5.244130 6.256773 4.654042 3.728597 47 H 8.329749 8.756552 10.470768 8.698821 6.895258 48 H 7.068123 7.532707 8.616764 7.017761 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349852 6.855401 4.591494 5.043053 22 C 6.701235 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850345 1.474339 9.307501 9.221415 25 C 4.972006 4.410597 7.279355 5.656809 5.155043 26 C 9.167899 9.211532 2.517488 10.536949 10.579182 27 C 8.153773 7.632897 2.490905 9.461263 9.008450 28 C 10.364847 10.207630 3.789930 11.727268 11.589183 29 C 9.476032 8.802695 3.773090 10.767125 10.168896 30 C 10.511088 10.032129 4.287209 11.839919 11.410726 31 C 11.858170 11.251383 5.718907 13.173075 12.621000 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650920 5.485967 5.770792 34 H 2.900062 4.132128 4.823944 4.176735 5.126413 35 H 4.571715 3.870860 4.128504 5.593714 5.021156 36 H 3.373483 3.036138 5.372132 4.159160 3.877709 37 H 4.551152 4.660702 4.313694 5.515864 5.606079 38 H 4.047307 2.925771 4.969517 5.108156 4.250591 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831334 7.131290 4.441390 5.401920 43 H 7.622858 8.392991 2.219315 8.962924 9.643485 44 H 5.862605 4.970531 7.982500 6.447437 5.625542 45 H 9.291769 9.602752 2.749721 10.662292 10.943908 46 H 7.394407 6.676371 2.679861 8.657696 8.040708 47 H 11.294677 11.236334 4.664059 12.665502 12.616456 48 H 9.813410 8.882828 4.639856 11.050941 10.217098 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829235 2.544865 9.850675 0.000000 25 C 2.098493 7.726480 5.711975 7.948381 0.000000 26 C 8.877235 3.035534 11.155171 1.407115 9.067949 27 C 7.977295 3.786962 9.813479 1.406565 7.738728 28 C 9.904044 4.421827 12.262283 2.431996 9.878284 29 C 9.103165 4.971236 11.050352 2.432367 8.668795 30 C 10.013332 5.234325 12.222427 2.813037 9.702555 31 C 11.233129 6.642327 13.495415 4.244750 10.769619 32 H 4.989171 4.227658 4.857720 5.705385 6.083890 33 H 3.206482 3.878621 6.150668 4.666770 3.883867 34 H 2.655749 4.670660 5.116851 6.078347 4.152483 35 H 6.452474 4.889325 5.753955 4.937973 6.579965 36 H 6.207438 5.794683 4.346020 6.429294 6.650977 37 H 7.053863 4.629769 5.959650 5.384822 7.646226 38 H 3.704292 5.724640 5.156101 5.649557 3.172738 39 H 4.723208 7.343025 3.376873 7.483328 4.339574 40 H 5.104230 8.546835 2.165152 10.016718 6.404866 41 H 5.822756 9.490291 2.146821 9.898789 5.619306 42 H 1.080737 7.009640 5.209702 8.222029 3.157343 43 H 7.687300 1.079842 9.870395 2.952232 8.541921 44 H 3.143247 8.543546 6.314249 8.509129 1.081153 45 H 9.040896 2.737801 11.398059 2.167582 9.458997 46 H 7.373253 4.053386 8.911908 2.150086 7.028966 47 H 10.757183 5.080141 13.251017 3.414197 10.791317 48 H 9.418565 5.912396 11.202679 3.414756 8.755649 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159715 8.101349 7.541880 8.419836 33 H 5.751475 4.969802 6.850373 6.206408 7.053702 34 H 7.111176 6.530283 8.327115 7.835491 8.654851 35 H 6.278460 4.732879 7.223811 5.923435 7.078358 36 H 7.726431 6.404388 8.791218 7.649941 8.764962 37 H 6.548039 5.585610 7.652541 6.843523 7.788482 38 H 6.978013 5.294847 7.828807 6.367275 7.569178 39 H 8.874039 7.086640 9.762539 8.163953 9.453046 40 H 11.187065 10.279559 12.426390 11.612939 12.629383 41 H 11.281847 9.556402 12.219907 10.639956 11.934462 42 H 9.202262 8.531714 10.309949 9.714287 10.550336 43 H 2.925391 4.330668 4.264608 5.333167 5.312873 44 H 9.625802 8.149173 10.322750 8.955415 10.020508 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370986 3.258467 0.000000 34 H 10.015310 2.626674 1.778357 0.000000 35 H 8.323597 3.063800 4.285347 4.772424 0.000000 36 H 10.048726 2.501089 4.735473 4.551940 1.775492 37 H 9.102892 2.479090 4.868258 4.902487 1.773788 38 H 8.734718 4.050845 2.617917 3.475169 3.509058 39 H 10.603430 4.332203 4.555524 4.593096 3.573692 40 H 13.989381 4.506362 6.160431 4.656749 6.460747 41 H 13.082458 5.818787 6.625670 6.125801 5.584095 42 H 11.816739 4.953048 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728050 5.461443 5.941631 44 H 10.988740 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864842 5.947559 7.128866 6.743531 46 H 4.604688 5.593554 4.493726 6.030701 3.873552 47 H 2.681454 8.978768 7.732704 9.162568 8.243644 48 H 2.681888 8.068781 6.699083 8.357949 6.136621 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437529 0.000000 40 H 4.958312 6.157148 6.085677 4.956938 0.000000 41 H 4.548889 6.314822 4.798240 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381976 4.737906 43 H 6.825421 5.583464 6.725467 8.406023 9.388550 44 H 7.341777 8.396521 3.699605 4.735685 7.230597 45 H 8.036312 6.761477 7.502186 9.376746 11.223391 46 H 5.574438 4.970746 4.392837 6.073540 9.528882 47 H 9.776794 8.567537 8.855665 10.818033 13.326414 48 H 7.894981 7.254313 6.452342 8.137866 11.955048 41 42 43 44 45 41 H 0.000000 42 H 6.270896 0.000000 43 H 10.536963 7.685648 0.000000 44 H 5.905003 4.173174 9.360456 0.000000 45 H 11.717496 9.243647 2.261383 10.099090 0.000000 46 H 8.541872 7.991212 4.803781 7.415825 4.302299 47 H 13.269023 11.115829 4.711872 11.241927 2.453860 48 H 10.584765 10.119028 6.354709 8.923307 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691305 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376927317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1369 248. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000637 -0.000002837 -0.000001953 2 9 0.000000445 -0.000002343 -0.000000692 3 9 -0.000000059 0.000000565 -0.000000109 4 8 -0.000000265 0.000001276 0.000000525 5 7 -0.000000443 -0.000000944 0.000002563 6 7 0.000000264 -0.000000194 -0.000001306 7 7 -0.000000214 0.000000359 0.000003473 8 7 -0.000000481 -0.000001389 0.000004937 9 7 -0.000000342 0.000002917 -0.000000086 10 6 -0.000000015 -0.000000068 -0.000000076 11 6 0.000000269 -0.000000486 -0.000001507 12 6 -0.000000050 -0.000001397 0.000001180 13 6 -0.000000016 0.000000083 0.000000238 14 6 0.000000179 0.000000921 -0.000002470 15 6 0.000000156 -0.000000688 -0.000001347 16 6 0.000000257 -0.000001018 -0.000000287 17 6 -0.000000165 0.000001436 0.000000330 18 6 0.000000335 -0.000000798 -0.000001410 19 6 0.000000213 -0.000000932 -0.000000344 20 6 -0.000000218 0.000001636 0.000000208 21 6 -0.000000160 -0.000001811 0.000003610 22 6 0.000000469 -0.000002111 -0.000001745 23 6 -0.000000164 0.000000390 0.000000009 24 6 0.000000150 -0.000000037 -0.000001036 25 6 -0.000000543 -0.000000151 0.000004281 26 6 0.000000120 -0.000000702 -0.000001285 27 6 -0.000000077 0.000001377 -0.000000523 28 6 0.000000150 0.000000085 -0.000001038 29 6 -0.000000235 0.000002190 -0.000000412 30 6 -0.000000153 0.000001506 -0.000000571 31 6 -0.000000303 0.000002267 -0.000000214 32 1 0.000000353 -0.000001327 -0.000001842 33 1 0.000000041 -0.000001327 0.000001236 34 1 0.000000204 -0.000002328 0.000000853 35 1 0.000000032 0.000001787 -0.000002197 36 1 0.000000174 0.000001198 -0.000002566 37 1 0.000000384 0.000000582 -0.000003630 38 1 -0.000000374 0.000001295 0.000001537 39 1 -0.000000404 0.000002348 0.000000534 40 1 0.000000319 -0.000001843 -0.000000631 41 1 -0.000000401 0.000002647 0.000000487 42 1 0.000000079 -0.000002920 0.000003019 43 1 0.000000615 -0.000003050 -0.000001851 44 1 -0.000000781 0.000000880 0.000005370 45 1 0.000000457 -0.000001779 -0.000001651 46 1 -0.000000214 0.000001925 -0.000000486 47 1 0.000000208 -0.000000460 -0.000001156 48 1 -0.000000430 0.000003272 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005370 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000049 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= 3.82D-11 DEPred=-1.11D-11 R=-3.43D+00 Trust test=-3.43D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.51884560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.176178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785097 2.573007 2 9 0 -3.575936 -1.125957 1.748580 3 9 0 -7.051388 -1.125029 -1.411078 4 8 0 -0.882153 0.266449 -1.285305 5 7 0 -2.115594 2.064144 0.705503 6 7 0 1.549898 -1.023391 0.242602 7 7 0 -1.794353 2.768372 -0.415992 8 7 0 -3.442164 3.817342 0.726069 9 7 0 8.661467 1.011288 -1.651980 10 6 0 -1.571930 -0.220243 -0.149372 11 6 0 -0.893976 -1.578993 0.258521 12 6 0 -1.436424 0.809748 1.008313 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817062 -2.549927 -0.934197 15 6 0 0.478254 -1.405633 0.870537 16 6 0 -3.986878 -0.904012 0.469163 17 6 0 -3.548270 -0.266480 -1.777160 18 6 0 2.663828 -0.995030 1.065032 19 6 0 -5.327195 -1.132324 0.191436 20 6 0 -4.886041 -0.481837 -2.108328 21 6 0 -3.098643 2.706275 1.366362 22 6 0 2.423528 -1.376947 2.363744 23 6 0 -5.753537 -0.911338 -1.112610 24 6 0 3.958287 -0.571921 0.500203 25 6 0 -2.620995 3.804830 -0.356630 26 6 0 5.141460 -0.594416 1.261497 27 6 0 4.024935 -0.131267 -0.833891 28 6 0 6.350348 -0.188742 0.714259 29 6 0 5.229263 0.276345 -1.392275 30 6 0 6.403541 0.251192 -0.620686 31 6 0 7.648672 0.670262 -1.189750 32 1 0 -1.535272 -2.019416 1.026497 33 1 0 -0.376972 1.023146 1.163575 34 1 0 -1.864322 0.423982 1.932567 35 1 0 -0.165975 -2.147795 -1.711278 36 1 0 -1.809383 -2.719925 -1.358789 37 1 0 -0.415356 -3.512134 -0.605517 38 1 0 -1.066915 1.224734 -1.353730 39 1 0 -2.850968 0.060759 -2.538580 40 1 0 -6.007413 -1.468690 0.964116 41 1 0 -5.253129 -0.322701 -3.115592 42 1 0 -3.519734 2.338862 2.291392 43 1 0 3.112709 -1.438319 3.192792 44 1 0 -2.623638 4.572577 -1.117846 45 1 0 5.124506 -0.935428 2.290792 46 1 0 3.117019 -0.112201 -1.424322 47 1 0 7.255023 -0.211747 1.311709 48 1 0 5.267199 0.615065 -2.421846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463812 0.000000 3 F 8.794683 4.697042 0.000000 4 O 4.668649 4.289489 6.325464 0.000000 5 N 5.155642 3.660239 6.246023 2.952355 0.000000 6 N 2.575441 5.343470 8.759401 3.148500 4.814871 7 N 6.016600 4.798460 6.617038 2.801327 1.362676 8 N 7.243444 5.049716 6.482355 4.817481 2.198617 9 N 9.385265 12.879661 15.859247 9.579662 11.082025 10 C 3.912033 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101359 6.395887 2.406074 3.868410 12 C 3.743181 2.978667 6.412849 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157600 7.872738 3.048642 4.335278 16 C 5.267590 1.361998 3.602135 3.753325 3.516747 17 C 6.308914 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278459 10.026637 4.437273 5.686008 19 C 6.570202 2.343426 2.353921 4.888326 4.560269 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043794 3.880709 6.165813 4.230475 1.347388 22 C 1.724365 6.036140 10.202292 5.190744 5.932495 23 C 7.535921 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657018 11.188023 5.226926 6.624426 25 C 7.160298 5.445777 6.711464 4.050451 2.100844 26 C 4.724799 8.747159 12.493588 6.596301 7.748671 27 C 4.999353 8.088993 11.135782 4.943831 6.700422 28 C 6.102536 10.023937 13.601479 7.517614 8.760579 29 C 6.319482 9.453198 12.360364 6.112360 7.844987 30 C 6.795677 10.348910 13.548203 7.315961 8.810291 31 C 8.223336 11.741040 14.810936 8.540911 10.043694 32 H 2.778626 2.341791 6.096658 3.316048 4.137061 33 H 3.341909 3.897980 7.469359 2.612434 2.077573 34 H 3.490558 2.316416 6.362786 3.368110 2.063723 35 H 4.398461 4.964132 6.967430 2.554004 5.232807 36 H 4.789702 3.913717 5.479511 3.127872 5.219423 37 H 3.803965 4.607047 7.098177 3.867519 5.975321 38 H 5.274529 4.630903 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342913 3.883091 40 H 6.964473 2.577776 2.617161 5.859939 5.262513 41 H 8.406659 5.207530 2.604387 4.775195 5.490166 42 H 5.950920 3.507531 6.178948 4.903518 2.135913 43 H 2.456337 6.849912 11.162555 6.238469 6.766757 44 H 8.093214 6.449539 7.221749 4.647962 3.142443 45 H 4.454132 8.719403 12.727615 7.093160 7.995600 46 H 4.932211 7.476006 10.218733 4.019462 6.054162 47 H 6.799630 10.878250 14.591815 8.554927 9.662072 48 H 7.142311 9.930994 12.481873 6.263209 8.147746 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674230 12.650176 0.000000 10 C 3.247229 3.008717 4.535005 10.416185 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586758 2.448054 3.626055 10.444386 1.555467 13 C 4.697325 3.474568 4.468201 11.870340 1.542534 14 C 3.052486 5.432121 7.084474 10.150861 2.571615 15 C 1.299551 4.923639 6.532229 8.897729 2.578491 16 C 5.542695 4.367731 4.759612 12.967199 2.584976 17 C 5.535673 3.760230 4.791139 12.277054 2.560811 18 C 1.384932 6.019303 7.781835 6.883251 4.474005 19 C 6.878146 5.297677 5.323380 14.271508 3.879441 20 C 6.873242 4.794413 5.348040 13.637179 3.858662 21 C 6.064832 2.209483 1.327574 12.259020 3.632191 22 C 2.321093 6.534609 8.004309 7.793689 4.859773 23 C 7.428951 5.449833 5.575267 14.552655 4.346410 24 C 2.463842 6.714897 8.607167 5.409099 5.579330 25 C 6.408365 1.327067 1.358938 11.695118 4.164697 26 C 3.757856 7.888461 9.665862 4.843251 6.870237 27 C 2.842627 6.515110 8.589677 4.844805 5.639271 28 C 4.895245 8.738315 10.580272 3.518583 7.969275 29 C 4.230823 7.516283 9.603109 3.519604 6.931640 30 C 5.091923 8.578086 10.557892 2.596063 8.003282 31 C 6.489617 9.704199 11.686793 1.164350 9.321742 32 H 3.335391 5.007077 6.147702 10.969636 2.149660 33 H 2.957928 2.747693 4.170653 9.466831 2.167434 34 H 4.075263 3.319155 3.931936 11.134907 2.198861 35 H 2.833047 5.338359 7.228896 9.375877 2.851616 36 H 4.089921 5.568707 7.053259 11.119650 2.787020 37 H 3.282587 6.432909 8.040890 10.195350 3.518846 38 H 3.801322 1.947136 4.085216 9.735293 1.947685 39 H 5.317704 3.599025 5.011922 11.585583 2.724557 40 H 7.604723 6.132476 5.880417 15.105307 4.740462 41 H 7.619030 5.367095 5.931097 14.054810 4.728656 42 H 6.418992 3.239036 2.154567 12.872230 4.037362 43 H 3.364248 7.402623 8.756315 7.762803 5.882143 44 H 7.112248 2.106055 2.154156 11.845745 5.001515 45 H 4.120757 8.301531 9.920938 5.643160 7.162970 46 H 2.462675 5.782388 7.942819 5.661710 4.860392 47 H 5.860905 9.682834 11.445800 3.501050 8.947063 48 H 4.858204 7.650209 9.798824 3.502963 7.255036 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119690 1.398411 3.837471 4.511111 17 C 3.593322 3.657460 1.400549 3.658444 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456169 4.424593 2.458227 4.859830 5.851420 20 C 4.768889 4.825090 2.447648 4.712978 6.205053 21 C 4.944835 2.547153 3.672465 6.174613 5.472461 22 C 3.934287 4.638756 6.242205 4.770086 2.452464 23 C 5.093240 5.108611 2.803936 5.204382 6.558385 24 C 4.961558 5.591967 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296530 6.631040 6.185484 26 C 6.196922 6.730850 8.383475 6.644477 4.749359 27 C 5.242610 5.840006 7.099709 5.413401 4.136185 28 C 7.390584 7.856035 9.488038 7.724272 5.998895 29 C 6.607682 7.104839 8.370375 6.689970 5.524623 30 C 7.574717 8.026872 9.489842 7.751236 6.330706 31 C 8.951730 9.348257 10.790291 9.061102 7.743966 32 H 1.093170 2.830949 2.645476 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166676 2.591574 34 H 2.784943 1.089108 2.836167 4.261364 3.156432 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806113 3.775413 39 H 3.787133 3.891319 2.134660 3.677839 4.985589 40 H 5.163067 5.107560 3.433475 5.631377 6.486648 41 H 5.653771 5.732039 3.432499 5.421966 7.064752 42 H 5.135831 2.885249 3.971674 6.450513 5.658974 43 H 4.968225 5.524524 7.246707 5.806101 3.512021 44 H 6.536661 4.482065 5.098836 7.350341 7.022421 45 H 6.384859 6.909139 8.651802 6.950496 4.881176 46 H 4.590373 5.244192 6.256803 4.654001 3.728595 47 H 8.329751 8.756527 10.470762 8.698836 6.895259 48 H 7.068121 7.532759 8.616792 7.017728 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824670 4.349847 6.855402 4.591486 5.043046 22 C 6.701224 7.351366 1.374866 8.053103 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850355 1.474339 9.307500 9.221425 25 C 4.971998 4.410590 7.279364 5.656800 5.155035 26 C 9.167889 9.211535 2.517488 10.536940 10.579185 27 C 8.153786 7.632920 2.490905 9.461276 9.008472 28 C 10.364841 10.207637 3.789930 11.727264 11.589190 29 C 9.476046 8.802720 3.773090 10.767140 10.168920 30 C 10.511093 10.032146 4.287210 11.839925 11.410743 31 C 11.858176 11.251402 5.718908 13.173083 12.621019 32 H 2.750476 3.871104 4.322418 3.982831 4.839311 33 H 4.150610 4.513113 3.650920 5.485965 5.770790 34 H 2.900062 4.132129 4.823936 4.176735 5.126414 35 H 4.571719 3.870866 4.128505 5.593719 5.021163 36 H 3.373489 3.036141 5.372131 4.159167 3.877714 37 H 4.551154 4.660705 4.313691 5.515867 5.606083 38 H 4.047306 2.925770 4.969528 5.108155 4.250591 39 H 3.356723 1.083086 6.671858 3.874033 2.149662 40 H 2.155551 3.873924 8.684754 1.082992 3.416323 41 H 3.846009 2.168204 8.978188 3.405497 1.083817 42 H 3.748996 4.831328 7.131286 4.441381 5.401913 43 H 7.622845 8.392989 2.219315 8.962909 9.643481 44 H 5.862598 4.970524 7.982512 6.447429 5.625533 45 H 9.291750 9.602748 2.749722 10.662275 10.943904 46 H 7.394430 6.676404 2.679860 8.657718 8.040738 47 H 11.294665 11.236336 4.664060 12.665492 12.616459 48 H 9.813432 8.882861 4.639856 11.050963 10.217130 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126489 8.897540 0.000000 24 C 7.829244 2.544865 9.850680 0.000000 25 C 2.098493 7.726478 5.711966 7.948400 0.000000 26 C 8.877210 3.035533 11.155168 1.407115 9.067933 27 C 7.977351 3.786963 9.813496 1.406565 7.738800 28 C 9.904030 4.421827 12.262285 2.431996 9.878281 29 C 9.103223 4.971238 11.050371 2.432367 8.668871 30 C 10.013356 5.234326 12.222439 2.813037 9.702594 31 C 11.233158 6.642328 13.495429 4.244750 10.769664 32 H 4.989168 4.227658 4.857713 5.705385 6.083887 33 H 3.206484 3.878615 6.150666 4.666774 3.883868 34 H 2.655749 4.670644 5.116852 6.078344 4.152483 35 H 6.452473 4.889329 5.753962 4.937972 6.579965 36 H 6.207438 5.794685 4.346026 6.429292 6.650974 37 H 7.053861 4.629773 5.959653 5.384814 7.646225 38 H 3.704293 5.724644 5.156100 5.649574 3.172739 39 H 4.723205 7.343029 3.376873 7.483344 4.339569 40 H 5.104221 8.546820 2.165152 10.016715 6.404858 41 H 5.822750 9.490291 2.146821 9.898801 5.619298 42 H 1.080736 7.009624 5.209693 8.222032 3.157344 43 H 7.687288 1.079842 9.870385 2.952234 8.541919 44 H 3.143247 8.543546 6.314239 8.509153 1.081153 45 H 9.040838 2.737799 11.398050 2.167582 9.458947 46 H 7.373343 4.053388 8.911933 2.150086 7.029076 47 H 10.757149 5.080140 13.251015 3.414197 10.791292 48 H 9.418652 5.912398 11.202706 3.414756 8.755759 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419835 33 H 5.751451 4.969842 6.850358 6.206445 7.053713 34 H 7.111150 6.530309 8.327095 7.835517 8.654855 35 H 6.278475 4.732856 7.223821 5.923412 7.078352 36 H 7.726442 6.404369 8.791225 7.649921 8.764956 37 H 6.548055 5.585571 7.652549 6.843485 7.788467 38 H 6.978011 5.294894 7.828811 6.367322 7.569204 39 H 8.874048 7.086669 9.762552 8.163983 9.453069 40 H 11.187053 10.279568 12.426381 11.612950 12.629385 41 H 11.281853 9.556426 12.219918 10.639983 11.934482 42 H 9.202233 8.531762 10.309930 9.714337 10.550353 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625790 8.149251 10.322751 8.955500 10.020553 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.371000 3.258472 0.000000 34 H 10.015317 2.626676 1.778357 0.000000 35 H 8.323590 3.063800 4.285344 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551943 1.775492 37 H 9.102874 2.479090 4.868258 4.902487 1.773788 38 H 8.734746 4.050846 2.617916 3.475170 3.509057 39 H 10.603455 4.332200 4.555524 4.593098 3.573699 40 H 13.989385 4.506355 6.160429 4.656748 6.460751 41 H 13.082481 5.818781 6.625669 6.125803 5.584102 42 H 11.816763 4.953043 3.588876 2.556543 6.884705 43 H 6.650395 5.160836 4.728045 5.461425 5.941635 44 H 10.988794 7.016917 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947511 7.128817 6.743559 46 H 4.604688 5.593550 4.493796 6.030750 3.873505 47 H 2.681454 8.978770 7.732675 9.162536 8.243661 48 H 2.681888 8.068777 6.699138 8.357991 6.136585 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736508 2.437529 0.000000 40 H 4.958319 6.157151 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532607 5.381973 4.737896 43 H 6.825423 5.583467 6.725472 8.406027 9.388532 44 H 7.341774 8.396520 3.699606 4.735680 7.230588 45 H 8.036336 6.761515 7.502168 9.376748 11.223370 46 H 5.574402 4.970680 4.392913 6.073578 9.528901 47 H 9.776808 8.567557 8.855659 10.818042 13.326400 48 H 7.894951 7.254258 6.452407 8.137905 11.955067 41 42 43 44 45 41 H 0.000000 42 H 6.270889 0.000000 43 H 10.536962 7.685631 0.000000 44 H 5.904994 4.173174 9.360457 0.000000 45 H 11.717497 9.243585 2.261378 10.099043 0.000000 46 H 8.541902 7.991291 4.803785 7.415943 4.302299 47 H 13.269031 11.115790 4.711870 11.241905 2.453859 48 H 10.584800 10.119105 6.354713 8.923431 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376100317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2396 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3163 596. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000561 -0.000002526 -0.000001907 2 9 0.000000323 -0.000002403 -0.000000477 3 9 -0.000000066 0.000000576 -0.000000093 4 8 -0.000000200 0.000001211 0.000000505 5 7 0.000000121 -0.000001207 0.000002679 6 7 0.000000040 0.000000066 -0.000001137 7 7 -0.000000700 0.000000039 0.000003245 8 7 -0.000000331 -0.000001075 0.000004408 9 7 -0.000000417 0.000002908 -0.000000016 10 6 0.000000011 -0.000000059 0.000000274 11 6 0.000000197 -0.000000324 -0.000001430 12 6 0.000000099 -0.000001170 0.000001172 13 6 -0.000000009 0.000000114 -0.000000193 14 6 0.000000211 0.000000850 -0.000002578 15 6 0.000000445 -0.000001092 -0.000001630 16 6 0.000000080 -0.000001073 -0.000000353 17 6 -0.000000296 0.000001416 0.000000318 18 6 0.000000205 -0.000000834 -0.000001283 19 6 0.000000115 -0.000000920 -0.000000364 20 6 -0.000000277 0.000001575 0.000000361 21 6 -0.000000167 -0.000001997 0.000003291 22 6 0.000000549 -0.000002352 -0.000001704 23 6 0.000000073 0.000000453 -0.000000130 24 6 0.000000121 -0.000000020 -0.000001134 25 6 -0.000000609 0.000000229 0.000004851 26 6 0.000000400 -0.000000676 -0.000001262 27 6 -0.000000148 0.000001465 -0.000000721 28 6 0.000000088 0.000000037 -0.000001004 29 6 -0.000000245 0.000002166 -0.000000280 30 6 -0.000000100 0.000001498 -0.000000514 31 6 -0.000000262 0.000002283 -0.000000321 32 1 0.000000463 -0.000001315 -0.000001869 33 1 -0.000000001 -0.000001302 0.000001276 34 1 0.000000225 -0.000002349 0.000000786 35 1 0.000000030 0.000001823 -0.000002182 36 1 0.000000137 0.000001218 -0.000002568 37 1 0.000000354 0.000000581 -0.000003608 38 1 -0.000000362 0.000001304 0.000001602 39 1 -0.000000358 0.000002332 0.000000614 40 1 0.000000324 -0.000001850 -0.000000610 41 1 -0.000000425 0.000002635 0.000000522 42 1 -0.000000068 -0.000002974 0.000003231 43 1 0.000000657 -0.000003018 -0.000001934 44 1 -0.000000772 0.000000801 0.000005421 45 1 0.000000423 -0.000001823 -0.000001623 46 1 -0.000000186 0.000001940 -0.000000444 47 1 0.000000195 -0.000000470 -0.000001177 48 1 -0.000000449 0.000003310 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005421 RMS 0.000001479 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 0.000000057 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= -7.28D-12 DEPred=-1.18D-11 R= 6.19D-01 Trust test= 6.19D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.73748892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00001 -0.00001 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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 0.000044 0.000004 NO Predicted change in Energy=-1.762952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785103 2.573020 2 9 0 -3.575951 -1.125944 1.748586 3 9 0 -7.051385 -1.125027 -1.411090 4 8 0 -0.882146 0.266427 -1.285300 5 7 0 -2.115585 2.064145 0.705487 6 7 0 1.549893 -1.023394 0.242613 7 7 0 -1.794336 2.768361 -0.416014 8 7 0 -3.442138 3.817357 0.726037 9 7 0 8.661445 1.011332 -1.651983 10 6 0 -1.571929 -0.220252 -0.149365 11 6 0 -0.893980 -1.579001 0.258541 12 6 0 -1.436424 0.809748 1.008311 13 6 0 -3.058003 -0.467623 -0.480732 14 6 0 -0.817071 -2.549947 -0.934169 15 6 0 0.478252 -1.405640 0.870551 16 6 0 -3.986883 -0.904009 0.469165 17 6 0 -3.548262 -0.266496 -1.777162 18 6 0 2.663827 -0.995035 1.065038 19 6 0 -5.327200 -1.132317 0.191432 20 6 0 -4.886031 -0.481850 -2.108335 21 6 0 -3.098630 2.706291 1.366338 22 6 0 2.423533 -1.376955 2.363750 23 6 0 -5.753535 -0.911339 -1.112617 24 6 0 3.958282 -0.571921 0.500205 25 6 0 -2.620967 3.804829 -0.356660 26 6 0 5.141471 -0.594485 1.261471 27 6 0 4.024909 -0.131189 -0.833865 28 6 0 6.350355 -0.188800 0.714232 29 6 0 5.229233 0.276434 -1.392250 30 6 0 6.403527 0.251214 -0.620688 31 6 0 7.648653 0.670296 -1.189754 32 1 0 -1.535276 -2.019414 1.026523 33 1 0 -0.376972 1.023142 1.163578 34 1 0 -1.864329 0.423991 1.932565 35 1 0 -0.165983 -2.147824 -1.711253 36 1 0 -1.809394 -2.719944 -1.358758 37 1 0 -0.415370 -3.512153 -0.605479 38 1 0 -1.066903 1.224713 -1.353732 39 1 0 -2.850954 0.060734 -2.538580 40 1 0 -6.007423 -1.468673 0.964111 41 1 0 -5.253115 -0.322721 -3.115602 42 1 0 -3.519727 2.338889 2.291371 43 1 0 3.112718 -1.438322 3.192795 44 1 0 -2.623601 4.572569 -1.117882 45 1 0 5.124533 -0.935564 2.290744 46 1 0 3.116981 -0.112071 -1.424275 47 1 0 7.255043 -0.211859 1.311660 48 1 0 5.267153 0.615215 -2.421802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463836 0.000000 3 F 8.794698 4.697041 0.000000 4 O 4.668650 4.289492 6.325463 0.000000 5 N 5.155657 3.660245 6.246026 2.952354 0.000000 6 N 2.575441 5.343476 8.759398 3.148487 4.814860 7 N 6.016609 4.798464 6.617039 2.801325 1.362676 8 N 7.243459 5.049727 6.482371 4.817482 2.198617 9 N 9.385264 12.879661 15.859227 9.579638 11.081988 10 C 3.912039 2.904927 5.695174 1.415275 2.498961 11 C 2.852930 3.101364 6.395889 2.406073 3.868409 12 C 3.743195 2.978672 6.412850 2.421378 1.458244 13 C 5.064400 2.381494 4.152692 2.433210 2.950443 14 C 3.921298 4.103214 6.412840 2.838924 5.066009 15 C 1.767061 4.157612 7.872742 3.048637 4.335279 16 C 5.267606 1.361998 3.602135 3.753326 3.516751 17 C 6.308921 3.629093 3.625322 2.762989 3.694319 18 C 2.553012 6.278471 10.026638 4.437263 5.686004 19 C 6.570220 2.343426 2.353921 4.888326 4.560273 20 C 7.450220 4.123955 2.364018 4.155527 4.698410 21 C 6.043813 3.880718 6.165823 4.230475 1.347388 22 C 1.724365 6.036161 10.202302 5.190740 5.932504 23 C 7.535935 3.602001 1.348764 5.014716 5.039215 24 C 3.998643 7.657027 11.188018 5.226911 6.624413 25 C 7.160309 5.445785 6.711475 4.050451 2.100845 26 C 4.724800 8.747181 12.493591 6.596300 7.748696 27 C 4.999352 8.088984 11.135762 4.943792 6.700356 28 C 6.102536 10.023955 13.601477 7.517608 8.760593 29 C 6.319480 9.453189 12.360341 6.112323 7.844920 30 C 6.795676 10.348913 13.548189 7.315939 8.810263 31 C 8.223335 11.741041 14.810918 8.540888 10.043660 32 H 2.778626 2.341798 6.096667 3.316048 4.137061 33 H 3.341917 3.897983 7.469361 2.612436 2.077573 34 H 3.490580 2.316419 6.362786 3.368110 2.063723 35 H 4.398454 4.964132 6.967423 2.554004 5.232807 36 H 4.789699 3.913712 5.479505 3.127874 5.219422 37 H 3.803956 4.607047 7.098175 3.867519 5.975321 38 H 5.274530 4.630906 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507870 2.342909 3.883090 40 H 6.964494 2.577775 2.617161 5.859939 5.262518 41 H 8.406666 5.207530 2.604387 4.775193 5.490168 42 H 5.950944 3.507541 6.178959 4.903519 2.135913 43 H 2.456338 6.849935 11.162567 6.238465 6.766767 44 H 8.093222 6.449548 7.221762 4.647962 3.142443 45 H 4.454132 8.719438 12.727626 7.093170 7.995661 46 H 4.932210 7.475983 10.218705 4.019402 6.054053 47 H 6.799630 10.878275 14.591817 8.554928 9.662107 48 H 7.142310 9.930974 12.481841 6.263159 8.147647 6 7 8 9 10 6 N 0.000000 7 N 5.098535 0.000000 8 N 6.970433 2.262725 0.000000 9 N 7.635691 10.674181 12.650117 0.000000 10 C 3.247222 3.008716 4.535008 10.416170 0.000000 11 C 2.506286 4.490570 5.986012 10.082959 1.572323 12 C 3.586752 2.448054 3.626056 10.444365 1.555466 13 C 4.697320 3.474569 4.468210 11.870324 1.542535 14 C 3.052491 5.432120 7.084477 10.150874 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542695 4.367734 4.759624 12.967190 2.584977 17 C 5.535663 3.760230 4.791150 12.277029 2.560811 18 C 1.384932 6.019293 7.781828 6.883250 4.474002 19 C 6.878146 5.297679 5.323395 14.271496 3.879442 20 C 6.873234 4.794413 5.348053 13.637154 3.858662 21 C 6.064822 2.209483 1.327574 12.258977 3.632193 22 C 2.321093 6.534612 8.004316 7.793688 4.859776 23 C 7.428947 5.449835 5.575282 14.552636 4.346411 24 C 2.463842 6.714876 8.607146 5.409098 5.579323 25 C 6.408349 1.327067 1.358937 11.695055 4.164700 26 C 3.757854 7.888480 9.665887 4.843251 6.870244 27 C 2.842629 6.515029 8.589592 4.844805 5.639243 28 C 4.895244 8.738321 10.580281 3.518583 7.969277 29 C 4.230824 7.516200 9.603018 3.519604 6.931613 30 C 5.091923 8.578046 10.557848 2.596063 8.003269 31 C 6.489617 9.704154 11.686740 1.164350 9.321728 32 H 3.335392 5.007076 6.147708 10.969637 2.149661 33 H 2.957920 2.747694 4.170650 9.466810 2.167435 34 H 4.075263 3.319156 3.931936 11.134894 2.198860 35 H 2.833049 5.338357 7.228897 9.375887 2.851615 36 H 4.089924 5.568705 7.053263 11.119661 2.787019 37 H 3.282596 6.432907 8.040894 10.195374 3.518846 38 H 3.801305 1.947132 4.085215 9.735257 1.947684 39 H 5.317689 3.599023 5.011929 11.585552 2.724556 40 H 7.604726 6.132479 5.880433 15.105299 4.740464 41 H 7.619020 5.367095 5.931110 14.054780 4.728656 42 H 6.418987 3.239036 2.154567 12.872195 4.037365 43 H 3.364248 7.402626 8.756323 7.762800 5.882147 44 H 7.112229 2.106055 2.154156 11.845671 5.001517 45 H 4.120753 8.301588 9.921009 5.643160 7.162988 46 H 2.462679 5.782259 7.942688 5.661710 4.860347 47 H 5.860903 9.682863 11.445838 3.501049 8.947072 48 H 4.858206 7.650088 9.798691 3.502963 7.254999 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545279 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172701 3.119693 1.398411 3.837469 4.511118 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480236 5.950370 4.304792 2.232299 19 C 4.456173 4.424596 2.458227 4.859827 5.851426 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672472 6.174615 5.472464 22 C 3.934288 4.638766 6.242211 4.770083 2.452465 23 C 5.093243 5.108613 2.803935 5.204378 6.558388 24 C 4.961558 5.591961 7.085292 5.364141 3.597617 25 C 5.687405 3.498114 4.296538 6.631043 6.185482 26 C 6.196919 6.730874 8.383480 6.644463 4.749358 27 C 5.242612 5.839960 7.099686 5.413430 4.136186 28 C 7.390582 7.856049 9.488039 7.724263 5.998894 29 C 6.607684 7.104794 8.370351 6.689997 5.524623 30 C 7.574717 8.026856 9.489829 7.751246 6.330706 31 C 8.951730 9.348238 10.790276 9.061113 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803130 1.091826 3.480527 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156440 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775407 39 H 3.787131 3.891317 2.134659 3.677835 4.985583 40 H 5.163071 5.107562 3.433475 5.631374 6.486657 41 H 5.653772 5.732039 3.432499 5.421962 7.064750 42 H 5.135836 2.885250 3.971681 6.450517 5.658981 43 H 4.968226 5.524535 7.246714 5.806099 3.512022 44 H 6.536662 4.482066 5.098843 7.350342 7.022417 45 H 6.384854 6.909190 8.651817 6.950464 4.881172 46 H 4.590377 5.244113 6.256766 4.654053 3.728597 47 H 8.329749 8.756557 10.470769 8.698818 6.895258 48 H 7.068124 7.532692 8.616757 7.017769 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870147 0.000000 19 C 1.387699 2.790991 8.039811 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824680 4.349853 6.855400 4.591496 5.043055 22 C 6.701237 7.351367 1.374866 8.053116 8.615712 23 C 2.371317 2.391792 8.694893 1.389654 1.388696 24 C 7.952163 7.850343 1.474339 9.307500 9.221414 25 C 4.972008 4.410599 7.279352 5.656811 5.155046 26 C 9.167901 9.211532 2.517488 10.536951 10.579182 27 C 8.153769 7.632891 2.490905 9.461260 9.008446 28 C 10.364849 10.207629 3.789930 11.727269 11.589182 29 C 9.476028 8.802690 3.773090 10.767122 10.168891 30 C 10.511087 10.032126 4.287209 11.839918 11.410723 31 C 11.858168 11.251379 5.718907 13.173073 12.620996 32 H 2.750483 3.871109 4.322418 3.982840 4.839318 33 H 4.150613 4.513114 3.650919 5.485967 5.770792 34 H 2.900063 4.132127 4.823944 4.176735 5.126413 35 H 4.571715 3.870859 4.128504 5.593714 5.021155 36 H 3.373482 3.036138 5.372132 4.159160 3.877709 37 H 4.551152 4.660702 4.313695 5.515865 5.606079 38 H 4.047307 2.925771 4.969515 5.108156 4.250591 39 H 3.356723 1.083086 6.671845 3.874033 2.149663 40 H 2.155551 3.873924 8.684763 1.082992 3.416323 41 H 3.846009 2.168204 8.978181 3.405497 1.083817 42 H 3.749007 4.831335 7.131289 4.441393 5.401922 43 H 7.622860 8.392991 2.219315 8.962926 9.643485 44 H 5.862607 4.970533 7.982497 6.447440 5.625544 45 H 9.291774 9.602754 2.749721 10.662296 10.943909 46 H 7.394401 6.676364 2.679861 8.657691 8.040702 47 H 11.294679 11.236334 4.664059 12.665504 12.616455 48 H 9.813405 8.882821 4.639856 11.050935 10.217092 21 22 23 24 25 21 C 0.000000 22 C 6.939886 0.000000 23 C 5.126499 8.897548 0.000000 24 C 7.829231 2.544865 9.850674 0.000000 25 C 2.098493 7.726480 5.711978 7.948375 0.000000 26 C 8.877240 3.035534 11.155171 1.407115 9.067952 27 C 7.977280 3.786962 9.813475 1.406565 7.738710 28 C 9.904045 4.421827 12.262283 2.431996 9.878284 29 C 9.103149 4.971236 11.050348 2.432367 8.668775 30 C 10.013324 5.234325 12.222425 2.813036 9.702545 31 C 11.233120 6.642327 13.495412 4.244750 10.769607 32 H 4.989172 4.227659 4.857722 5.705385 6.083891 33 H 3.206482 3.878622 6.150668 4.666767 3.883867 34 H 2.655749 4.670663 5.116851 6.078346 4.152483 35 H 6.452474 4.889324 5.753955 4.937973 6.579965 36 H 6.207439 5.794683 4.346019 6.429294 6.650978 37 H 7.053863 4.629769 5.959650 5.384824 7.646227 38 H 3.704291 5.724639 5.156101 5.649554 3.172738 39 H 4.723209 7.343024 3.376873 7.483325 4.339575 40 H 5.104233 8.546837 2.165152 10.016719 6.404869 41 H 5.822758 9.490291 2.146821 9.898787 5.619308 42 H 1.080737 7.009642 5.209704 8.222026 3.157343 43 H 7.687302 1.079842 9.870396 2.952232 8.541921 44 H 3.143247 8.543545 6.314251 8.509122 1.081153 45 H 9.040909 2.737801 11.398062 2.167582 9.459009 46 H 7.373229 4.053386 8.911903 2.150086 7.028937 47 H 10.757190 5.080141 13.251018 3.414197 10.791323 48 H 9.418542 5.912396 11.202673 3.414756 8.755620 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751479 4.969790 6.850375 6.206397 7.053697 34 H 7.111181 6.530275 8.327118 7.835483 8.654848 35 H 6.278457 4.732885 7.223809 5.923440 7.078360 36 H 7.726428 6.404393 8.791216 7.649945 8.764964 37 H 6.548035 5.585620 7.652538 6.843532 7.788486 38 H 6.978014 5.294835 7.828806 6.367263 7.569172 39 H 8.874038 7.086634 9.762537 8.163946 9.453042 40 H 11.187067 10.279556 12.426392 11.612936 12.629382 41 H 11.281846 9.556398 12.219905 10.639950 11.934458 42 H 9.202268 8.531701 10.309952 9.714273 10.550329 43 H 2.925391 4.330668 4.264608 5.333167 5.312872 44 H 9.625804 8.149153 10.322750 8.955393 10.020496 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370981 3.258466 0.000000 34 H 10.015307 2.626675 1.778357 0.000000 35 H 8.323599 3.063800 4.285347 4.772424 0.000000 36 H 10.048728 2.501089 4.735473 4.551940 1.775492 37 H 9.102896 2.479090 4.868258 4.902487 1.773788 38 H 8.734711 4.050845 2.617917 3.475169 3.509057 39 H 10.603426 4.332203 4.555523 4.593095 3.573691 40 H 13.989380 4.506364 6.160432 4.656749 6.460747 41 H 13.082453 5.818788 6.625670 6.125801 5.584094 42 H 11.816732 4.953049 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728051 5.461446 5.941630 44 H 10.988726 7.016920 4.780255 5.205038 7.180227 45 H 4.589535 6.864841 5.947570 7.128876 6.743524 46 H 4.604688 5.593555 4.493707 6.030687 3.873564 47 H 2.681454 8.978767 7.732710 9.162575 8.243640 48 H 2.681887 8.068782 6.699067 8.357937 6.136630 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839656 0.000000 39 H 3.195152 4.736504 2.437529 0.000000 40 H 4.958311 6.157149 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468421 7.229347 4.532605 5.381976 4.737909 43 H 6.825421 5.583463 6.725467 8.406022 9.388553 44 H 7.341778 8.396521 3.699605 4.735687 7.230599 45 H 8.036306 6.761467 7.502192 9.376746 11.223396 46 H 5.574447 4.970763 4.392818 6.073531 9.528878 47 H 9.776791 8.567531 8.855667 10.818032 13.326417 48 H 7.894989 7.254327 6.452327 8.137858 11.955043 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536964 7.685650 0.000000 44 H 5.905006 4.173174 9.360455 0.000000 45 H 11.717497 9.243661 2.261385 10.099101 0.000000 46 H 8.541865 7.991191 4.803780 7.415795 4.302299 47 H 13.269022 11.115836 4.711872 11.241932 2.453860 48 H 10.584758 10.119007 6.354708 8.923275 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691303 0.0621622 0.0589692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377349930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3460 3165. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000642 -0.000002870 -0.000001963 2 9 0.000000482 -0.000002325 -0.000000744 3 9 -0.000000056 0.000000563 -0.000000111 4 8 -0.000000264 0.000001314 0.000000523 5 7 -0.000000533 -0.000000867 0.000002516 6 7 0.000000307 -0.000000243 -0.000001338 7 7 -0.000000119 0.000000375 0.000003470 8 7 -0.000000518 -0.000001441 0.000005034 9 7 -0.000000328 0.000002919 -0.000000097 10 6 -0.000000022 -0.000000063 -0.000000140 11 6 0.000000287 -0.000000518 -0.000001520 12 6 -0.000000072 -0.000001428 0.000001178 13 6 -0.000000021 0.000000077 0.000000321 14 6 0.000000169 0.000000923 -0.000002458 15 6 0.000000111 -0.000000628 -0.000001285 16 6 0.000000292 -0.000001011 -0.000000255 17 6 -0.000000152 0.000001441 0.000000324 18 6 0.000000352 -0.000000770 -0.000001421 19 6 0.000000229 -0.000000933 -0.000000349 20 6 -0.000000215 0.000001644 0.000000186 21 6 -0.000000177 -0.000001769 0.000003655 22 6 0.000000465 -0.000002092 -0.000001757 23 6 -0.000000197 0.000000383 0.000000027 24 6 0.000000150 -0.000000036 -0.000001019 25 6 -0.000000518 -0.000000245 0.000004234 26 6 0.000000080 -0.000000707 -0.000001287 27 6 -0.000000063 0.000001363 -0.000000500 28 6 0.000000160 0.000000097 -0.000001054 29 6 -0.000000228 0.000002193 -0.000000424 30 6 -0.000000160 0.000001509 -0.000000579 31 6 -0.000000321 0.000002260 -0.000000194 32 1 0.000000329 -0.000001331 -0.000001831 33 1 0.000000044 -0.000001334 0.000001226 34 1 0.000000189 -0.000002328 0.000000870 35 1 0.000000029 0.000001782 -0.000002193 36 1 0.000000177 0.000001194 -0.000002568 37 1 0.000000387 0.000000582 -0.000003632 38 1 -0.000000368 0.000001301 0.000001524 39 1 -0.000000414 0.000002347 0.000000522 40 1 0.000000319 -0.000001843 -0.000000634 41 1 -0.000000396 0.000002649 0.000000483 42 1 0.000000093 -0.000002914 0.000002995 43 1 0.000000610 -0.000003060 -0.000001840 44 1 -0.000000782 0.000000887 0.000005364 45 1 0.000000461 -0.000001773 -0.000001655 46 1 -0.000000220 0.000001922 -0.000000492 47 1 0.000000209 -0.000000460 -0.000001152 48 1 -0.000000430 0.000003264 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005364 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000069 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= -4.09D-12 DEPred=-1.76D-11 R= 2.32D-01 Trust test= 2.32D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-6.78007938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00001 0.00001 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.198131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761282 -1.785096 2.573005 2 9 0 -3.575933 -1.125958 1.748579 3 9 0 -7.051389 -1.125030 -1.411075 4 8 0 -0.882154 0.266452 -1.285306 5 7 0 -2.115596 2.064144 0.705504 6 7 0 1.549899 -1.023390 0.242601 7 7 0 -1.794356 2.768374 -0.415990 8 7 0 -3.442169 3.817340 0.726072 9 7 0 8.661471 1.011282 -1.651979 10 6 0 -1.571930 -0.220241 -0.149374 11 6 0 -0.893975 -1.578992 0.258518 12 6 0 -1.436425 0.809748 1.008312 13 6 0 -3.058004 -0.467614 -0.480735 14 6 0 -0.817061 -2.549924 -0.934201 15 6 0 0.478254 -1.405632 0.870535 16 6 0 -3.986876 -0.904013 0.469163 17 6 0 -3.548271 -0.266478 -1.777160 18 6 0 2.663829 -0.995029 1.065032 19 6 0 -5.327194 -1.132326 0.191437 20 6 0 -4.886042 -0.481836 -2.108326 21 6 0 -3.098646 2.706273 1.366364 22 6 0 2.423527 -1.376945 2.363743 23 6 0 -5.753537 -0.911338 -1.112608 24 6 0 3.958288 -0.571921 0.500203 25 6 0 -2.621001 3.804830 -0.356628 26 6 0 5.141459 -0.594411 1.261499 27 6 0 4.024938 -0.131274 -0.833893 28 6 0 6.350348 -0.188738 0.714262 29 6 0 5.229267 0.276336 -1.392277 30 6 0 6.403543 0.251189 -0.620686 31 6 0 7.648675 0.670257 -1.189749 32 1 0 -1.535271 -2.019416 1.026494 33 1 0 -0.376973 1.023148 1.163574 34 1 0 -1.864321 0.423981 1.932566 35 1 0 -0.165974 -2.147791 -1.711281 36 1 0 -1.809382 -2.719922 -1.358793 37 1 0 -0.415354 -3.512132 -0.605521 38 1 0 -1.066917 1.224737 -1.353731 39 1 0 -2.850970 0.060762 -2.538580 40 1 0 -6.007410 -1.468692 0.964117 41 1 0 -5.253132 -0.322700 -3.115590 42 1 0 -3.519736 2.338858 2.291394 43 1 0 3.112707 -1.438318 3.192792 44 1 0 -2.623645 4.572577 -1.117843 45 1 0 5.124503 -0.935417 2.290796 46 1 0 3.117023 -0.112212 -1.424326 47 1 0 7.255022 -0.211739 1.311714 48 1 0 5.267204 0.615051 -2.421850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463808 0.000000 3 F 8.794680 4.697042 0.000000 4 O 4.668650 4.289489 6.325464 0.000000 5 N 5.155641 3.660238 6.246022 2.952355 0.000000 6 N 2.575441 5.343468 8.759402 3.148503 4.814873 7 N 6.016599 4.798458 6.617037 2.801328 1.362676 8 N 7.243442 5.049714 6.482352 4.817481 2.198617 9 N 9.385265 12.879660 15.859250 9.579666 11.082031 10 C 3.912032 2.904923 5.695173 1.415275 2.498961 11 C 2.852929 3.101358 6.395886 2.406074 3.868409 12 C 3.743180 2.978666 6.412848 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950440 14 C 3.921304 4.103215 6.412845 2.838924 5.066010 15 C 1.767061 4.157597 7.872738 3.048643 4.335278 16 C 5.267587 1.361998 3.602135 3.753325 3.516746 17 C 6.308913 3.629092 3.625322 2.762991 3.694317 18 C 2.553012 6.278456 10.026637 4.437275 5.686009 19 C 6.570199 2.343426 2.353921 4.888326 4.560268 20 C 7.450210 4.123955 2.364019 4.155529 4.698407 21 C 6.043792 3.880707 6.165811 4.230475 1.347388 22 C 1.724365 6.036137 10.202291 5.190745 5.932494 23 C 7.535919 3.602001 1.348764 5.014718 5.039211 24 C 3.998643 7.657016 11.188024 5.226929 6.624428 25 C 7.160297 5.445775 6.711461 4.050451 2.100844 26 C 4.724799 8.747155 12.493588 6.596303 7.748670 27 C 4.999353 8.088993 11.135785 4.943835 6.700430 28 C 6.102536 10.023935 13.601480 7.517616 8.760580 29 C 6.319482 9.453198 12.360367 6.112365 7.844995 30 C 6.795677 10.348908 13.548206 7.315964 8.810296 31 C 8.223336 11.741039 14.810939 8.540915 10.043699 32 H 2.778626 2.341789 6.096656 3.316048 4.137061 33 H 3.341909 3.897979 7.469358 2.612434 2.077573 34 H 3.490555 2.316415 6.362786 3.368111 2.063723 35 H 4.398461 4.964132 6.967431 2.554004 5.232808 36 H 4.789702 3.913718 5.479512 3.127872 5.219423 37 H 3.803966 4.607046 7.098177 3.867519 5.975321 38 H 5.274529 4.630903 6.429510 0.978330 2.458614 39 H 6.525631 4.507063 4.507869 2.342914 3.883092 40 H 6.964469 2.577776 2.617161 5.859939 5.262512 41 H 8.406658 5.207530 2.604388 4.775195 5.490166 42 H 5.950917 3.507528 6.178945 4.903518 2.135913 43 H 2.456337 6.849908 11.162553 6.238471 6.766757 44 H 8.093213 6.449537 7.221747 4.647962 3.142443 45 H 4.454132 8.719398 12.727614 7.093161 7.995596 46 H 4.932211 7.476007 10.218737 4.019469 6.054173 47 H 6.799630 10.878246 14.591815 8.554929 9.662071 48 H 7.142311 9.930995 12.481878 6.263214 8.147757 6 7 8 9 10 6 N 0.000000 7 N 5.098554 0.000000 8 N 6.970449 2.262725 0.000000 9 N 7.635691 10.674238 12.650185 0.000000 10 C 3.247231 3.008717 4.535004 10.416187 0.000000 11 C 2.506286 4.490572 5.986008 10.082959 1.572324 12 C 3.586759 2.448054 3.626055 10.444389 1.555467 13 C 4.697326 3.474567 4.468199 11.870343 1.542534 14 C 3.052485 5.432122 7.084473 10.150860 2.571615 15 C 1.299551 4.923640 6.532229 8.897729 2.578491 16 C 5.542694 4.367730 4.759609 12.967200 2.584975 17 C 5.535674 3.760230 4.791137 12.277058 2.560811 18 C 1.384932 6.019305 7.781838 6.883251 4.474006 19 C 6.878146 5.297676 5.323377 14.271509 3.879440 20 C 6.873243 4.794412 5.348037 13.637183 3.858661 21 C 6.064833 2.209484 1.327574 12.259027 3.632191 22 C 2.321093 6.534610 8.004309 7.793690 4.859773 23 C 7.428952 5.449833 5.575264 14.552658 4.346410 24 C 2.463842 6.714901 8.607171 5.409099 5.579331 25 C 6.408368 1.327067 1.358938 11.695128 4.164697 26 C 3.757856 7.888462 9.665863 4.843251 6.870237 27 C 2.842627 6.515119 8.589687 4.844805 5.639274 28 C 4.895245 8.738317 10.580274 3.518583 7.969275 29 C 4.230823 7.516293 9.603120 3.519604 6.931643 30 C 5.091923 8.578092 10.557899 2.596063 8.003284 31 C 6.489617 9.704207 11.686801 1.164350 9.321744 32 H 3.335391 5.007077 6.147701 10.969635 2.149660 33 H 2.957929 2.747692 4.170653 9.466834 2.167434 34 H 4.075263 3.319155 3.931936 11.134908 2.198861 35 H 2.833046 5.338360 7.228896 9.375875 2.851617 36 H 4.089920 5.568707 7.053258 11.119649 2.787021 37 H 3.282585 6.432909 8.040889 10.195347 3.518847 38 H 3.801325 1.947136 4.085216 9.735299 1.947685 39 H 5.317706 3.599026 5.011921 11.585588 2.724558 40 H 7.604723 6.132475 5.880414 15.105307 4.740462 41 H 7.619031 5.367095 5.931095 14.054815 4.728656 42 H 6.418993 3.239036 2.154567 12.872236 4.037361 43 H 3.364248 7.402624 8.756315 7.762803 5.882143 44 H 7.112252 2.106055 2.154156 11.845758 5.001514 45 H 4.120758 8.301529 9.920935 5.643160 7.162969 46 H 2.462675 5.782401 7.942833 5.661710 4.860397 47 H 5.860905 9.682834 11.445801 3.501050 8.947062 48 H 4.858204 7.650222 9.798839 3.502963 7.255040 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545277 0.000000 14 C 1.539872 3.929933 3.092487 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172697 3.119690 1.398411 3.837471 4.511110 17 C 3.593322 3.657460 1.400549 3.658445 4.951855 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456168 4.424593 2.458227 4.859830 5.851418 20 C 4.768889 4.825089 2.447648 4.712979 6.205053 21 C 4.944835 2.547153 3.672463 6.174613 5.472461 22 C 3.934287 4.638755 6.242205 4.770086 2.452464 23 C 5.093240 5.108611 2.803936 5.204382 6.558384 24 C 4.961558 5.591968 7.085299 5.364137 3.597618 25 C 5.687403 3.498113 4.296528 6.631040 6.185484 26 C 6.196922 6.730849 8.383475 6.644478 4.749359 27 C 5.242610 5.840011 7.099712 5.413399 4.136185 28 C 7.390584 7.856034 9.488039 7.724272 5.998895 29 C 6.607682 7.104844 8.370378 6.689967 5.524623 30 C 7.574717 8.026875 9.489844 7.751235 6.330706 31 C 8.951730 9.348260 10.790293 9.061101 7.743966 32 H 1.093170 2.830949 2.645475 2.154435 2.110767 33 H 2.803132 1.091826 3.480525 4.166675 2.591574 34 H 2.784943 1.089108 2.836167 4.261364 3.156430 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806114 3.775414 39 H 3.787134 3.891319 2.134660 3.677839 4.985590 40 H 5.163066 5.107559 3.433475 5.631377 6.486646 41 H 5.653771 5.732038 3.432499 5.421966 7.064752 42 H 5.135830 2.885249 3.971672 6.450513 5.658973 43 H 4.968225 5.524523 7.246706 5.806102 3.512021 44 H 6.536660 4.482065 5.098834 7.350340 7.022422 45 H 6.384859 6.909135 8.651801 6.950498 4.881176 46 H 4.590372 5.244200 6.256807 4.653996 3.728595 47 H 8.329751 8.756525 10.470762 8.698837 6.895259 48 H 7.068120 7.532766 8.616796 7.017724 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677965 6.870155 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205737 2.430363 0.000000 21 C 3.824668 4.349845 6.855403 4.591483 5.043045 22 C 6.701222 7.351367 1.374866 8.053100 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850357 1.474339 9.307500 9.221427 25 C 4.971996 4.410588 7.279367 5.656797 5.155033 26 C 9.167888 9.211537 2.517488 10.536939 10.579186 27 C 8.153787 7.632924 2.490905 9.461278 9.008476 28 C 10.364840 10.207639 3.789930 11.727263 11.589192 29 C 9.476048 8.802725 3.773090 10.767142 10.168925 30 C 10.511093 10.032149 4.287210 11.839926 11.410746 31 C 11.858177 11.251405 5.718908 13.173084 12.621023 32 H 2.750474 3.871103 4.322418 3.982829 4.839309 33 H 4.150610 4.513113 3.650921 5.485965 5.770790 34 H 2.900062 4.132129 4.823935 4.176734 5.126414 35 H 4.571719 3.870867 4.128506 5.593720 5.021165 36 H 3.373490 3.036142 5.372131 4.159168 3.877714 37 H 4.551154 4.660705 4.313690 5.515867 5.606083 38 H 4.047305 2.925771 4.969530 5.108155 4.250591 39 H 3.356723 1.083086 6.671860 3.874033 2.149662 40 H 2.155551 3.873924 8.684753 1.082992 3.416323 41 H 3.846009 2.168203 8.978190 3.405497 1.083817 42 H 3.748994 4.831327 7.131286 4.441378 5.401912 43 H 7.622842 8.392989 2.219316 8.962907 9.643480 44 H 5.862595 4.970522 7.982516 6.447426 5.625530 45 H 9.291748 9.602748 2.749722 10.662273 10.943904 46 H 7.394433 6.676410 2.679860 8.657721 8.040742 47 H 11.294663 11.236338 4.664059 12.665491 12.616460 48 H 9.813435 8.882867 4.639856 11.050966 10.217136 21 22 23 24 25 21 C 0.000000 22 C 6.939873 0.000000 23 C 5.126486 8.897538 0.000000 24 C 7.829247 2.544865 9.850681 0.000000 25 C 2.098493 7.726479 5.711964 7.948405 0.000000 26 C 8.877210 3.035533 11.155168 1.407115 9.067935 27 C 7.977359 3.786964 9.813499 1.406565 7.738811 28 C 9.904031 4.421827 12.262286 2.431996 9.878284 29 C 9.103232 4.971238 11.050375 2.432367 8.668883 30 C 10.013361 5.234326 12.222441 2.813037 9.702602 31 C 11.233165 6.642328 13.495432 4.244750 10.769674 32 H 4.989167 4.227658 4.857711 5.705385 6.083886 33 H 3.206484 3.878615 6.150666 4.666775 3.883868 34 H 2.655748 4.670641 5.116851 6.078343 4.152482 35 H 6.452473 4.889330 5.753963 4.937971 6.579965 36 H 6.207437 5.794685 4.346026 6.429291 6.650973 37 H 7.053860 4.629773 5.959653 5.384813 7.646224 38 H 3.704293 5.724645 5.156100 5.649578 3.172739 39 H 4.723205 7.343031 3.376873 7.483347 4.339568 40 H 5.104219 8.546817 2.165152 10.016714 6.404855 41 H 5.822749 9.490291 2.146821 9.898804 5.619296 42 H 1.080736 7.009622 5.209690 8.222034 3.157344 43 H 7.687288 1.079842 9.870384 2.952234 8.541920 44 H 3.143247 8.543548 6.314237 8.509158 1.081153 45 H 9.040834 2.737799 11.398049 2.167582 9.458945 46 H 7.373355 4.053388 8.911937 2.150086 7.029091 47 H 10.757148 5.080140 13.251015 3.414197 10.791294 48 H 9.418664 5.912398 11.202710 3.414756 8.755776 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419835 33 H 5.751450 4.969847 6.850358 6.206450 7.053715 34 H 7.111147 6.530312 8.327093 7.835520 8.654856 35 H 6.278476 4.732853 7.223822 5.923410 7.078351 36 H 7.726443 6.404366 8.791225 7.649919 8.764955 37 H 6.548056 5.585566 7.652549 6.843480 7.788464 38 H 6.978012 5.294901 7.828814 6.367329 7.569209 39 H 8.874051 7.086674 9.762556 8.163989 9.453074 40 H 11.187051 10.279569 12.426380 11.612951 12.629385 41 H 11.281855 9.556431 12.219921 10.639988 11.934487 42 H 9.202231 8.531769 10.309930 9.714344 10.550358 43 H 2.925390 4.330672 4.264608 5.333172 5.312876 44 H 9.625792 8.149264 10.322756 8.955514 10.020563 45 H 1.084447 3.408720 2.132062 3.878705 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.371002 3.258472 0.000000 34 H 10.015318 2.626676 1.778357 0.000000 35 H 8.323588 3.063800 4.285344 4.772423 0.000000 36 H 10.048717 2.501088 4.735473 4.551944 1.775492 37 H 9.102871 2.479090 4.868258 4.902487 1.773788 38 H 8.734751 4.050846 2.617916 3.475171 3.509057 39 H 10.603461 4.332200 4.555524 4.593099 3.573700 40 H 13.989386 4.506353 6.160429 4.656747 6.460752 41 H 13.082486 5.818779 6.625669 6.125803 5.584104 42 H 11.816768 4.953042 3.588876 2.556543 6.884704 43 H 6.650395 5.160836 4.728045 5.461423 5.941636 44 H 10.988805 7.016916 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947508 7.128812 6.743562 46 H 4.604688 5.593549 4.493804 6.030756 3.873499 47 H 2.681454 8.978770 7.732673 9.162533 8.243663 48 H 2.681888 8.068777 6.699145 8.357996 6.136581 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736508 2.437530 0.000000 40 H 4.958320 6.157150 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798240 2.500073 4.304213 42 H 6.468418 7.229342 4.532607 5.381972 4.737892 43 H 6.825423 5.583467 6.725473 8.406029 9.388528 44 H 7.341773 8.396519 3.699605 4.735678 7.230585 45 H 8.036338 6.761519 7.502168 9.376750 11.223367 46 H 5.574398 4.970673 4.392923 6.073585 9.528903 47 H 9.776809 8.567558 8.855660 10.818045 13.326397 48 H 7.894948 7.254251 6.452417 8.137912 11.955070 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536962 7.685629 0.000000 44 H 5.904992 4.173174 9.360458 0.000000 45 H 11.717498 9.243579 2.261378 10.099041 0.000000 46 H 8.541907 7.991301 4.803785 7.415959 4.302299 47 H 13.269033 11.115788 4.711870 11.241908 2.453859 48 H 10.584806 10.119115 6.354713 8.923449 4.963199 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691317 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376225346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1457 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3163 596. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 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 0.000000547 -0.000002476 -0.000001898 2 9 0.000000275 -0.000002424 -0.000000419 3 9 -0.000000066 0.000000579 -0.000000090 4 8 -0.000000197 0.000001162 0.000000513 5 7 0.000000225 -0.000001277 0.000002741 6 7 -0.000000016 0.000000135 -0.000001098 7 7 -0.000000815 0.000000008 0.000003224 8 7 -0.000000287 -0.000001030 0.000004303 9 7 -0.000000429 0.000002906 -0.000000004 10 6 0.000000017 -0.000000062 0.000000341 11 6 0.000000180 -0.000000286 -0.000001415 12 6 0.000000135 -0.000001129 0.000001179 13 6 -0.000000007 0.000000122 -0.000000300 14 6 0.000000224 0.000000842 -0.000002597 15 6 0.000000507 -0.000001182 -0.000001700 16 6 0.000000039 -0.000001083 -0.000000383 17 6 -0.000000310 0.000001410 0.000000328 18 6 0.000000187 -0.000000865 -0.000001270 19 6 0.000000097 -0.000000919 -0.000000360 20 6 -0.000000282 0.000001565 0.000000388 21 6 -0.000000159 -0.000002045 0.000003233 22 6 0.000000558 -0.000002383 -0.000001691 23 6 0.000000111 0.000000462 -0.000000153 24 6 0.000000121 -0.000000020 -0.000001151 25 6 -0.000000627 0.000000345 0.000004916 26 6 0.000000451 -0.000000669 -0.000001257 27 6 -0.000000162 0.000001484 -0.000000760 28 6 0.000000072 0.000000026 -0.000000995 29 6 -0.000000245 0.000002159 -0.000000254 30 6 -0.000000082 0.000001499 -0.000000512 31 6 -0.000000263 0.000002285 -0.000000336 32 1 0.000000493 -0.000001308 -0.000001880 33 1 -0.000000004 -0.000001294 0.000001287 34 1 0.000000239 -0.000002348 0.000000765 35 1 0.000000032 0.000001830 -0.000002184 36 1 0.000000132 0.000001224 -0.000002566 37 1 0.000000349 0.000000582 -0.000003606 38 1 -0.000000372 0.000001296 0.000001622 39 1 -0.000000344 0.000002332 0.000000629 40 1 0.000000324 -0.000001851 -0.000000607 41 1 -0.000000432 0.000002633 0.000000527 42 1 -0.000000087 -0.000002981 0.000003261 43 1 0.000000665 -0.000003007 -0.000001948 44 1 -0.000000771 0.000000791 0.000005429 45 1 0.000000417 -0.000001829 -0.000001619 46 1 -0.000000180 0.000001943 -0.000000436 47 1 0.000000193 -0.000000471 -0.000001179 48 1 -0.000000453 0.000003317 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005429 RMS 0.000001481 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 0.000000081 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= 1.00D-11 DEPred=-2.20D-11 R=-4.55D-01 Trust test=-4.55D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-9.42589400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.45631 0.54369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 -0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 0.00000 3.25858 R3 2.57380 0.00000 -0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 -0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 -0.00000 0.00000 -0.00000 2.45580 R11 2.61714 -0.00000 -0.00000 0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 -0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 -0.00000 0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 -0.00000 0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 -0.00000 0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 -0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 0.00000 2.85820 R21 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 -0.00000 0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 -0.00000 0.00000 2.64261 R25 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 -0.00000 0.00000 2.06480 R28 2.06598 -0.00000 -0.00000 0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 -0.00000 0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 -0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R36 2.62425 -0.00000 -0.00000 0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 -0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 -0.00000 0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 -0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 -0.00000 0.00000 2.65566 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.186774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785100 2.573013 2 9 0 -3.575943 -1.125951 1.748583 3 9 0 -7.051387 -1.125028 -1.411083 4 8 0 -0.882150 0.266438 -1.285303 5 7 0 -2.115590 2.064144 0.705495 6 7 0 1.549896 -1.023392 0.242607 7 7 0 -1.794345 2.768367 -0.416004 8 7 0 -3.442151 3.817349 0.726053 9 7 0 8.661457 1.011310 -1.651981 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893978 -1.578997 0.258530 12 6 0 -1.436424 0.809748 1.008311 13 6 0 -3.058004 -0.467619 -0.480733 14 6 0 -0.817066 -2.549937 -0.934183 15 6 0 0.478253 -1.405637 0.870544 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548266 -0.266488 -1.777161 18 6 0 2.663828 -0.995032 1.065035 19 6 0 -5.327197 -1.132321 0.191435 20 6 0 -4.886036 -0.481844 -2.108331 21 6 0 -3.098637 2.706283 1.366350 22 6 0 2.423530 -1.376951 2.363747 23 6 0 -5.753536 -0.911339 -1.112613 24 6 0 3.958284 -0.571921 0.500204 25 6 0 -2.620982 3.804829 -0.356646 26 6 0 5.141466 -0.594451 1.261484 27 6 0 4.024922 -0.131227 -0.833877 28 6 0 6.350352 -0.188771 0.714246 29 6 0 5.229249 0.276390 -1.392262 30 6 0 6.403534 0.251203 -0.620687 31 6 0 7.648663 0.670278 -1.189751 32 1 0 -1.535274 -2.019415 1.026510 33 1 0 -0.376972 1.023145 1.163576 34 1 0 -1.864325 0.423987 1.932566 35 1 0 -0.165979 -2.147809 -1.711266 36 1 0 -1.809388 -2.719934 -1.358774 37 1 0 -0.415363 -3.512143 -0.605498 38 1 0 -1.066909 1.224723 -1.353732 39 1 0 -2.850961 0.060747 -2.538580 40 1 0 -6.007418 -1.468682 0.964114 41 1 0 -5.253123 -0.322711 -3.115596 42 1 0 -3.519731 2.338875 2.291381 43 1 0 3.112713 -1.438321 3.192794 44 1 0 -2.623620 4.572573 -1.117865 45 1 0 5.124519 -0.935497 2.290768 46 1 0 3.117000 -0.112135 -1.424298 47 1 0 7.255033 -0.211804 1.311685 48 1 0 5.267176 0.615141 -2.421824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668650 4.289491 6.325463 0.000000 5 N 5.155649 3.660242 6.246024 2.952354 0.000000 6 N 2.575441 5.343473 8.759400 3.148494 4.814865 7 N 6.016605 4.798461 6.617038 2.801326 1.362676 8 N 7.243451 5.049721 6.482362 4.817482 2.198617 9 N 9.385264 12.879661 15.859238 9.579651 11.082007 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101362 6.395888 2.406074 3.868409 12 C 3.743188 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103215 6.412843 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437268 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043803 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036150 10.202297 5.190743 5.932499 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624419 25 C 7.160304 5.445781 6.711469 4.050451 2.100844 26 C 4.724800 8.747169 12.493590 6.596301 7.748684 27 C 4.999352 8.088988 11.135772 4.943812 6.700389 28 C 6.102536 10.023946 13.601478 7.517612 8.760586 29 C 6.319481 9.453193 12.360353 6.112342 7.844954 30 C 6.795676 10.348911 13.548197 7.315951 8.810277 31 C 8.223335 11.741040 14.810927 8.540900 10.043677 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341913 3.897981 7.469360 2.612435 2.077573 34 H 3.490569 2.316418 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219423 37 H 3.803960 4.607047 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525631 4.507063 4.507869 2.342911 3.883091 40 H 6.964483 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950932 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162561 6.238468 6.766762 44 H 8.093218 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719420 12.727620 7.093166 7.995631 46 H 4.932211 7.475994 10.218719 4.019433 6.054107 47 H 6.799630 10.878262 14.591816 8.554929 9.662090 48 H 7.142310 9.930984 12.481858 6.263184 8.147697 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674206 12.650147 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444375 1.555467 13 C 4.697323 3.474569 4.468205 11.870333 1.542534 14 C 3.052488 5.432121 7.084475 10.150867 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019298 7.781832 6.883250 4.474003 19 C 6.878146 5.297678 5.323387 14.271502 3.879441 20 C 6.873238 4.794413 5.348046 13.637167 3.858662 21 C 6.064827 2.209483 1.327574 12.258999 3.632192 22 C 2.321093 6.534611 8.004312 7.793689 4.859775 23 C 7.428950 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714887 8.607157 5.409099 5.579326 25 C 6.408357 1.327067 1.358938 11.695087 4.164699 26 C 3.757855 7.888471 9.665876 4.843251 6.870241 27 C 2.842628 6.515070 8.589635 4.844805 5.639257 28 C 4.895244 8.738319 10.580277 3.518583 7.969276 29 C 4.230824 7.516242 9.603064 3.519604 6.931627 30 C 5.091923 8.578067 10.557870 2.596063 8.003276 31 C 6.489617 9.704177 11.686767 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957924 2.747693 4.170651 9.466820 2.167435 34 H 4.075263 3.319155 3.931936 11.134900 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089922 5.568706 7.053261 11.119656 2.787020 37 H 3.282591 6.432908 8.040892 10.195362 3.518846 38 H 3.801314 1.947134 4.085216 9.735276 1.947684 39 H 5.317697 3.599024 5.011925 11.585568 2.724557 40 H 7.604725 6.132478 5.880424 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054796 4.728656 42 H 6.418989 3.239036 2.154567 12.872213 4.037363 43 H 3.364248 7.402625 8.756319 7.762801 5.882145 44 H 7.112239 2.106055 2.154156 11.845710 5.001516 45 H 4.120755 8.301560 9.920974 5.643160 7.162979 46 H 2.462677 5.782323 7.942753 5.661710 4.860369 47 H 5.860904 9.682849 11.445820 3.501049 8.947067 48 H 4.858205 7.650148 9.798757 3.502963 7.255018 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851423 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558387 24 C 4.961558 5.591964 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196921 6.730862 8.383478 6.644470 4.749359 27 C 5.242611 5.839982 7.099698 5.413416 4.136186 28 C 7.390583 7.856042 9.488039 7.724267 5.998895 29 C 6.607683 7.104816 8.370363 6.689984 5.524623 30 C 7.574717 8.026864 9.489836 7.751241 6.330706 31 C 8.951730 9.348247 10.790284 9.061107 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156435 35 H 2.175690 4.213938 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720831 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985586 40 H 5.163069 5.107561 3.433475 5.631376 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806100 3.512021 44 H 6.536661 4.482066 5.098839 7.350341 7.022419 45 H 6.384856 6.909164 8.651810 6.950480 4.881174 46 H 4.590375 5.244152 6.256785 4.654027 3.728596 47 H 8.329750 8.756542 10.470766 8.698827 6.895259 48 H 7.068122 7.532725 8.616775 7.017748 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677969 6.870150 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824675 4.349850 6.855401 4.591491 5.043050 22 C 6.701230 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850349 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279358 5.656805 5.155040 26 C 9.167895 9.211534 2.517488 10.536945 10.579184 27 C 8.153778 7.632906 2.490905 9.461268 9.008460 28 C 10.364845 10.207634 3.789930 11.727266 11.589187 29 C 9.476037 8.802706 3.773090 10.767131 10.168907 30 C 10.511090 10.032137 4.287209 11.839921 11.410734 31 C 11.858172 11.251391 5.718907 13.173078 12.621008 32 H 2.750479 3.871106 4.322418 3.982835 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593717 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131287 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982505 6.447434 5.625538 45 H 9.291762 9.602751 2.749722 10.662285 10.943907 46 H 7.394416 6.676385 2.679860 8.657704 8.040720 47 H 11.294672 11.236335 4.664059 12.665498 12.616458 48 H 9.813419 8.882842 4.639856 11.050950 10.217112 21 22 23 24 25 21 C 0.000000 22 C 6.939879 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829238 2.544865 9.850677 0.000000 25 C 2.098493 7.726479 5.711972 7.948388 0.000000 26 C 8.877225 3.035533 11.155170 1.407115 9.067944 27 C 7.977315 3.786963 9.813486 1.406565 7.738755 28 C 9.904038 4.421827 12.262284 2.431996 9.878284 29 C 9.103186 4.971237 11.050360 2.432367 8.668824 30 C 10.013340 5.234325 12.222432 2.813037 9.702570 31 C 11.233139 6.642327 13.495421 4.244750 10.769637 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878618 6.150667 4.666770 3.883867 34 H 2.655749 4.670652 5.116851 6.078344 4.152483 35 H 6.452474 4.889326 5.753959 4.937972 6.579965 36 H 6.207438 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629771 5.959651 5.384819 7.646226 38 H 3.704292 5.724642 5.156100 5.649565 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339572 40 H 5.104226 8.546828 2.165152 10.016716 6.404863 41 H 5.822754 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009632 5.209698 8.222029 3.157344 43 H 7.687295 1.079842 9.870390 2.952233 8.541920 44 H 3.143247 8.543546 6.314245 8.509138 1.081153 45 H 9.040874 2.737800 11.398056 2.167582 9.458979 46 H 7.373286 4.053387 8.911918 2.150086 7.029007 47 H 10.757170 5.080140 13.251017 3.414197 10.791309 48 H 9.418596 5.912397 11.202690 3.414756 8.755690 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751465 4.969815 6.850367 6.206421 7.053704 34 H 7.111165 6.530291 8.327106 7.835499 8.654851 35 H 6.278466 4.732871 7.223815 5.923426 7.078356 36 H 7.726435 6.404381 8.791220 7.649934 8.764960 37 H 6.548045 5.585596 7.652543 6.843509 7.788476 38 H 6.978013 5.294865 7.828810 6.367293 7.569189 39 H 8.874044 7.086652 9.762546 8.163966 9.453056 40 H 11.187060 10.279562 12.426386 11.612943 12.629383 41 H 11.281850 9.556413 12.219912 10.639968 11.934471 42 H 9.202250 8.531731 10.309941 9.714304 10.550341 43 H 2.925391 4.330670 4.264608 5.333169 5.312874 44 H 9.625799 8.149203 10.322752 8.955447 10.020526 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258469 0.000000 34 H 10.015311 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285345 4.772423 0.000000 36 H 10.048723 2.501088 4.735473 4.551942 1.775492 37 H 9.102884 2.479090 4.868258 4.902487 1.773788 38 H 8.734729 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332202 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160430 4.656749 6.460749 41 H 13.082468 5.818784 6.625669 6.125802 5.584099 42 H 11.816747 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728048 5.461435 5.941633 44 H 10.988761 7.016919 4.780256 5.205038 7.180227 45 H 4.589535 6.864843 5.947541 7.128846 6.743542 46 H 4.604688 5.593552 4.493751 6.030718 3.873535 47 H 2.681454 8.978768 7.732692 9.162555 8.243650 48 H 2.681888 8.068780 6.699101 8.357963 6.136608 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437529 0.000000 40 H 4.958316 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583465 6.725470 8.406025 9.388542 44 H 7.341776 8.396520 3.699605 4.735683 7.230593 45 H 8.036321 6.761491 7.502181 9.376748 11.223382 46 H 5.574425 4.970722 4.392866 6.073556 9.528889 47 H 9.776799 8.567544 8.855664 10.818038 13.326408 48 H 7.894970 7.254292 6.452367 8.137883 11.955055 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.905000 4.173174 9.360456 0.000000 45 H 11.717497 9.243623 2.261381 10.099073 0.000000 46 H 8.541885 7.991240 4.803782 7.415869 4.302299 47 H 13.269027 11.115813 4.711871 11.241920 2.453859 48 H 10.584780 10.119056 6.354710 8.923354 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376909036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3353 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2549 2094. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000580 -0.000002681 -0.000001935 2 9 0.000000375 -0.000002355 -0.000000674 3 9 -0.000000077 0.000000568 -0.000000108 4 8 -0.000000217 0.000001256 0.000000507 5 7 -0.000000284 -0.000000980 0.000002684 6 7 0.000000184 -0.000000071 -0.000001223 7 7 -0.000000383 0.000000212 0.000003258 8 7 -0.000000434 -0.000001344 0.000004813 9 7 -0.000000393 0.000002905 -0.000000045 10 6 -0.000000010 -0.000000065 0.000000055 11 6 0.000000239 -0.000000432 -0.000001474 12 6 0.000000041 -0.000001322 0.000001193 13 6 -0.000000049 0.000000091 0.000000058 14 6 0.000000193 0.000000879 -0.000002529 15 6 0.000000287 -0.000000886 -0.000001453 16 6 0.000000211 -0.000001059 -0.000000216 17 6 -0.000000205 0.000001434 0.000000322 18 6 0.000000301 -0.000000785 -0.000001381 19 6 0.000000194 -0.000000923 -0.000000345 20 6 -0.000000246 0.000001614 0.000000252 21 6 -0.000000197 -0.000001870 0.000003464 22 6 0.000000506 -0.000002237 -0.000001732 23 6 -0.000000072 0.000000412 -0.000000043 24 6 0.000000153 -0.000000030 -0.000001060 25 6 -0.000000520 0.000000007 0.000004518 26 6 0.000000191 -0.000000694 -0.000001281 27 6 -0.000000113 0.000001403 -0.000000589 28 6 0.000000100 0.000000045 -0.000000959 29 6 -0.000000277 0.000002172 -0.000000375 30 6 -0.000000156 0.000001502 -0.000000563 31 6 -0.000000195 0.000002305 -0.000000303 32 1 0.000000399 -0.000001316 -0.000001851 33 1 0.000000032 -0.000001313 0.000001252 34 1 0.000000205 -0.000002342 0.000000822 35 1 0.000000028 0.000001805 -0.000002183 36 1 0.000000158 0.000001209 -0.000002565 37 1 0.000000366 0.000000588 -0.000003618 38 1 -0.000000369 0.000001304 0.000001574 39 1 -0.000000380 0.000002342 0.000000567 40 1 0.000000319 -0.000001848 -0.000000624 41 1 -0.000000417 0.000002643 0.000000497 42 1 0.000000030 -0.000002928 0.000003071 43 1 0.000000641 -0.000003038 -0.000001886 44 1 -0.000000778 0.000000854 0.000005383 45 1 0.000000445 -0.000001785 -0.000001646 46 1 -0.000000198 0.000001924 -0.000000474 47 1 0.000000223 -0.000000453 -0.000001157 48 1 -0.000000432 0.000003281 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005383 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000020 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= -6.37D-12 DEPred=-2.19D-11 R= 2.91D-01 Trust test= 2.91D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-5.82534846D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 -0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 -0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63594 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 0.00000 0.00000 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0.00816 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D103 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13532 -0.00000 0.00000 0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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=-4.107436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761284 -1.785099 2.573007 2 9 0 -3.575939 -1.125958 1.748580 3 9 0 -7.051388 -1.125027 -1.411081 4 8 0 -0.882152 0.266447 -1.285303 5 7 0 -2.115593 2.064143 0.705504 6 7 0 1.549897 -1.023391 0.242603 7 7 0 -1.794351 2.768371 -0.415992 8 7 0 -3.442161 3.817344 0.726070 9 7 0 8.661465 1.011291 -1.651981 10 6 0 -1.571930 -0.220244 -0.149371 11 6 0 -0.893976 -1.578995 0.258522 12 6 0 -1.436424 0.809747 1.008314 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817063 -2.549929 -0.934196 15 6 0 0.478254 -1.405635 0.870537 16 6 0 -3.986879 -0.904013 0.469162 17 6 0 -3.548269 -0.266480 -1.777160 18 6 0 2.663828 -0.995030 1.065032 19 6 0 -5.327196 -1.132324 0.191434 20 6 0 -4.886039 -0.481836 -2.108329 21 6 0 -3.098642 2.706276 1.366362 22 6 0 2.423528 -1.376948 2.363744 23 6 0 -5.753537 -0.911337 -1.112611 24 6 0 3.958286 -0.571921 0.500203 25 6 0 -2.620992 3.804830 -0.356630 26 6 0 5.141459 -0.594414 1.261497 27 6 0 4.024934 -0.131268 -0.833892 28 6 0 6.350347 -0.188739 0.714258 29 6 0 5.229262 0.276344 -1.392276 30 6 0 6.403540 0.251194 -0.620687 31 6 0 7.648670 0.670264 -1.189751 32 1 0 -1.535272 -2.019417 1.026499 33 1 0 -0.376972 1.023145 1.163577 34 1 0 -1.864323 0.423981 1.932567 35 1 0 -0.165976 -2.147797 -1.711277 36 1 0 -1.809385 -2.719926 -1.358788 37 1 0 -0.415358 -3.512136 -0.605515 38 1 0 -1.066914 1.224732 -1.353729 39 1 0 -2.850966 0.060759 -2.538579 40 1 0 -6.007414 -1.468689 0.964113 41 1 0 -5.253127 -0.322700 -3.115593 42 1 0 -3.519733 2.338863 2.291393 43 1 0 3.112710 -1.438321 3.192792 44 1 0 -2.623634 4.572577 -1.117845 45 1 0 5.124505 -0.935424 2.290792 46 1 0 3.117018 -0.112204 -1.424323 47 1 0 7.255022 -0.211742 1.311709 48 1 0 5.267197 0.615063 -2.421848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463815 0.000000 3 F 8.794685 4.697042 0.000000 4 O 4.668649 4.289490 6.325464 0.000000 5 N 5.155643 3.660241 6.246023 2.952355 0.000000 6 N 2.575441 5.343471 8.759401 3.148499 4.814869 7 N 6.016600 4.798461 6.617038 2.801327 1.362676 8 N 7.243444 5.049718 6.482357 4.817482 2.198617 9 N 9.385265 12.879662 15.859245 9.579660 11.082022 10 C 3.912033 2.904925 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395888 2.406074 3.868410 12 C 3.743182 2.978669 6.412849 2.421378 1.458244 13 C 5.064391 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157602 7.872739 3.048641 4.335278 16 C 5.267592 1.361998 3.602135 3.753326 3.516748 17 C 6.308915 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278461 10.026637 4.437272 5.686007 19 C 6.570205 2.343426 2.353921 4.888326 4.560270 20 C 7.450212 4.123955 2.364019 4.155528 4.698408 21 C 6.043796 3.880711 6.165815 4.230475 1.347388 22 C 1.724365 6.036143 10.202294 5.190743 5.932495 23 C 7.535923 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657019 11.188023 5.226924 6.624424 25 C 7.160298 5.445778 6.711465 4.050451 2.100844 26 C 4.724799 8.747160 12.493588 6.596299 7.748668 27 C 4.999353 8.088994 11.135781 4.943829 6.700421 28 C 6.102536 10.023939 13.601478 7.517612 8.760576 29 C 6.319482 9.453200 12.360362 6.112358 7.844986 30 C 6.795677 10.348911 13.548202 7.315959 8.810289 31 C 8.223336 11.741041 14.810934 8.540909 10.043691 32 H 2.778626 2.341792 6.096660 3.316047 4.137061 33 H 3.341909 3.897981 7.469359 2.612434 2.077573 34 H 3.490560 2.316418 6.362786 3.368110 2.063723 35 H 4.398460 4.964132 6.967429 2.554004 5.232807 36 H 4.789702 3.913717 5.479511 3.127872 5.219423 37 H 3.803965 4.607047 7.098177 3.867518 5.975321 38 H 5.274528 4.630904 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964476 2.577775 2.617161 5.859939 5.262514 41 H 8.406660 5.207530 2.604387 4.775194 5.490166 42 H 5.950922 3.507533 6.178950 4.903518 2.135913 43 H 2.456337 6.849915 11.162557 6.238468 6.766757 44 H 8.093214 6.449541 7.221751 4.647963 3.142443 45 H 4.454132 8.719405 12.727615 7.093158 7.995597 46 H 4.932211 7.476007 10.218731 4.019461 6.054161 47 H 6.799630 10.878252 14.591814 8.554925 9.662068 48 H 7.142311 9.930995 12.481871 6.263207 8.147745 6 7 8 9 10 6 N 0.000000 7 N 5.098550 0.000000 8 N 6.970445 2.262725 0.000000 9 N 7.635691 10.674226 12.650171 0.000000 10 C 3.247229 3.008717 4.535005 10.416184 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586757 2.448054 3.626055 10.444384 1.555467 13 C 4.697325 3.474568 4.468202 11.870339 1.542534 14 C 3.052487 5.432121 7.084474 10.150862 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759614 12.967199 2.584976 17 C 5.535671 3.760230 4.791141 12.277051 2.560811 18 C 1.384932 6.019301 7.781834 6.883251 4.474004 19 C 6.878146 5.297677 5.323382 14.271507 3.879441 20 C 6.873241 4.794412 5.348041 13.637176 3.858662 21 C 6.064831 2.209483 1.327574 12.259017 3.632192 22 C 2.321093 6.534609 8.004308 7.793689 4.859773 23 C 7.428951 5.449833 5.575269 14.552653 4.346410 24 C 2.463842 6.714894 8.607164 5.409099 5.579329 25 C 6.408363 1.327067 1.358938 11.695112 4.164698 26 C 3.757856 7.888457 9.665858 4.843251 6.870236 27 C 2.842627 6.515108 8.589675 4.844805 5.639270 28 C 4.895245 8.738311 10.580267 3.518583 7.969274 29 C 4.230823 7.516280 9.603106 3.519604 6.931639 30 C 5.091923 8.578082 10.557888 2.596063 8.003281 31 C 6.489617 9.704195 11.686788 1.164350 9.321741 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957927 2.747693 4.170652 9.466830 2.167434 34 H 4.075263 3.319155 3.931936 11.134906 2.198860 35 H 2.833047 5.338359 7.228896 9.375877 2.851616 36 H 4.089921 5.568707 7.053260 11.119651 2.787020 37 H 3.282588 6.432909 8.040891 10.195352 3.518846 38 H 3.801320 1.947136 4.085216 9.735290 1.947684 39 H 5.317702 3.599024 5.011923 11.585579 2.724557 40 H 7.604724 6.132477 5.880419 15.105307 4.740463 41 H 7.619029 5.367094 5.931099 14.054807 4.728656 42 H 6.418991 3.239036 2.154567 12.872228 4.037362 43 H 3.364248 7.402623 8.756315 7.762803 5.882143 44 H 7.112246 2.106055 2.154156 11.845739 5.001516 45 H 4.120757 8.301527 9.920934 5.643160 7.162969 46 H 2.462675 5.782387 7.942818 5.661710 4.860392 47 H 5.860905 9.682829 11.445795 3.501050 8.947061 48 H 4.858204 7.650206 9.798821 3.502963 7.255036 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900120 2.498863 0.000000 16 C 3.172698 3.119691 1.398411 3.837471 4.511112 17 C 3.593323 3.657460 1.400548 3.658444 4.951854 18 C 3.694516 4.480235 5.950372 4.304791 2.232299 19 C 4.456170 4.424594 2.458227 4.859830 5.851421 20 C 4.768890 4.825090 2.447648 4.712978 6.205054 21 C 4.944836 2.547153 3.672466 6.174614 5.472461 22 C 3.934287 4.638756 6.242206 4.770086 2.452464 23 C 5.093241 5.108612 2.803936 5.204382 6.558386 24 C 4.961558 5.591966 7.085298 5.364138 3.597618 25 C 5.687404 3.498113 4.296531 6.631041 6.185484 26 C 6.196922 6.730849 8.383474 6.644478 4.749359 27 C 5.242610 5.840006 7.099709 5.413401 4.136185 28 C 7.390584 7.856033 9.488038 7.724273 5.998895 29 C 6.607682 7.104838 8.370374 6.689970 5.524623 30 C 7.574717 8.026871 9.489841 7.751237 6.330706 31 C 8.951730 9.348256 10.790290 9.061103 7.743967 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836167 4.261364 3.156433 35 H 2.175691 4.213938 3.563856 1.090633 2.762535 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238849 2.426519 2.755105 3.806113 3.775412 39 H 3.787133 3.891318 2.134660 3.677838 4.985588 40 H 5.163068 5.107560 3.433475 5.631377 6.486650 41 H 5.653771 5.732039 3.432499 5.421965 7.064752 42 H 5.135832 2.885249 3.971675 6.450514 5.658975 43 H 4.968225 5.524525 7.246707 5.806101 3.512021 44 H 6.536661 4.482066 5.098837 7.350341 7.022421 45 H 6.384859 6.909137 8.651801 6.950497 4.881176 46 H 4.590372 5.244192 6.256803 4.654001 3.728595 47 H 8.329751 8.756525 10.470761 8.698837 6.895259 48 H 7.068121 7.532759 8.616791 7.017728 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870152 0.000000 19 C 1.387699 2.790991 8.039807 0.000000 20 C 2.762279 1.394877 8.205735 2.430363 0.000000 21 C 3.824672 4.349848 6.855401 4.591488 5.043048 22 C 6.701225 7.351366 1.374866 8.053105 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850353 1.474339 9.307501 9.221423 25 C 4.972000 4.410591 7.279362 5.656802 5.155036 26 C 9.167889 9.211534 2.517488 10.536941 10.579184 27 C 8.153786 7.632918 2.490905 9.461276 9.008470 28 C 10.364841 10.207635 3.789930 11.727264 11.589189 29 C 9.476046 8.802718 3.773090 10.767139 10.168918 30 C 10.511092 10.032144 4.287210 11.839925 11.410741 31 C 11.858176 11.251399 5.718908 13.173082 12.621017 32 H 2.750477 3.871105 4.322418 3.982832 4.839312 33 H 4.150611 4.513113 3.650919 5.485966 5.770791 34 H 2.900063 4.132129 4.823936 4.176736 5.126414 35 H 4.571719 3.870865 4.128505 5.593718 5.021162 36 H 3.373488 3.036141 5.372132 4.159166 3.877714 37 H 4.551154 4.660705 4.313692 5.515867 5.606083 38 H 4.047306 2.925770 4.969526 5.108155 4.250590 39 H 3.356723 1.083086 6.671856 3.874033 2.149662 40 H 2.155551 3.873924 8.684756 1.082992 3.416323 41 H 3.846009 2.168204 8.978187 3.405497 1.083817 42 H 3.748998 4.831329 7.131286 4.441383 5.401915 43 H 7.622847 8.392989 2.219315 8.962912 9.643481 44 H 5.862599 4.970525 7.982510 6.447430 5.625534 45 H 9.291751 9.602746 2.749722 10.662276 10.943903 46 H 7.394430 6.676403 2.679860 8.657717 8.040735 47 H 11.294665 11.236334 4.664060 12.665492 12.616457 48 H 9.813432 8.882859 4.639856 11.050962 10.217127 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126490 8.897541 0.000000 24 C 7.829243 2.544865 9.850679 0.000000 25 C 2.098493 7.726477 5.711968 7.948397 0.000000 26 C 8.877207 3.035533 11.155168 1.407115 9.067929 27 C 7.977349 3.786963 9.813495 1.406565 7.738797 28 C 9.904027 4.421827 12.262284 2.431996 9.878276 29 C 9.103221 4.971238 11.050370 2.432367 8.668868 30 C 10.013353 5.234326 12.222437 2.813037 9.702589 31 C 11.233155 6.642328 13.495428 4.244750 10.769659 32 H 4.989169 4.227658 4.857715 5.705385 6.083888 33 H 3.206484 3.878614 6.150667 4.666773 3.883868 34 H 2.655749 4.670645 5.116852 6.078344 4.152483 35 H 6.452473 4.889329 5.753961 4.937972 6.579965 36 H 6.207438 5.794685 4.346025 6.429292 6.650975 37 H 7.053861 4.629773 5.959653 5.384815 7.646225 38 H 3.704293 5.724643 5.156100 5.649572 3.172739 39 H 4.723206 7.343028 3.376873 7.483341 4.339569 40 H 5.104223 8.546822 2.165152 10.016716 6.404860 41 H 5.822751 9.490291 2.146821 9.898800 5.619299 42 H 1.080736 7.009625 5.209695 8.222031 3.157344 43 H 7.687289 1.079842 9.870387 2.952234 8.541918 44 H 3.143247 8.543545 6.314241 8.509149 1.081153 45 H 9.040835 2.737799 11.398050 2.167582 9.458942 46 H 7.373343 4.053388 8.911932 2.150086 7.029075 47 H 10.757145 5.080140 13.251014 3.414197 10.791286 48 H 9.418650 5.912398 11.202704 3.414756 8.755756 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419836 33 H 5.751449 4.969842 6.850356 6.206445 7.053712 34 H 7.111149 6.530309 8.327095 7.835517 8.654855 35 H 6.278475 4.732855 7.223822 5.923412 7.078353 36 H 7.726443 6.404369 8.791226 7.649922 8.764957 37 H 6.548057 5.585572 7.652551 6.843486 7.788469 38 H 6.978008 5.294892 7.828808 6.367319 7.569201 39 H 8.874046 7.086666 9.762549 8.163980 9.453066 40 H 11.187054 10.279569 12.426382 11.612950 12.629385 41 H 11.281852 9.556424 12.219916 10.639980 11.934479 42 H 9.202231 8.531761 10.309928 9.714336 10.550351 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625785 8.149248 10.322745 8.955496 10.020548 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370998 3.258471 0.000000 34 H 10.015316 2.626676 1.778357 0.000000 35 H 8.323590 3.063800 4.285344 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551943 1.775492 37 H 9.102876 2.479090 4.868258 4.902487 1.773788 38 H 8.734743 4.050846 2.617916 3.475170 3.509057 39 H 10.603452 4.332201 4.555523 4.593098 3.573698 40 H 13.989385 4.506356 6.160430 4.656749 6.460751 41 H 13.082478 5.818782 6.625669 6.125802 5.584102 42 H 11.816760 4.953044 3.588876 2.556543 6.884705 43 H 6.650395 5.160836 4.728045 5.461427 5.941635 44 H 10.988787 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947509 7.128816 6.743560 46 H 4.604688 5.593550 4.493797 6.030752 3.873504 47 H 2.681454 8.978770 7.732673 9.162536 8.243662 48 H 2.681888 8.068777 6.699138 8.357991 6.136585 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736507 2.437529 0.000000 40 H 4.958318 6.157151 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229344 4.532606 5.381973 4.737898 43 H 6.825423 5.583467 6.725471 8.406026 9.388535 44 H 7.341775 8.396520 3.699606 4.735680 7.230589 45 H 8.036337 6.761518 7.502165 9.376745 11.223372 46 H 5.574401 4.970680 4.392911 6.073576 9.528901 47 H 9.776809 8.567559 8.855655 10.818039 13.326401 48 H 7.894951 7.254258 6.452405 8.137902 11.955067 41 42 43 44 45 41 H 0.000000 42 H 6.270890 0.000000 43 H 10.536962 7.685632 0.000000 44 H 5.904995 4.173174 9.360456 0.000000 45 H 11.717495 9.243582 2.261378 10.099037 0.000000 46 H 8.541899 7.991292 4.803785 7.415942 4.302299 47 H 13.269029 11.115787 4.711870 11.241899 2.453859 48 H 10.584796 10.119104 6.354713 8.923427 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691313 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375698081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1647 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2410 726. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000570 -0.000002582 -0.000001896 2 9 0.000000371 -0.000002390 -0.000000500 3 9 -0.000000059 0.000000572 -0.000000095 4 8 -0.000000218 0.000001247 0.000000499 5 7 0.000000024 -0.000001163 0.000002629 6 7 0.000000086 -0.000000001 -0.000001163 7 7 -0.000000587 0.000000084 0.000003264 8 7 -0.000000357 -0.000001114 0.000004489 9 7 -0.000000402 0.000002909 -0.000000030 10 6 0.000000015 -0.000000052 0.000000212 11 6 0.000000211 -0.000000350 -0.000001447 12 6 0.000000065 -0.000001205 0.000001155 13 6 0.000000001 0.000000115 -0.000000097 14 6 0.000000204 0.000000859 -0.000002564 15 6 0.000000411 -0.000001001 -0.000001589 16 6 0.000000108 -0.000001056 -0.000000358 17 6 -0.000000290 0.000001418 0.000000307 18 6 0.000000216 -0.000000815 -0.000001303 19 6 0.000000116 -0.000000923 -0.000000378 20 6 -0.000000269 0.000001583 0.000000343 21 6 -0.000000176 -0.000001951 0.000003353 22 6 0.000000535 -0.000002318 -0.000001715 23 6 0.000000044 0.000000448 -0.000000106 24 6 0.000000118 -0.000000015 -0.000001124 25 6 -0.000000610 0.000000123 0.000004793 26 6 0.000000355 -0.000000679 -0.000001266 27 6 -0.000000139 0.000001443 -0.000000679 28 6 0.000000104 0.000000047 -0.000001000 29 6 -0.000000250 0.000002170 -0.000000308 30 6 -0.000000120 0.000001498 -0.000000517 31 6 -0.000000262 0.000002283 -0.000000305 32 1 0.000000435 -0.000001326 -0.000001856 33 1 -0.000000004 -0.000001309 0.000001267 34 1 0.000000211 -0.000002349 0.000000809 35 1 0.000000027 0.000001815 -0.000002178 36 1 0.000000142 0.000001214 -0.000002568 37 1 0.000000359 0.000000580 -0.000003610 38 1 -0.000000354 0.000001303 0.000001589 39 1 -0.000000368 0.000002330 0.000000602 40 1 0.000000327 -0.000001849 -0.000000612 41 1 -0.000000419 0.000002636 0.000000520 42 1 -0.000000053 -0.000002970 0.000003210 43 1 0.000000648 -0.000003025 -0.000001924 44 1 -0.000000769 0.000000808 0.000005413 45 1 0.000000431 -0.000001820 -0.000001631 46 1 -0.000000186 0.000001940 -0.000000450 47 1 0.000000198 -0.000000471 -0.000001176 48 1 -0.000000443 0.000003306 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005413 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000038 Search for a local minimum. Step number 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= 5.46D-12 DEPred=-4.11D-12 R=-1.33D+00 Trust test=-1.33D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.11881219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 0.00000 0.00000 1.96313 A7 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 -0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87050 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 -0.00000 -0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91817 -0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 -0.00000 -0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 -0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 -0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 -0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D5 -2.79576 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12174 0.00000 0.00000 0.00001 0.00001 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 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 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.807320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761288 -1.785101 2.573018 2 9 0 -3.575948 -1.125948 1.748584 3 9 0 -7.051385 -1.125028 -1.411089 4 8 0 -0.882147 0.266433 -1.285300 5 7 0 -2.115588 2.064144 0.705492 6 7 0 1.549894 -1.023393 0.242611 7 7 0 -1.794341 2.768363 -0.416008 8 7 0 -3.442145 3.817354 0.726045 9 7 0 8.661450 1.011321 -1.651984 10 6 0 -1.571929 -0.220250 -0.149366 11 6 0 -0.893979 -1.578999 0.258537 12 6 0 -1.436425 0.809748 1.008312 13 6 0 -3.058003 -0.467621 -0.480733 14 6 0 -0.817069 -2.549942 -0.934175 15 6 0 0.478253 -1.405638 0.870548 16 6 0 -3.986882 -0.904010 0.469164 17 6 0 -3.548263 -0.266492 -1.777162 18 6 0 2.663828 -0.995034 1.065037 19 6 0 -5.327199 -1.132319 0.191432 20 6 0 -4.886033 -0.481847 -2.108334 21 6 0 -3.098634 2.706287 1.366345 22 6 0 2.423532 -1.376953 2.363749 23 6 0 -5.753535 -0.911339 -1.112617 24 6 0 3.958283 -0.571921 0.500204 25 6 0 -2.620974 3.804829 -0.356652 26 6 0 5.141469 -0.594468 1.261477 27 6 0 4.024915 -0.131208 -0.833871 28 6 0 6.350354 -0.188786 0.714238 29 6 0 5.229240 0.276411 -1.392257 30 6 0 6.403530 0.251208 -0.620689 31 6 0 7.648658 0.670287 -1.189754 32 1 0 -1.535275 -2.019414 1.026518 33 1 0 -0.376973 1.023144 1.163579 34 1 0 -1.864329 0.423989 1.932566 35 1 0 -0.165981 -2.147817 -1.711259 36 1 0 -1.809391 -2.719939 -1.358764 37 1 0 -0.415367 -3.512148 -0.605487 38 1 0 -1.066905 1.224718 -1.353731 39 1 0 -2.850956 0.060741 -2.538580 40 1 0 -6.007421 -1.468678 0.964111 41 1 0 -5.253117 -0.322716 -3.115601 42 1 0 -3.519730 2.338882 2.291376 43 1 0 3.112717 -1.438321 3.192795 44 1 0 -2.623610 4.572571 -1.117873 45 1 0 5.124527 -0.935531 2.290756 46 1 0 3.116990 -0.112104 -1.424287 47 1 0 7.255039 -0.211831 1.311671 48 1 0 5.267164 0.615177 -2.421814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463831 0.000000 3 F 8.794695 4.697042 0.000000 4 O 4.668649 4.289491 6.325463 0.000000 5 N 5.155653 3.660243 6.246025 2.952354 0.000000 6 N 2.575441 5.343475 8.759399 3.148489 4.814863 7 N 6.016607 4.798462 6.617038 2.801325 1.362676 8 N 7.243456 5.049725 6.482368 4.817482 2.198617 9 N 9.385264 12.879662 15.859231 9.579643 11.081998 10 C 3.912037 2.904926 5.695174 1.415275 2.498961 11 C 2.852930 3.101363 6.395889 2.406073 3.868409 12 C 3.743192 2.978671 6.412850 2.421378 1.458244 13 C 5.064398 2.381494 4.152692 2.433210 2.950442 14 C 3.921300 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157610 7.872742 3.048637 4.335279 16 C 5.267603 1.361998 3.602135 3.753326 3.516750 17 C 6.308919 3.629092 3.625322 2.762989 3.694318 18 C 2.553012 6.278469 10.026638 4.437264 5.686006 19 C 6.570217 2.343426 2.353921 4.888326 4.560272 20 C 7.450218 4.123955 2.364018 4.155527 4.698409 21 C 6.043809 3.880716 6.165821 4.230475 1.347388 22 C 1.724365 6.036157 10.202300 5.190741 5.932502 23 C 7.535932 3.602001 1.348764 5.014717 5.039214 24 C 3.998643 7.657025 11.188019 5.226914 6.624417 25 C 7.160306 5.445783 6.711473 4.050451 2.100845 26 C 4.724800 8.747177 12.493590 6.596300 7.748691 27 C 4.999352 8.088987 11.135766 4.943801 6.700373 28 C 6.102536 10.023952 13.601477 7.517609 8.760591 29 C 6.319481 9.453192 12.360346 6.112331 7.844938 30 C 6.795676 10.348913 13.548192 7.315944 8.810271 31 C 8.223335 11.741041 14.810922 8.540893 10.043669 32 H 2.778626 2.341796 6.096666 3.316048 4.137061 33 H 3.341914 3.897982 7.469360 2.612436 2.077573 34 H 3.490576 2.316418 6.362785 3.368110 2.063723 35 H 4.398456 4.964131 6.967423 2.554004 5.232807 36 H 4.789700 3.913712 5.479505 3.127874 5.219422 37 H 3.803958 4.607046 7.098174 3.867519 5.975321 38 H 5.274529 4.630905 6.429510 0.978330 2.458611 39 H 6.525631 4.507063 4.507869 2.342910 3.883090 40 H 6.964490 2.577775 2.617161 5.859939 5.262516 41 H 8.406665 5.207530 2.604387 4.775194 5.490167 42 H 5.950939 3.507539 6.178957 4.903519 2.135913 43 H 2.456338 6.849931 11.162565 6.238465 6.766765 44 H 8.093220 6.449546 7.221759 4.647962 3.142443 45 H 4.454132 8.719430 12.727623 7.093167 7.995647 46 H 4.932210 7.475989 10.218711 4.019416 6.054080 47 H 6.799630 10.878270 14.591817 8.554927 9.662099 48 H 7.142310 9.930979 12.481848 6.263171 8.147673 6 7 8 9 10 6 N 0.000000 7 N 5.098539 0.000000 8 N 6.970437 2.262725 0.000000 9 N 7.635691 10.674194 12.650133 0.000000 10 C 3.247224 3.008716 4.535007 10.416174 0.000000 11 C 2.506286 4.490570 5.986011 10.082959 1.572323 12 C 3.586754 2.448054 3.626056 10.444371 1.555466 13 C 4.697321 3.474568 4.468208 11.870328 1.542535 14 C 3.052490 5.432120 7.084476 10.150871 2.571615 15 C 1.299551 4.923637 6.532231 8.897729 2.578491 16 C 5.542695 4.367733 4.759622 12.967192 2.584977 17 C 5.535665 3.760229 4.791148 12.277034 2.560811 18 C 1.384932 6.019296 7.781830 6.883250 4.474003 19 C 6.878146 5.297678 5.323392 14.271499 3.879442 20 C 6.873236 4.794412 5.348050 13.637159 3.858662 21 C 6.064825 2.209483 1.327574 12.258989 3.632193 22 C 2.321093 6.534612 8.004315 7.793689 4.859776 23 C 7.428948 5.449834 5.575279 14.552640 4.346410 24 C 2.463842 6.714881 8.607152 5.409099 5.579324 25 C 6.408353 1.327067 1.358938 11.695071 4.164700 26 C 3.757855 7.888476 9.665882 4.843251 6.870242 27 C 2.842628 6.515050 8.589614 4.844805 5.639250 28 C 4.895244 8.738320 10.580280 3.518583 7.969276 29 C 4.230824 7.516221 9.603041 3.519604 6.931620 30 C 5.091923 8.578057 10.557860 2.596063 8.003272 31 C 6.489617 9.704166 11.686754 1.164350 9.321731 32 H 3.335391 5.007076 6.147707 10.969636 2.149660 33 H 2.957923 2.747694 4.170650 9.466817 2.167435 34 H 4.075264 3.319156 3.931936 11.134899 2.198860 35 H 2.833049 5.338357 7.228897 9.375885 2.851616 36 H 4.089923 5.568705 7.053262 11.119658 2.787020 37 H 3.282594 6.432907 8.040893 10.195368 3.518846 38 H 3.801309 1.947133 4.085216 9.735265 1.947684 39 H 5.317692 3.599023 5.011928 11.585558 2.724556 40 H 7.604726 6.132478 5.880429 15.105301 4.740464 41 H 7.619022 5.367094 5.931108 14.054786 4.728656 42 H 6.418989 3.239036 2.154567 12.872205 4.037364 43 H 3.364248 7.402626 8.756322 7.762800 5.882146 44 H 7.112233 2.106055 2.154156 11.845690 5.001517 45 H 4.120754 8.301574 9.920992 5.643160 7.162984 46 H 2.462678 5.782291 7.942721 5.661711 4.860358 47 H 5.860904 9.682856 11.445830 3.501049 8.947070 48 H 4.858206 7.650118 9.798724 3.502963 7.255008 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545278 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172700 3.119692 1.398411 3.837469 4.511117 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694516 4.480237 5.950371 4.304791 2.232299 19 C 4.456172 4.424595 2.458227 4.859827 5.851425 20 C 4.768890 4.825090 2.447648 4.712975 6.205053 21 C 4.944837 2.547153 3.672470 6.174615 5.472464 22 C 3.934288 4.638765 6.242210 4.770084 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591964 7.085294 5.364140 3.597617 25 C 5.687405 3.498113 4.296536 6.631042 6.185483 26 C 6.196920 6.730869 8.383479 6.644467 4.749358 27 C 5.242611 5.839972 7.099691 5.413423 4.136186 28 C 7.390583 7.856047 9.488039 7.724265 5.998894 29 C 6.607683 7.104806 8.370356 6.689990 5.524623 30 C 7.574717 8.026862 9.489832 7.751243 6.330706 31 C 8.951730 9.348244 10.790279 9.061110 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480526 4.166677 2.591575 34 H 2.784944 1.089108 2.836166 4.261363 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775408 39 H 3.787131 3.891318 2.134659 3.677835 4.985584 40 H 5.163071 5.107561 3.433475 5.631374 6.486655 41 H 5.653772 5.732039 3.432499 5.421962 7.064751 42 H 5.135835 2.885250 3.971680 6.450516 5.658980 43 H 4.968226 5.524533 7.246713 5.806099 3.512022 44 H 6.536661 4.482066 5.098841 7.350342 7.022418 45 H 6.384855 6.909178 8.651814 6.950472 4.881173 46 H 4.590376 5.244133 6.256775 4.654040 3.728597 47 H 8.329749 8.756551 10.470767 8.698822 6.895258 48 H 7.068123 7.532710 8.616765 7.017759 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870148 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205732 2.430363 0.000000 21 C 3.824678 4.349852 6.855401 4.591494 5.043053 22 C 6.701234 7.351367 1.374866 8.053114 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850345 1.474339 9.307501 9.221416 25 C 4.972005 4.410597 7.279355 5.656808 5.155043 26 C 9.167899 9.211532 2.517488 10.536949 10.579182 27 C 8.153773 7.632898 2.490905 9.461264 9.008451 28 C 10.364847 10.207631 3.789930 11.727268 11.589184 29 C 9.476033 8.802696 3.773090 10.767126 10.168897 30 C 10.511088 10.032130 4.287209 11.839920 11.410727 31 C 11.858170 11.251383 5.718907 13.173075 12.621001 32 H 2.750482 3.871108 4.322418 3.982838 4.839317 33 H 4.150612 4.513114 3.650920 5.485967 5.770791 34 H 2.900062 4.132128 4.823944 4.176735 5.126413 35 H 4.571715 3.870860 4.128504 5.593714 5.021156 36 H 3.373483 3.036138 5.372132 4.159160 3.877710 37 H 4.551152 4.660702 4.313694 5.515864 5.606080 38 H 4.047307 2.925771 4.969517 5.108156 4.250591 39 H 3.356723 1.083086 6.671847 3.874033 2.149663 40 H 2.155551 3.873924 8.684761 1.082992 3.416323 41 H 3.846009 2.168204 8.978182 3.405497 1.083817 42 H 3.749005 4.831334 7.131290 4.441390 5.401920 43 H 7.622858 8.392991 2.219315 8.962923 9.643485 44 H 5.862605 4.970531 7.982500 6.447437 5.625541 45 H 9.291769 9.602752 2.749721 10.662291 10.943908 46 H 7.394408 6.676373 2.679861 8.657697 8.040709 47 H 11.294676 11.236334 4.664059 12.665502 12.616456 48 H 9.813411 8.882829 4.639856 11.050942 10.217100 21 22 23 24 25 21 C 0.000000 22 C 6.939884 0.000000 23 C 5.126496 8.897547 0.000000 24 C 7.829236 2.544865 9.850675 0.000000 25 C 2.098493 7.726480 5.711975 7.948382 0.000000 26 C 8.877234 3.035534 11.155170 1.407115 9.067948 27 C 7.977298 3.786962 9.813480 1.406565 7.738732 28 C 9.904043 4.421827 12.262284 2.431996 9.878284 29 C 9.103168 4.971236 11.050353 2.432367 8.668799 30 C 10.013333 5.234325 12.222428 2.813037 9.702557 31 C 11.233131 6.642327 13.495416 4.244750 10.769622 32 H 4.989171 4.227658 4.857720 5.705385 6.083890 33 H 3.206482 3.878621 6.150667 4.666770 3.883867 34 H 2.655749 4.670660 5.116851 6.078347 4.152483 35 H 6.452474 4.889325 5.753955 4.937973 6.579965 36 H 6.207438 5.794684 4.346020 6.429294 6.650977 37 H 7.053863 4.629770 5.959650 5.384822 7.646226 38 H 3.704292 5.724640 5.156101 5.649558 3.172738 39 H 4.723208 7.343025 3.376873 7.483328 4.339573 40 H 5.104230 8.546834 2.165152 10.016718 6.404866 41 H 5.822756 9.490291 2.146821 9.898790 5.619306 42 H 1.080737 7.009639 5.209701 8.222029 3.157343 43 H 7.687300 1.079842 9.870395 2.952232 8.541921 44 H 3.143247 8.543546 6.314248 8.509130 1.081153 45 H 9.040893 2.737801 11.398059 2.167582 9.458994 46 H 7.373258 4.053386 8.911909 2.150086 7.028972 47 H 10.757181 5.080141 13.251017 3.414197 10.791316 48 H 9.418570 5.912396 11.202680 3.414756 8.755655 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541880 8.419836 33 H 5.751474 4.969805 6.850373 6.206411 7.053702 34 H 7.111175 6.530285 8.327114 7.835493 8.654852 35 H 6.278461 4.732878 7.223812 5.923433 7.078358 36 H 7.726432 6.404387 8.791218 7.649939 8.764962 37 H 6.548040 5.585608 7.652541 6.843521 7.788481 38 H 6.978012 5.294849 7.828807 6.367277 7.569179 39 H 8.874040 7.086641 9.762540 8.163954 9.453047 40 H 11.187065 10.279559 12.426390 11.612940 12.629383 41 H 11.281847 9.556403 12.219907 10.639957 11.934463 42 H 9.202261 8.531717 10.309948 9.714290 10.550337 43 H 2.925391 4.330669 4.264608 5.333168 5.312873 44 H 9.625801 8.149177 10.322750 8.955419 10.020510 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370987 3.258467 0.000000 34 H 10.015311 2.626674 1.778357 0.000000 35 H 8.323596 3.063800 4.285347 4.772424 0.000000 36 H 10.048725 2.501089 4.735473 4.551940 1.775492 37 H 9.102891 2.479090 4.868259 4.902487 1.773788 38 H 8.734719 4.050845 2.617917 3.475169 3.509058 39 H 10.603431 4.332203 4.555524 4.593096 3.573692 40 H 13.989381 4.506362 6.160431 4.656749 6.460747 41 H 13.082458 5.818787 6.625670 6.125801 5.584095 42 H 11.816741 4.953047 3.588874 2.556544 6.884707 43 H 6.650393 5.160838 4.728050 5.461443 5.941631 44 H 10.988743 7.016919 4.780255 5.205038 7.180227 45 H 4.589535 6.864842 5.947556 7.128863 6.743533 46 H 4.604688 5.593554 4.493731 6.030704 3.873549 47 H 2.681454 8.978768 7.732703 9.162567 8.243645 48 H 2.681888 8.068781 6.699086 8.357952 6.136619 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839657 0.000000 39 H 3.195152 4.736505 2.437529 0.000000 40 H 4.958312 6.157148 6.085677 4.956938 0.000000 41 H 4.548890 6.314822 4.798240 2.500074 4.304213 42 H 6.468420 7.229346 4.532606 5.381976 4.737906 43 H 6.825421 5.583464 6.725467 8.406023 9.388550 44 H 7.341777 8.396521 3.699605 4.735685 7.230596 45 H 8.036313 6.761479 7.502185 9.376746 11.223391 46 H 5.574436 4.970743 4.392841 6.073541 9.528883 47 H 9.776795 8.567538 8.855664 10.818034 13.326413 48 H 7.894980 7.254310 6.452346 8.137868 11.955049 41 42 43 44 45 41 H 0.000000 42 H 6.270895 0.000000 43 H 10.536963 7.685647 0.000000 44 H 5.905003 4.173174 9.360455 0.000000 45 H 11.717496 9.243644 2.261383 10.099087 0.000000 46 H 8.541873 7.991216 4.803781 7.415831 4.302299 47 H 13.269023 11.115827 4.711872 11.241925 2.453860 48 H 10.584767 10.119033 6.354709 8.923314 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691306 0.0621622 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376812072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3460 3165. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3164 597. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000635 -0.000002829 -0.000001953 2 9 0.000000440 -0.000002345 -0.000000684 3 9 -0.000000057 0.000000565 -0.000000108 4 8 -0.000000263 0.000001271 0.000000526 5 7 -0.000000421 -0.000000954 0.000002562 6 7 0.000000257 -0.000000184 -0.000001301 7 7 -0.000000233 0.000000349 0.000003472 8 7 -0.000000477 -0.000001376 0.000004916 9 7 -0.000000346 0.000002916 -0.000000083 10 6 -0.000000013 -0.000000067 -0.000000064 11 6 0.000000267 -0.000000480 -0.000001505 12 6 -0.000000046 -0.000001388 0.000001181 13 6 -0.000000013 0.000000084 0.000000223 14 6 0.000000180 0.000000918 -0.000002473 15 6 0.000000164 -0.000000701 -0.000001355 16 6 0.000000249 -0.000001021 -0.000000288 17 6 -0.000000171 0.000001436 0.000000327 18 6 0.000000331 -0.000000802 -0.000001405 19 6 0.000000209 -0.000000932 -0.000000344 20 6 -0.000000220 0.000001634 0.000000214 21 6 -0.000000159 -0.000001818 0.000003600 22 6 0.000000472 -0.000002117 -0.000001744 23 6 -0.000000157 0.000000392 0.000000003 24 6 0.000000148 -0.000000037 -0.000001039 25 6 -0.000000546 -0.000000138 0.000004298 26 6 0.000000131 -0.000000701 -0.000001284 27 6 -0.000000079 0.000001380 -0.000000531 28 6 0.000000149 0.000000084 -0.000001039 29 6 -0.000000235 0.000002190 -0.000000407 30 6 -0.000000153 0.000001505 -0.000000568 31 6 -0.000000301 0.000002268 -0.000000217 32 1 0.000000356 -0.000001326 -0.000001843 33 1 0.000000040 -0.000001327 0.000001237 34 1 0.000000205 -0.000002328 0.000000850 35 1 0.000000032 0.000001789 -0.000002197 36 1 0.000000172 0.000001198 -0.000002566 37 1 0.000000383 0.000000582 -0.000003629 38 1 -0.000000375 0.000001295 0.000001540 39 1 -0.000000402 0.000002347 0.000000536 40 1 0.000000319 -0.000001843 -0.000000630 41 1 -0.000000401 0.000002647 0.000000488 42 1 0.000000073 -0.000002923 0.000003028 43 1 0.000000616 -0.000003049 -0.000001853 44 1 -0.000000781 0.000000878 0.000005371 45 1 0.000000456 -0.000001780 -0.000001650 46 1 -0.000000214 0.000001925 -0.000000485 47 1 0.000000207 -0.000000460 -0.000001157 48 1 -0.000000431 0.000003273 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005371 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000045 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= -4.55D-12 DEPred=-9.81D-12 R= 4.64D-01 Trust test= 4.64D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.00414342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 -0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 -0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 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 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.917365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785097 2.573007 2 9 0 -3.575937 -1.125957 1.748580 3 9 0 -7.051388 -1.125029 -1.411078 4 8 0 -0.882153 0.266448 -1.285304 5 7 0 -2.115594 2.064144 0.705503 6 7 0 1.549898 -1.023391 0.242602 7 7 0 -1.794352 2.768372 -0.415993 8 7 0 -3.442163 3.817343 0.726068 9 7 0 8.661467 1.011289 -1.651980 10 6 0 -1.571930 -0.220243 -0.149372 11 6 0 -0.893976 -1.578994 0.258521 12 6 0 -1.436425 0.809748 1.008313 13 6 0 -3.058004 -0.467616 -0.480734 14 6 0 -0.817062 -2.549928 -0.934197 15 6 0 0.478254 -1.405634 0.870537 16 6 0 -3.986878 -0.904012 0.469163 17 6 0 -3.548270 -0.266480 -1.777160 18 6 0 2.663828 -0.995030 1.065032 19 6 0 -5.327195 -1.132324 0.191435 20 6 0 -4.886040 -0.481837 -2.108328 21 6 0 -3.098643 2.706276 1.366362 22 6 0 2.423528 -1.376947 2.363744 23 6 0 -5.753537 -0.911338 -1.112610 24 6 0 3.958287 -0.571921 0.500203 25 6 0 -2.620995 3.804830 -0.356631 26 6 0 5.141460 -0.594418 1.261496 27 6 0 4.024934 -0.131265 -0.833890 28 6 0 6.350349 -0.188743 0.714258 29 6 0 5.229262 0.276347 -1.392274 30 6 0 6.403540 0.251193 -0.620687 31 6 0 7.648671 0.670262 -1.189751 32 1 0 -1.535272 -2.019416 1.026498 33 1 0 -0.376972 1.023146 1.163576 34 1 0 -1.864322 0.423982 1.932567 35 1 0 -0.165975 -2.147796 -1.711278 36 1 0 -1.809384 -2.719925 -1.358788 37 1 0 -0.415357 -3.512135 -0.605516 38 1 0 -1.066915 1.224733 -1.353730 39 1 0 -2.850967 0.060759 -2.538580 40 1 0 -6.007413 -1.468690 0.964115 41 1 0 -5.253129 -0.322701 -3.115593 42 1 0 -3.519734 2.338862 2.291392 43 1 0 3.112709 -1.438319 3.192792 44 1 0 -2.623637 4.572577 -1.117847 45 1 0 5.124506 -0.935431 2.290791 46 1 0 3.117018 -0.112198 -1.424321 47 1 0 7.255024 -0.211749 1.311708 48 1 0 5.267197 0.615068 -2.421845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463813 0.000000 3 F 8.794684 4.697042 0.000000 4 O 4.668649 4.289489 6.325464 0.000000 5 N 5.155643 3.660240 6.246023 2.952355 0.000000 6 N 2.575441 5.343470 8.759401 3.148500 4.814870 7 N 6.016600 4.798460 6.617038 2.801327 1.362676 8 N 7.243444 5.049717 6.482356 4.817481 2.198617 9 N 9.385265 12.879661 15.859246 9.579661 11.082024 10 C 3.912033 2.904924 5.695174 1.415275 2.498961 11 C 2.852929 3.101360 6.395887 2.406074 3.868410 12 C 3.743182 2.978668 6.412849 2.421378 1.458244 13 C 5.064390 2.381493 4.152692 2.433210 2.950441 14 C 3.921303 4.103215 6.412844 2.838923 5.066010 15 C 1.767061 4.157600 7.872739 3.048641 4.335278 16 C 5.267590 1.361998 3.602135 3.753326 3.516747 17 C 6.308914 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278459 10.026637 4.437273 5.686007 19 C 6.570203 2.343426 2.353921 4.888326 4.560269 20 C 7.450211 4.123955 2.364019 4.155528 4.698408 21 C 6.043795 3.880710 6.165814 4.230475 1.347388 22 C 1.724365 6.036141 10.202293 5.190744 5.932495 23 C 7.535922 3.602001 1.348764 5.014717 5.039212 24 C 3.998643 7.657018 11.188023 5.226926 6.624425 25 C 7.160298 5.445777 6.711464 4.050451 2.100844 26 C 4.724799 8.747159 12.493588 6.596301 7.748671 27 C 4.999353 8.088993 11.135781 4.943829 6.700421 28 C 6.102536 10.023938 13.601479 7.517614 8.760580 29 C 6.319482 9.453198 12.360363 6.112359 7.844986 30 C 6.795677 10.348910 13.548203 7.315960 8.810291 31 C 8.223336 11.741040 14.810935 8.540910 10.043693 32 H 2.778626 2.341791 6.096658 3.316048 4.137061 33 H 3.341909 3.897980 7.469359 2.612434 2.077573 34 H 3.490559 2.316417 6.362786 3.368110 2.063723 35 H 4.398461 4.964132 6.967430 2.554004 5.232807 36 H 4.789702 3.913717 5.479511 3.127872 5.219423 37 H 3.803965 4.607047 7.098177 3.867519 5.975321 38 H 5.274529 4.630903 6.429509 0.978330 2.458613 39 H 6.525631 4.507063 4.507869 2.342912 3.883091 40 H 6.964474 2.577776 2.617161 5.859939 5.262514 41 H 8.406659 5.207530 2.604387 4.775195 5.490166 42 H 5.950921 3.507531 6.178948 4.903518 2.135913 43 H 2.456337 6.849913 11.162555 6.238469 6.766757 44 H 8.093214 6.449540 7.221750 4.647962 3.142443 45 H 4.454132 8.719404 12.727615 7.093160 7.995601 46 H 4.932211 7.476005 10.218732 4.019461 6.054159 47 H 6.799630 10.878251 14.591815 8.554927 9.662073 48 H 7.142311 9.930994 12.481872 6.263207 8.147744 6 7 8 9 10 6 N 0.000000 7 N 5.098551 0.000000 8 N 6.970446 2.262725 0.000000 9 N 7.635691 10.674229 12.650174 0.000000 10 C 3.247229 3.008717 4.535005 10.416185 0.000000 11 C 2.506286 4.490572 5.986009 10.082959 1.572324 12 C 3.586758 2.448054 3.626055 10.444385 1.555467 13 C 4.697325 3.474568 4.468201 11.870340 1.542534 14 C 3.052486 5.432121 7.084474 10.150862 2.571615 15 C 1.299551 4.923639 6.532230 8.897729 2.578491 16 C 5.542695 4.367731 4.759612 12.967199 2.584976 17 C 5.535672 3.760230 4.791140 12.277053 2.560811 18 C 1.384932 6.019303 7.781835 6.883251 4.474005 19 C 6.878146 5.297677 5.323381 14.271507 3.879441 20 C 6.873242 4.794413 5.348040 13.637178 3.858662 21 C 6.064831 2.209483 1.327574 12.259019 3.632191 22 C 2.321093 6.534609 8.004309 7.793689 4.859773 23 C 7.428951 5.449833 5.575267 14.552654 4.346410 24 C 2.463842 6.714896 8.607166 5.409099 5.579330 25 C 6.408365 1.327067 1.358938 11.695116 4.164698 26 C 3.757856 7.888461 9.665863 4.843251 6.870237 27 C 2.842627 6.515108 8.589675 4.844805 5.639270 28 C 4.895245 8.738315 10.580272 3.518583 7.969275 29 C 4.230823 7.516281 9.603106 3.519604 6.931639 30 C 5.091923 8.578085 10.557891 2.596063 8.003281 31 C 6.489617 9.704198 11.686791 1.164350 9.321742 32 H 3.335391 5.007077 6.147703 10.969636 2.149660 33 H 2.957928 2.747693 4.170652 9.466830 2.167434 34 H 4.075263 3.319155 3.931936 11.134907 2.198861 35 H 2.833047 5.338359 7.228896 9.375877 2.851616 36 H 4.089921 5.568707 7.053259 11.119651 2.787020 37 H 3.282587 6.432909 8.040890 10.195351 3.518846 38 H 3.801322 1.947136 4.085216 9.735292 1.947685 39 H 5.317703 3.599025 5.011922 11.585582 2.724557 40 H 7.604724 6.132477 5.880418 15.105306 4.740462 41 H 7.619029 5.367095 5.931098 14.054809 4.728656 42 H 6.418992 3.239036 2.154567 12.872230 4.037362 43 H 3.364248 7.402623 8.756315 7.762803 5.882143 44 H 7.112248 2.106055 2.154156 11.845743 5.001515 45 H 4.120757 8.301532 9.920940 5.643160 7.162970 46 H 2.462675 5.782384 7.942816 5.661710 4.860391 47 H 5.860905 9.682834 11.445801 3.501050 8.947063 48 H 4.858204 7.650206 9.798821 3.502963 7.255035 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172698 3.119690 1.398411 3.837471 4.511111 17 C 3.593322 3.657460 1.400549 3.658444 4.951854 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456169 4.424594 2.458227 4.859830 5.851420 20 C 4.768889 4.825090 2.447648 4.712978 6.205053 21 C 4.944836 2.547153 3.672465 6.174613 5.472461 22 C 3.934287 4.638756 6.242206 4.770086 2.452464 23 C 5.093240 5.108611 2.803936 5.204382 6.558385 24 C 4.961558 5.591967 7.085298 5.364137 3.597618 25 C 5.687404 3.498113 4.296530 6.631041 6.185484 26 C 6.196922 6.730851 8.383475 6.644477 4.749359 27 C 5.242610 5.840005 7.099709 5.413402 4.136185 28 C 7.390584 7.856035 9.488038 7.724272 5.998895 29 C 6.607682 7.104838 8.370375 6.689971 5.524623 30 C 7.574717 8.026872 9.489842 7.751237 6.330706 31 C 8.951730 9.348257 10.790290 9.061103 7.743966 32 H 1.093170 2.830949 2.645477 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166676 2.591574 34 H 2.784943 1.089108 2.836167 4.261364 3.156432 35 H 2.175691 4.213938 3.563856 1.090633 2.762536 36 H 2.180685 4.266246 2.720832 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238850 2.426519 2.755105 3.806113 3.775412 39 H 3.787133 3.891319 2.134660 3.677839 4.985589 40 H 5.163068 5.107560 3.433475 5.631377 6.486648 41 H 5.653771 5.732039 3.432499 5.421965 7.064752 42 H 5.135831 2.885249 3.971674 6.450513 5.658974 43 H 4.968225 5.524524 7.246707 5.806101 3.512021 44 H 6.536661 4.482065 5.098836 7.350341 7.022421 45 H 6.384859 6.909140 8.651802 6.950495 4.881176 46 H 4.590373 5.244190 6.256802 4.654002 3.728595 47 H 8.329751 8.756528 10.470762 8.698835 6.895259 48 H 7.068121 7.532757 8.616791 7.017729 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677967 6.870153 0.000000 19 C 1.387699 2.790991 8.039806 0.000000 20 C 2.762279 1.394877 8.205736 2.430363 0.000000 21 C 3.824671 4.349847 6.855402 4.591486 5.043047 22 C 6.701224 7.351366 1.374866 8.053103 8.615709 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850354 1.474339 9.307500 9.221424 25 C 4.971999 4.410590 7.279364 5.656800 5.155035 26 C 9.167889 9.211535 2.517488 10.536941 10.579185 27 C 8.153786 7.632919 2.490905 9.461276 9.008471 28 C 10.364841 10.207637 3.789930 11.727264 11.589190 29 C 9.476046 8.802719 3.773090 10.767139 10.168919 30 C 10.511092 10.032145 4.287210 11.839925 11.410742 31 C 11.858176 11.251401 5.718908 13.173083 12.621019 32 H 2.750476 3.871104 4.322418 3.982831 4.839311 33 H 4.150610 4.513113 3.650920 5.485965 5.770790 34 H 2.900062 4.132129 4.823936 4.176735 5.126414 35 H 4.571719 3.870866 4.128505 5.593719 5.021163 36 H 3.373489 3.036141 5.372131 4.159167 3.877714 37 H 4.551154 4.660705 4.313691 5.515867 5.606083 38 H 4.047306 2.925770 4.969527 5.108155 4.250591 39 H 3.356723 1.083086 6.671857 3.874033 2.149662 40 H 2.155551 3.873924 8.684755 1.082992 3.416323 41 H 3.846009 2.168204 8.978188 3.405497 1.083817 42 H 3.748997 4.831329 7.131286 4.441381 5.401914 43 H 7.622846 8.392989 2.219315 8.962910 9.643481 44 H 5.862598 4.970524 7.982512 6.447429 5.625533 45 H 9.291751 9.602748 2.749722 10.662276 10.943904 46 H 7.394430 6.676403 2.679860 8.657717 8.040736 47 H 11.294665 11.236336 4.664060 12.665492 12.616458 48 H 9.813432 8.882860 4.639856 11.050962 10.217129 21 22 23 24 25 21 C 0.000000 22 C 6.939874 0.000000 23 C 5.126489 8.897540 0.000000 24 C 7.829244 2.544865 9.850680 0.000000 25 C 2.098493 7.726478 5.711967 7.948400 0.000000 26 C 8.877211 3.035533 11.155168 1.407115 9.067933 27 C 7.977349 3.786963 9.813496 1.406565 7.738798 28 C 9.904030 4.421827 12.262285 2.431996 9.878280 29 C 9.103221 4.971238 11.050371 2.432367 8.668869 30 C 10.013355 5.234326 12.222438 2.813037 9.702592 31 C 11.233158 6.642328 13.495429 4.244750 10.769663 32 H 4.989168 4.227658 4.857714 5.705385 6.083887 33 H 3.206484 3.878615 6.150666 4.666774 3.883868 34 H 2.655749 4.670644 5.116852 6.078344 4.152483 35 H 6.452473 4.889329 5.753962 4.937972 6.579965 36 H 6.207438 5.794685 4.346025 6.429292 6.650975 37 H 7.053861 4.629773 5.959653 5.384814 7.646225 38 H 3.704293 5.724643 5.156100 5.649574 3.172739 39 H 4.723206 7.343029 3.376873 7.483343 4.339569 40 H 5.104222 8.546821 2.165152 10.016715 6.404858 41 H 5.822750 9.490291 2.146821 9.898801 5.619298 42 H 1.080736 7.009625 5.209693 8.222032 3.157344 43 H 7.687289 1.079842 9.870386 2.952234 8.541919 44 H 3.143247 8.543546 6.314240 8.509152 1.081153 45 H 9.040840 2.737799 11.398050 2.167582 9.458948 46 H 7.373340 4.053388 8.911932 2.150086 7.029073 47 H 10.757150 5.080140 13.251015 3.414197 10.791293 48 H 9.418649 5.912398 11.202705 3.414756 8.755756 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727484 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419835 33 H 5.751452 4.969841 6.850358 6.206444 7.053712 34 H 7.111151 6.530308 8.327096 7.835516 8.654855 35 H 6.278474 4.732856 7.223821 5.923413 7.078352 36 H 7.726442 6.404369 8.791225 7.649922 8.764956 37 H 6.548055 5.585572 7.652549 6.843486 7.788467 38 H 6.978011 5.294893 7.828811 6.367320 7.569203 39 H 8.874048 7.086668 9.762552 8.163982 9.453068 40 H 11.187053 10.279568 12.426382 11.612950 12.629385 41 H 11.281853 9.556425 12.219917 10.639982 11.934481 42 H 9.202234 8.531761 10.309931 9.714335 10.550353 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625790 8.149249 10.322751 8.955497 10.020552 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370999 3.258471 0.000000 34 H 10.015317 2.626676 1.778357 0.000000 35 H 8.323590 3.063800 4.285344 4.772423 0.000000 36 H 10.048719 2.501088 4.735473 4.551943 1.775492 37 H 9.102875 2.479090 4.868258 4.902487 1.773788 38 H 8.734745 4.050846 2.617916 3.475170 3.509057 39 H 10.603454 4.332201 4.555524 4.593098 3.573698 40 H 13.989385 4.506355 6.160430 4.656748 6.460751 41 H 13.082480 5.818781 6.625669 6.125802 5.584102 42 H 11.816762 4.953043 3.588876 2.556543 6.884705 43 H 6.650395 5.160836 4.728045 5.461426 5.941635 44 H 10.988792 7.016917 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947513 7.128819 6.743558 46 H 4.604688 5.593550 4.493794 6.030749 3.873506 47 H 2.681454 8.978770 7.732676 9.162537 8.243661 48 H 2.681888 8.068778 6.699136 8.357990 6.136586 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736508 2.437529 0.000000 40 H 4.958318 6.157151 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798239 2.500073 4.304213 42 H 6.468419 7.229343 4.532606 5.381973 4.737896 43 H 6.825423 5.583467 6.725471 8.406027 9.388533 44 H 7.341774 8.396520 3.699606 4.735680 7.230588 45 H 8.036335 6.761514 7.502169 9.376747 11.223371 46 H 5.574403 4.970682 4.392910 6.073577 9.528900 47 H 9.776808 8.567556 8.855659 10.818042 13.326400 48 H 7.894952 7.254259 6.452405 8.137904 11.955066 41 42 43 44 45 41 H 0.000000 42 H 6.270889 0.000000 43 H 10.536962 7.685631 0.000000 44 H 5.904995 4.173174 9.360456 0.000000 45 H 11.717497 9.243587 2.261378 10.099044 0.000000 46 H 8.541901 7.991289 4.803785 7.415940 4.302299 47 H 13.269030 11.115791 4.711870 11.241906 2.453859 48 H 10.584798 10.119103 6.354713 8.923427 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691315 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376056741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2422 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3378 1645. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000564 -0.000002538 -0.000001910 2 9 0.000000330 -0.000002400 -0.000000486 3 9 -0.000000066 0.000000575 -0.000000094 4 8 -0.000000202 0.000001216 0.000000507 5 7 0.000000097 -0.000001193 0.000002671 6 7 0.000000050 0.000000053 -0.000001145 7 7 -0.000000678 0.000000050 0.000003255 8 7 -0.000000338 -0.000001088 0.000004431 9 7 -0.000000414 0.000002908 -0.000000019 10 6 0.000000008 -0.000000060 0.000000257 11 6 0.000000200 -0.000000331 -0.000001433 12 6 0.000000092 -0.000001179 0.000001172 13 6 -0.000000011 0.000000112 -0.000000172 14 6 0.000000209 0.000000853 -0.000002573 15 6 0.000000431 -0.000001075 -0.000001616 16 6 0.000000088 -0.000001070 -0.000000354 17 6 -0.000000290 0.000001417 0.000000320 18 6 0.000000210 -0.000000830 -0.000001286 19 6 0.000000120 -0.000000920 -0.000000364 20 6 -0.000000274 0.000001577 0.000000355 21 6 -0.000000167 -0.000001989 0.000003305 22 6 0.000000547 -0.000002342 -0.000001707 23 6 0.000000063 0.000000450 -0.000000123 24 6 0.000000123 -0.000000021 -0.000001130 25 6 -0.000000606 0.000000210 0.000004828 26 6 0.000000387 -0.000000677 -0.000001263 27 6 -0.000000145 0.000001461 -0.000000712 28 6 0.000000091 0.000000038 -0.000001004 29 6 -0.000000246 0.000002167 -0.000000287 30 6 -0.000000103 0.000001498 -0.000000516 31 6 -0.000000260 0.000002284 -0.000000318 32 1 0.000000458 -0.000001315 -0.000001868 33 1 0.000000000 -0.000001304 0.000001274 34 1 0.000000223 -0.000002348 0.000000790 35 1 0.000000030 0.000001821 -0.000002183 36 1 0.000000139 0.000001218 -0.000002568 37 1 0.000000355 0.000000581 -0.000003609 38 1 -0.000000362 0.000001303 0.000001599 39 1 -0.000000361 0.000002332 0.000000611 40 1 0.000000324 -0.000001850 -0.000000611 41 1 -0.000000424 0.000002636 0.000000520 42 1 -0.000000062 -0.000002972 0.000003223 43 1 0.000000655 -0.000003020 -0.000001931 44 1 -0.000000772 0.000000803 0.000005419 45 1 0.000000425 -0.000001821 -0.000001624 46 1 -0.000000187 0.000001940 -0.000000446 47 1 0.000000195 -0.000000469 -0.000001176 48 1 -0.000000448 0.000003309 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005419 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000052 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= -1.27D-11 DEPred=-9.92D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.99793384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 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0.00000 0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00001 -0.00001 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.514473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785103 2.573020 2 9 0 -3.575950 -1.125945 1.748585 3 9 0 -7.051385 -1.125027 -1.411090 4 8 0 -0.882146 0.266428 -1.285300 5 7 0 -2.115586 2.064145 0.705488 6 7 0 1.549893 -1.023393 0.242613 7 7 0 -1.794337 2.768361 -0.416013 8 7 0 -3.442139 3.817356 0.726038 9 7 0 8.661446 1.011330 -1.651983 10 6 0 -1.571929 -0.220252 -0.149366 11 6 0 -0.893980 -1.579001 0.258540 12 6 0 -1.436424 0.809748 1.008311 13 6 0 -3.058003 -0.467623 -0.480732 14 6 0 -0.817071 -2.549946 -0.934170 15 6 0 0.478252 -1.405640 0.870551 16 6 0 -3.986883 -0.904009 0.469164 17 6 0 -3.548262 -0.266495 -1.777162 18 6 0 2.663827 -0.995035 1.065038 19 6 0 -5.327200 -1.132317 0.191432 20 6 0 -4.886032 -0.481850 -2.108334 21 6 0 -3.098631 2.706290 1.366340 22 6 0 2.423533 -1.376955 2.363750 23 6 0 -5.753535 -0.911339 -1.112617 24 6 0 3.958282 -0.571921 0.500205 25 6 0 -2.620968 3.804829 -0.356659 26 6 0 5.141471 -0.594482 1.261472 27 6 0 4.024910 -0.131193 -0.833866 28 6 0 6.350355 -0.188797 0.714233 29 6 0 5.229235 0.276429 -1.392251 30 6 0 6.403527 0.251213 -0.620688 31 6 0 7.648654 0.670294 -1.189754 32 1 0 -1.535275 -2.019414 1.026522 33 1 0 -0.376972 1.023143 1.163579 34 1 0 -1.864329 0.423991 1.932566 35 1 0 -0.165983 -2.147823 -1.711255 36 1 0 -1.809393 -2.719943 -1.358759 37 1 0 -0.415369 -3.512152 -0.605480 38 1 0 -1.066903 1.224714 -1.353732 39 1 0 -2.850954 0.060735 -2.538580 40 1 0 -6.007423 -1.468674 0.964111 41 1 0 -5.253115 -0.322720 -3.115601 42 1 0 -3.519728 2.338888 2.291372 43 1 0 3.112718 -1.438322 3.192795 44 1 0 -2.623602 4.572570 -1.117881 45 1 0 5.124532 -0.935558 2.290747 46 1 0 3.116983 -0.112078 -1.424277 47 1 0 7.255042 -0.211853 1.311662 48 1 0 5.267155 0.615208 -2.421804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463835 0.000000 3 F 8.794697 4.697041 0.000000 4 O 4.668649 4.289492 6.325463 0.000000 5 N 5.155656 3.660244 6.246026 2.952354 0.000000 6 N 2.575441 5.343476 8.759398 3.148487 4.814860 7 N 6.016609 4.798464 6.617039 2.801325 1.362676 8 N 7.243459 5.049727 6.482371 4.817482 2.198617 9 N 9.385264 12.879661 15.859228 9.579639 11.081990 10 C 3.912038 2.904927 5.695174 1.415275 2.498961 11 C 2.852930 3.101364 6.395889 2.406073 3.868409 12 C 3.743194 2.978671 6.412850 2.421378 1.458244 13 C 5.064400 2.381494 4.152692 2.433210 2.950443 14 C 3.921299 4.103214 6.412841 2.838924 5.066009 15 C 1.767061 4.157611 7.872742 3.048637 4.335279 16 C 5.267606 1.361998 3.602135 3.753326 3.516751 17 C 6.308920 3.629093 3.625322 2.762989 3.694319 18 C 2.553012 6.278471 10.026638 4.437263 5.686004 19 C 6.570219 2.343426 2.353921 4.888326 4.560273 20 C 7.450220 4.123955 2.364018 4.155527 4.698410 21 C 6.043812 3.880718 6.165823 4.230475 1.347388 22 C 1.724365 6.036160 10.202301 5.190740 5.932503 23 C 7.535934 3.602001 1.348764 5.014716 5.039215 24 C 3.998643 7.657026 11.188018 5.226911 6.624413 25 C 7.160308 5.445785 6.711475 4.050451 2.100845 26 C 4.724800 8.747180 12.493591 6.596300 7.748695 27 C 4.999352 8.088984 11.135763 4.943794 6.700359 28 C 6.102536 10.023954 13.601477 7.517608 8.760592 29 C 6.319480 9.453189 12.360342 6.112325 7.844923 30 C 6.795676 10.348913 13.548190 7.315940 8.810264 31 C 8.223335 11.741041 14.810919 8.540889 10.043661 32 H 2.778626 2.341797 6.096667 3.316048 4.137061 33 H 3.341916 3.897983 7.469360 2.612436 2.077573 34 H 3.490579 2.316419 6.362786 3.368110 2.063723 35 H 4.398455 4.964132 6.967423 2.554004 5.232807 36 H 4.789699 3.913712 5.479505 3.127874 5.219422 37 H 3.803956 4.607047 7.098175 3.867519 5.975321 38 H 5.274530 4.630906 6.429510 0.978330 2.458611 39 H 6.525632 4.507063 4.507870 2.342910 3.883090 40 H 6.964493 2.577775 2.617161 5.859939 5.262518 41 H 8.406666 5.207530 2.604387 4.775193 5.490168 42 H 5.950943 3.507541 6.178959 4.903519 2.135913 43 H 2.456338 6.849934 11.162567 6.238465 6.766766 44 H 8.093221 6.449548 7.221762 4.647962 3.142443 45 H 4.454132 8.719436 12.727625 7.093170 7.995659 46 H 4.932210 7.475984 10.218706 4.019405 6.054058 47 H 6.799630 10.878274 14.591817 8.554928 9.662105 48 H 7.142310 9.930975 12.481842 6.263162 8.147652 6 7 8 9 10 6 N 0.000000 7 N 5.098536 0.000000 8 N 6.970434 2.262725 0.000000 9 N 7.635691 10.674183 12.650120 0.000000 10 C 3.247223 3.008716 4.535008 10.416171 0.000000 11 C 2.506286 4.490570 5.986012 10.082959 1.572323 12 C 3.586752 2.448054 3.626056 10.444366 1.555466 13 C 4.697320 3.474569 4.468210 11.870325 1.542535 14 C 3.052490 5.432120 7.084477 10.150873 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542695 4.367734 4.759624 12.967190 2.584977 17 C 5.535664 3.760230 4.791149 12.277030 2.560811 18 C 1.384932 6.019293 7.781828 6.883250 4.474002 19 C 6.878146 5.297679 5.323395 14.271497 3.879442 20 C 6.873234 4.794413 5.348053 13.637155 3.858662 21 C 6.064823 2.209483 1.327574 12.258979 3.632193 22 C 2.321093 6.534612 8.004316 7.793688 4.859776 23 C 7.428948 5.449835 5.575282 14.552637 4.346410 24 C 2.463842 6.714877 8.607147 5.409098 5.579323 25 C 6.408349 1.327067 1.358937 11.695058 4.164700 26 C 3.757854 7.888479 9.665886 4.843251 6.870243 27 C 2.842629 6.515033 8.589596 4.844805 5.639245 28 C 4.895244 8.738321 10.580281 3.518583 7.969277 29 C 4.230824 7.516204 9.603022 3.519604 6.931614 30 C 5.091923 8.578048 10.557850 2.596063 8.003270 31 C 6.489617 9.704156 11.686742 1.164350 9.321728 32 H 3.335392 5.007076 6.147708 10.969637 2.149661 33 H 2.957921 2.747694 4.170650 9.466812 2.167435 34 H 4.075264 3.319156 3.931936 11.134895 2.198860 35 H 2.833049 5.338357 7.228897 9.375887 2.851616 36 H 4.089924 5.568705 7.053263 11.119660 2.787019 37 H 3.282596 6.432907 8.040893 10.195373 3.518846 38 H 3.801306 1.947132 4.085215 9.735259 1.947684 39 H 5.317690 3.599023 5.011929 11.585553 2.724556 40 H 7.604726 6.132479 5.880432 15.105300 4.740464 41 H 7.619020 5.367095 5.931110 14.054781 4.728656 42 H 6.418988 3.239036 2.154567 12.872197 4.037365 43 H 3.364248 7.402626 8.756323 7.762800 5.882146 44 H 7.112230 2.106055 2.154156 11.845675 5.001517 45 H 4.120753 8.301585 9.921005 5.643160 7.162988 46 H 2.462679 5.782265 7.942694 5.661711 4.860349 47 H 5.860903 9.682862 11.445836 3.501049 8.947071 48 H 4.858206 7.650094 9.798697 3.502963 7.255000 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545279 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172701 3.119693 1.398411 3.837469 4.511117 17 C 3.593323 3.657460 1.400548 3.658441 4.951853 18 C 3.694515 4.480236 5.950371 4.304792 2.232299 19 C 4.456172 4.424596 2.458227 4.859827 5.851426 20 C 4.768890 4.825090 2.447648 4.712974 6.205053 21 C 4.944838 2.547153 3.672471 6.174615 5.472464 22 C 3.934288 4.638766 6.242211 4.770083 2.452465 23 C 5.093242 5.108612 2.803935 5.204378 6.558388 24 C 4.961558 5.591962 7.085293 5.364141 3.597617 25 C 5.687405 3.498114 4.296537 6.631042 6.185482 26 C 6.196920 6.730873 8.383480 6.644464 4.749358 27 C 5.242612 5.839962 7.099687 5.413429 4.136186 28 C 7.390582 7.856049 9.488039 7.724264 5.998894 29 C 6.607684 7.104796 8.370352 6.689996 5.524623 30 C 7.574717 8.026857 9.489830 7.751245 6.330706 31 C 8.951730 9.348239 10.790276 9.061112 7.743966 32 H 1.093170 2.830947 2.645481 2.154436 2.110768 33 H 2.803131 1.091826 3.480527 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156439 35 H 2.175690 4.213939 3.563852 1.090633 2.762534 36 H 2.180685 4.266245 2.720828 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775407 39 H 3.787131 3.891317 2.134659 3.677835 4.985583 40 H 5.163071 5.107562 3.433475 5.631374 6.486656 41 H 5.653772 5.732039 3.432499 5.421962 7.064750 42 H 5.135835 2.885250 3.971681 6.450517 5.658981 43 H 4.968226 5.524534 7.246713 5.806099 3.512022 44 H 6.536662 4.482066 5.098843 7.350342 7.022418 45 H 6.384854 6.909187 8.651817 6.950466 4.881172 46 H 4.590376 5.244117 6.256768 4.654050 3.728597 47 H 8.329749 8.756556 10.470769 8.698819 6.895258 48 H 7.068124 7.532696 8.616759 7.017767 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677971 6.870147 0.000000 19 C 1.387699 2.790991 8.039810 0.000000 20 C 2.762279 1.394877 8.205731 2.430363 0.000000 21 C 3.824679 4.349853 6.855400 4.591496 5.043054 22 C 6.701236 7.351367 1.374866 8.053116 8.615711 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952163 7.850343 1.474339 9.307500 9.221414 25 C 4.972007 4.410598 7.279353 5.656810 5.155045 26 C 9.167901 9.211532 2.517488 10.536950 10.579182 27 C 8.153770 7.632893 2.490905 9.461261 9.008447 28 C 10.364848 10.207630 3.789930 11.727269 11.589183 29 C 9.476029 8.802691 3.773090 10.767123 10.168893 30 C 10.511087 10.032127 4.287209 11.839918 11.410724 31 C 11.858168 11.251380 5.718907 13.173073 12.620997 32 H 2.750483 3.871109 4.322418 3.982839 4.839318 33 H 4.150612 4.513114 3.650919 5.485967 5.770792 34 H 2.900063 4.132127 4.823944 4.176735 5.126413 35 H 4.571715 3.870859 4.128504 5.593714 5.021156 36 H 3.373482 3.036138 5.372132 4.159160 3.877709 37 H 4.551152 4.660702 4.313694 5.515865 5.606079 38 H 4.047307 2.925771 4.969515 5.108156 4.250591 39 H 3.356723 1.083086 6.671846 3.874033 2.149663 40 H 2.155551 3.873924 8.684762 1.082992 3.416323 41 H 3.846009 2.168204 8.978181 3.405497 1.083817 42 H 3.749007 4.831335 7.131289 4.441392 5.401922 43 H 7.622860 8.392991 2.219315 8.962925 9.643485 44 H 5.862607 4.970532 7.982497 6.447440 5.625544 45 H 9.291773 9.602753 2.749721 10.662295 10.943909 46 H 7.394402 6.676366 2.679861 8.657692 8.040703 47 H 11.294679 11.236334 4.664059 12.665504 12.616456 48 H 9.813406 8.882823 4.639856 11.050937 10.217093 21 22 23 24 25 21 C 0.000000 22 C 6.939885 0.000000 23 C 5.126498 8.897548 0.000000 24 C 7.829232 2.544865 9.850674 0.000000 25 C 2.098493 7.726480 5.711977 7.948377 0.000000 26 C 8.877239 3.035534 11.155171 1.407115 9.067951 27 C 7.977283 3.786962 9.813476 1.406565 7.738714 28 C 9.904045 4.421827 12.262283 2.431996 9.878284 29 C 9.103153 4.971236 11.050349 2.432367 8.668780 30 C 10.013326 5.234325 12.222425 2.813037 9.702547 31 C 11.233122 6.642327 13.495413 4.244750 10.769610 32 H 4.989172 4.227658 4.857721 5.705385 6.083891 33 H 3.206482 3.878621 6.150668 4.666767 3.883867 34 H 2.655749 4.670662 5.116851 6.078346 4.152483 35 H 6.452474 4.889324 5.753955 4.937973 6.579965 36 H 6.207439 5.794683 4.346019 6.429294 6.650977 37 H 7.053863 4.629769 5.959650 5.384823 7.646227 38 H 3.704291 5.724639 5.156101 5.649554 3.172738 39 H 4.723209 7.343024 3.376873 7.483326 4.339575 40 H 5.104232 8.546836 2.165152 10.016719 6.404868 41 H 5.822757 9.490291 2.146821 9.898788 5.619308 42 H 1.080737 7.009641 5.209703 8.222026 3.157343 43 H 7.687301 1.079842 9.870396 2.952232 8.541921 44 H 3.143247 8.543545 6.314251 8.509124 1.081153 45 H 9.040906 2.737801 11.398061 2.167582 9.459006 46 H 7.373235 4.053386 8.911904 2.150086 7.028944 47 H 10.757188 5.080141 13.251018 3.414197 10.791321 48 H 9.418547 5.912396 11.202674 3.414756 8.755626 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159715 8.101349 7.541880 8.419836 33 H 5.751478 4.969793 6.850375 6.206400 7.053698 34 H 7.111180 6.530276 8.327117 7.835485 8.654849 35 H 6.278458 4.732884 7.223810 5.923439 7.078359 36 H 7.726429 6.404392 8.791216 7.649944 8.764963 37 H 6.548036 5.585618 7.652539 6.843530 7.788485 38 H 6.978014 5.294838 7.828807 6.367266 7.569174 39 H 8.874039 7.086635 9.762538 8.163948 9.453043 40 H 11.187067 10.279557 12.426391 11.612937 12.629382 41 H 11.281846 9.556399 12.219906 10.639952 11.934459 42 H 9.202266 8.531704 10.309951 9.714276 10.550330 43 H 2.925391 4.330668 4.264608 5.333167 5.312872 44 H 9.625804 8.149157 10.322750 8.955398 10.020499 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370982 3.258467 0.000000 34 H 10.015307 2.626675 1.778357 0.000000 35 H 8.323598 3.063800 4.285347 4.772424 0.000000 36 H 10.048727 2.501089 4.735473 4.551940 1.775492 37 H 9.102895 2.479090 4.868258 4.902487 1.773788 38 H 8.734713 4.050845 2.617917 3.475169 3.509057 39 H 10.603427 4.332203 4.555523 4.593095 3.573691 40 H 13.989380 4.506364 6.160432 4.656749 6.460747 41 H 13.082454 5.818788 6.625670 6.125801 5.584094 42 H 11.816733 4.953049 3.588874 2.556544 6.884707 43 H 6.650392 5.160838 4.728050 5.461445 5.941630 44 H 10.988729 7.016920 4.780255 5.205038 7.180227 45 H 4.589535 6.864841 5.947567 7.128873 6.743526 46 H 4.604688 5.593555 4.493711 6.030690 3.873561 47 H 2.681454 8.978767 7.732708 9.162573 8.243641 48 H 2.681887 8.068782 6.699070 8.357940 6.136628 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839656 0.000000 39 H 3.195152 4.736504 2.437529 0.000000 40 H 4.958312 6.157149 6.085677 4.956938 0.000000 41 H 4.548889 6.314822 4.798240 2.500074 4.304213 42 H 6.468421 7.229347 4.532606 5.381976 4.737908 43 H 6.825421 5.583463 6.725467 8.406023 9.388552 44 H 7.341777 8.396521 3.699605 4.735686 7.230599 45 H 8.036307 6.761469 7.502191 9.376746 11.223395 46 H 5.574445 4.970759 4.392823 6.073533 9.528879 47 H 9.776791 8.567532 8.855666 10.818033 13.326416 48 H 7.894987 7.254323 6.452330 8.137860 11.955044 41 42 43 44 45 41 H 0.000000 42 H 6.270897 0.000000 43 H 10.536963 7.685649 0.000000 44 H 5.905005 4.173174 9.360455 0.000000 45 H 11.717497 9.243658 2.261384 10.099098 0.000000 46 H 8.541867 7.991195 4.803780 7.415802 4.302299 47 H 13.269023 11.115834 4.711872 11.241930 2.453860 48 H 10.584760 10.119012 6.354708 8.923283 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691304 0.0621622 0.0589692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377260142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2815 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2840 2543. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000002857 -0.000001961 2 9 0.000000474 -0.000002329 -0.000000731 3 9 -0.000000056 0.000000563 -0.000000110 4 8 -0.000000262 0.000001307 0.000000524 5 7 -0.000000504 -0.000000883 0.000002522 6 7 0.000000295 -0.000000229 -0.000001329 7 7 -0.000000145 0.000000363 0.000003465 8 7 -0.000000510 -0.000001425 0.000005007 9 7 -0.000000332 0.000002918 -0.000000093 10 6 -0.000000020 -0.000000063 -0.000000123 11 6 0.000000283 -0.000000510 -0.000001517 12 6 -0.000000065 -0.000001416 0.000001178 13 6 -0.000000019 0.000000079 0.000000298 14 6 0.000000171 0.000000921 -0.000002462 15 6 0.000000125 -0.000000648 -0.000001299 16 6 0.000000283 -0.000001014 -0.000000260 17 6 -0.000000158 0.000001440 0.000000323 18 6 0.000000346 -0.000000776 -0.000001416 19 6 0.000000224 -0.000000932 -0.000000349 20 6 -0.000000217 0.000001641 0.000000193 21 6 -0.000000175 -0.000001779 0.000003640 22 6 0.000000468 -0.000002101 -0.000001754 23 6 -0.000000187 0.000000385 0.000000020 24 6 0.000000149 -0.000000036 -0.000001024 25 6 -0.000000522 -0.000000224 0.000004256 26 6 0.000000094 -0.000000705 -0.000001286 27 6 -0.000000066 0.000001367 -0.000000510 28 6 0.000000157 0.000000095 -0.000001053 29 6 -0.000000227 0.000002192 -0.000000418 30 6 -0.000000158 0.000001509 -0.000000576 31 6 -0.000000319 0.000002261 -0.000000199 32 1 0.000000335 -0.000001330 -0.000001833 33 1 0.000000043 -0.000001333 0.000001229 34 1 0.000000191 -0.000002328 0.000000866 35 1 0.000000029 0.000001784 -0.000002193 36 1 0.000000176 0.000001195 -0.000002568 37 1 0.000000385 0.000000582 -0.000003631 38 1 -0.000000369 0.000001301 0.000001528 39 1 -0.000000412 0.000002347 0.000000526 40 1 0.000000319 -0.000001843 -0.000000633 41 1 -0.000000397 0.000002648 0.000000485 42 1 0.000000086 -0.000002917 0.000003005 43 1 0.000000611 -0.000003058 -0.000001844 44 1 -0.000000782 0.000000884 0.000005366 45 1 0.000000459 -0.000001776 -0.000001653 46 1 -0.000000219 0.000001922 -0.000000490 47 1 0.000000208 -0.000000460 -0.000001154 48 1 -0.000000430 0.000003266 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005366 RMS 0.000001479 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 0.000000063 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= -1.77D-11 DEPred=-1.51D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-5.73699508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 0.00000 -0.00000 -0.00000 2.67448 R6 1.84878 0.00000 0.00000 -0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R32 2.59812 0.00000 0.00000 0.00000 0.00000 2.59812 R33 2.78610 -0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 0.00000 0.00000 0.00000 0.00000 2.62606 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62425 0.00000 0.00000 0.00000 0.00000 2.62425 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65906 -0.00000 0.00000 -0.00000 -0.00000 2.65906 R41 2.65802 -0.00000 0.00000 -0.00000 -0.00000 2.65802 R42 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R43 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R44 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 -0.00000 0.00000 -0.00000 -0.00000 2.65804 R48 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R49 2.65566 -0.00000 0.00000 -0.00000 -0.00000 2.65566 R50 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 0.00000 0.00000 1.87647 A3 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A4 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A5 2.27564 -0.00000 0.00000 -0.00000 -0.00000 2.27564 A6 1.96313 -0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 -0.00000 0.00000 -0.00000 -0.00000 1.79258 A8 1.79281 0.00000 0.00000 -0.00000 -0.00000 1.79281 A9 1.87050 0.00000 0.00000 0.00000 0.00000 1.87051 A10 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A11 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A12 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A13 1.90979 -0.00000 0.00000 -0.00000 -0.00000 1.90979 A14 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A15 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A16 1.97917 -0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 -0.00000 0.00000 -0.00000 -0.00000 1.85195 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A20 1.86936 0.00000 0.00000 -0.00000 -0.00000 1.86936 A21 1.95464 0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 -0.00000 0.00000 0.00000 0.00000 1.88950 A23 1.87332 -0.00000 0.00000 -0.00000 -0.00000 1.87332 A24 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A25 1.94211 -0.00000 0.00000 0.00000 0.00000 1.94211 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A28 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A29 2.02759 0.00000 0.00000 0.00000 0.00000 2.02759 A30 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A35 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A36 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10662 A38 2.19734 0.00000 0.00000 0.00000 0.00000 2.19734 A39 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A40 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 A41 2.16151 0.00000 0.00000 0.00000 0.00000 2.16151 A42 2.13331 -0.00000 0.00000 -0.00000 -0.00000 2.13331 A43 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A44 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A45 1.99839 -0.00000 0.00000 -0.00000 -0.00000 1.99839 A46 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A47 2.20814 -0.00000 0.00000 0.00000 0.00000 2.20814 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A50 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A51 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 A52 2.12094 -0.00000 0.00000 -0.00000 -0.00000 2.12094 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92953 -0.00000 0.00000 -0.00000 -0.00000 1.92953 A55 2.14369 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.20995 0.00000 0.00000 0.00000 0.00000 2.20995 A57 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A58 2.10437 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09207 A78 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A81 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A82 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D1 0.00655 0.00000 0.00000 0.00001 0.00001 0.00655 D2 3.11306 0.00000 0.00000 0.00000 0.00000 3.11306 D3 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D4 3.13551 -0.00000 0.00000 0.00001 0.00001 3.13551 D5 -2.79575 0.00000 0.00000 -0.00000 -0.00000 -2.79576 D6 -0.71819 -0.00000 0.00000 -0.00000 -0.00000 -0.71819 D7 1.40660 -0.00000 0.00000 -0.00000 -0.00000 1.40659 D8 3.12175 -0.00000 0.00000 -0.00001 -0.00001 3.12174 D9 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D10 -0.98966 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00196 D121 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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 0.000044 0.000004 NO Predicted change in Energy=-1.857110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761283 -1.785096 2.573006 2 9 0 -3.575934 -1.125957 1.748580 3 9 0 -7.051388 -1.125030 -1.411076 4 8 0 -0.882153 0.266451 -1.285305 5 7 0 -2.115595 2.064144 0.705504 6 7 0 1.549899 -1.023390 0.242601 7 7 0 -1.794355 2.768373 -0.415991 8 7 0 -3.442168 3.817341 0.726070 9 7 0 8.661470 1.011284 -1.651979 10 6 0 -1.571930 -0.220242 -0.149373 11 6 0 -0.893975 -1.578992 0.258519 12 6 0 -1.436425 0.809748 1.008312 13 6 0 -3.058004 -0.467615 -0.480735 14 6 0 -0.817061 -2.549925 -0.934200 15 6 0 0.478254 -1.405632 0.870535 16 6 0 -3.986877 -0.904013 0.469163 17 6 0 -3.548271 -0.266479 -1.777160 18 6 0 2.663829 -0.995029 1.065032 19 6 0 -5.327194 -1.132325 0.191437 20 6 0 -4.886042 -0.481837 -2.108327 21 6 0 -3.098646 2.706274 1.366363 22 6 0 2.423527 -1.376946 2.363744 23 6 0 -5.753537 -0.911338 -1.112608 24 6 0 3.958287 -0.571921 0.500203 25 6 0 -2.620999 3.804830 -0.356629 26 6 0 5.141460 -0.594414 1.261498 27 6 0 4.024937 -0.131270 -0.833892 28 6 0 6.350349 -0.188741 0.714260 29 6 0 5.229266 0.276340 -1.392276 30 6 0 6.403542 0.251190 -0.620686 31 6 0 7.648674 0.670258 -1.189750 32 1 0 -1.535272 -2.019416 1.026495 33 1 0 -0.376973 1.023148 1.163575 34 1 0 -1.864321 0.423982 1.932566 35 1 0 -0.165974 -2.147792 -1.711280 36 1 0 -1.809382 -2.719923 -1.358791 37 1 0 -0.415355 -3.512133 -0.605519 38 1 0 -1.066916 1.224736 -1.353731 39 1 0 -2.850969 0.060761 -2.538580 40 1 0 -6.007411 -1.468691 0.964117 41 1 0 -5.253131 -0.322701 -3.115591 42 1 0 -3.519736 2.338859 2.291393 43 1 0 3.112708 -1.438318 3.192792 44 1 0 -2.623643 4.572577 -1.117845 45 1 0 5.124505 -0.935423 2.290794 46 1 0 3.117022 -0.112207 -1.424324 47 1 0 7.255023 -0.211744 1.311711 48 1 0 5.267202 0.615057 -2.421848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463809 0.000000 3 F 8.794681 4.697042 0.000000 4 O 4.668650 4.289489 6.325464 0.000000 5 N 5.155641 3.660238 6.246022 2.952355 0.000000 6 N 2.575441 5.343468 8.759402 3.148502 4.814872 7 N 6.016600 4.798459 6.617037 2.801327 1.362676 8 N 7.243443 5.049714 6.482352 4.817481 2.198617 9 N 9.385265 12.879661 15.859249 9.579664 11.082029 10 C 3.912032 2.904923 5.695174 1.415275 2.498961 11 C 2.852929 3.101358 6.395886 2.406074 3.868409 12 C 3.743180 2.978666 6.412848 2.421378 1.458244 13 C 5.064389 2.381493 4.152692 2.433210 2.950440 14 C 3.921304 4.103215 6.412844 2.838924 5.066010 15 C 1.767061 4.157598 7.872738 3.048642 4.335278 16 C 5.267588 1.361998 3.602135 3.753325 3.516746 17 C 6.308914 3.629092 3.625322 2.762991 3.694317 18 C 2.553012 6.278457 10.026637 4.437275 5.686009 19 C 6.570200 2.343426 2.353921 4.888326 4.560268 20 C 7.450210 4.123955 2.364019 4.155529 4.698407 21 C 6.043793 3.880708 6.165811 4.230475 1.347388 22 C 1.724365 6.036138 10.202291 5.190745 5.932495 23 C 7.535919 3.602001 1.348764 5.014718 5.039211 24 C 3.998643 7.657016 11.188024 5.226928 6.624428 25 C 7.160297 5.445775 6.711462 4.050451 2.100844 26 C 4.724799 8.747156 12.493588 6.596303 7.748671 27 C 4.999353 8.088993 11.135784 4.943834 6.700427 28 C 6.102536 10.023936 13.601480 7.517616 8.760581 29 C 6.319482 9.453198 12.360366 6.112363 7.844992 30 C 6.795677 10.348909 13.548205 7.315963 8.810295 31 C 8.223336 11.741039 14.810938 8.540914 10.043697 32 H 2.778626 2.341789 6.096657 3.316048 4.137061 33 H 3.341909 3.897979 7.469359 2.612434 2.077573 34 H 3.490556 2.316415 6.362786 3.368111 2.063723 35 H 4.398461 4.964132 6.967431 2.554004 5.232808 36 H 4.789702 3.913718 5.479511 3.127872 5.219423 37 H 3.803965 4.607046 7.098177 3.867519 5.975321 38 H 5.274529 4.630903 6.429510 0.978330 2.458614 39 H 6.525631 4.507063 4.507869 2.342913 3.883092 40 H 6.964470 2.577776 2.617161 5.859939 5.262512 41 H 8.406658 5.207530 2.604388 4.775195 5.490166 42 H 5.950919 3.507529 6.178946 4.903518 2.135913 43 H 2.456337 6.849909 11.162553 6.238470 6.766757 44 H 8.093213 6.449538 7.221747 4.647962 3.142443 45 H 4.454132 8.719400 12.727614 7.093161 7.995598 46 H 4.932211 7.476006 10.218735 4.019466 6.054168 47 H 6.799630 10.878248 14.591815 8.554929 9.662072 48 H 7.142311 9.930995 12.481876 6.263212 8.147753 6 7 8 9 10 6 N 0.000000 7 N 5.098554 0.000000 8 N 6.970448 2.262725 0.000000 9 N 7.635691 10.674236 12.650183 0.000000 10 C 3.247230 3.008717 4.535004 10.416187 0.000000 11 C 2.506286 4.490572 5.986008 10.082959 1.572324 12 C 3.586759 2.448054 3.626055 10.444388 1.555467 13 C 4.697326 3.474568 4.468199 11.870342 1.542534 14 C 3.052486 5.432121 7.084473 10.150860 2.571615 15 C 1.299551 4.923639 6.532229 8.897729 2.578491 16 C 5.542695 4.367730 4.759610 12.967200 2.584976 17 C 5.535674 3.760230 4.791138 12.277057 2.560811 18 C 1.384932 6.019305 7.781837 6.883251 4.474005 19 C 6.878146 5.297676 5.323378 14.271509 3.879440 20 C 6.873243 4.794412 5.348037 13.637182 3.858662 21 C 6.064833 2.209484 1.327574 12.259025 3.632191 22 C 2.321093 6.534610 8.004309 7.793689 4.859773 23 C 7.428952 5.449833 5.575264 14.552657 4.346410 24 C 2.463842 6.714900 8.607170 5.409099 5.579331 25 C 6.408368 1.327067 1.358938 11.695125 4.164697 26 C 3.757856 7.888462 9.665864 4.843251 6.870237 27 C 2.842627 6.515116 8.589683 4.844805 5.639273 28 C 4.895245 8.738317 10.580274 3.518583 7.969275 29 C 4.230823 7.516290 9.603116 3.519604 6.931642 30 C 5.091923 8.578090 10.557897 2.596063 8.003283 31 C 6.489617 9.704205 11.686799 1.164350 9.321744 32 H 3.335391 5.007077 6.147701 10.969635 2.149660 33 H 2.957929 2.747692 4.170653 9.466833 2.167434 34 H 4.075263 3.319155 3.931936 11.134908 2.198861 35 H 2.833047 5.338360 7.228896 9.375876 2.851617 36 H 4.089921 5.568707 7.053258 11.119649 2.787021 37 H 3.282586 6.432909 8.040890 10.195348 3.518847 38 H 3.801324 1.947136 4.085216 9.735297 1.947685 39 H 5.317706 3.599025 5.011921 11.585587 2.724558 40 H 7.604723 6.132476 5.880414 15.105307 4.740462 41 H 7.619031 5.367095 5.931095 14.054814 4.728656 42 H 6.418992 3.239036 2.154567 12.872234 4.037361 43 H 3.364248 7.402624 8.756316 7.762803 5.882143 44 H 7.112251 2.106055 2.154156 11.845754 5.001514 45 H 4.120757 8.301531 9.920937 5.643160 7.162970 46 H 2.462675 5.782395 7.942827 5.661710 4.860395 47 H 5.860905 9.682835 11.445802 3.501050 8.947063 48 H 4.858204 7.650217 9.798833 3.502963 7.255039 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545277 0.000000 14 C 1.539872 3.929933 3.092486 0.000000 15 C 1.512492 2.931363 3.900119 2.498863 0.000000 16 C 3.172697 3.119690 1.398411 3.837471 4.511110 17 C 3.593322 3.657460 1.400549 3.658445 4.951855 18 C 3.694516 4.480236 5.950372 4.304791 2.232299 19 C 4.456169 4.424593 2.458227 4.859830 5.851419 20 C 4.768889 4.825089 2.447648 4.712979 6.205053 21 C 4.944835 2.547153 3.672464 6.174613 5.472461 22 C 3.934287 4.638756 6.242205 4.770086 2.452464 23 C 5.093240 5.108611 2.803936 5.204382 6.558385 24 C 4.961558 5.591968 7.085299 5.364137 3.597618 25 C 5.687403 3.498113 4.296528 6.631040 6.185484 26 C 6.196922 6.730850 8.383475 6.644478 4.749359 27 C 5.242610 5.840009 7.099711 5.413400 4.136185 28 C 7.390584 7.856035 9.488039 7.724272 5.998895 29 C 6.607682 7.104842 8.370377 6.689968 5.524623 30 C 7.574717 8.026874 9.489843 7.751236 6.330706 31 C 8.951730 9.348259 10.790292 9.061101 7.743966 32 H 1.093170 2.830949 2.645476 2.154435 2.110768 33 H 2.803132 1.091826 3.480525 4.166676 2.591574 34 H 2.784943 1.089108 2.836167 4.261364 3.156431 35 H 2.175691 4.213938 3.563857 1.090633 2.762536 36 H 2.180685 4.266246 2.720833 1.092648 3.454061 37 H 2.170869 4.725007 4.033392 1.093271 2.722980 38 H 3.238850 2.426520 2.755105 3.806114 3.775413 39 H 3.787133 3.891319 2.134660 3.677839 4.985590 40 H 5.163067 5.107559 3.433475 5.631377 6.486647 41 H 5.653771 5.732038 3.432499 5.421966 7.064752 42 H 5.135830 2.885249 3.971673 6.450513 5.658973 43 H 4.968225 5.524524 7.246706 5.806101 3.512021 44 H 6.536660 4.482065 5.098834 7.350340 7.022422 45 H 6.384859 6.909137 8.651801 6.950497 4.881176 46 H 4.590372 5.244196 6.256806 4.653999 3.728595 47 H 8.329751 8.756527 10.470762 8.698836 6.895259 48 H 7.068121 7.532763 8.616795 7.017725 6.152804 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677966 6.870154 0.000000 19 C 1.387699 2.790991 8.039805 0.000000 20 C 2.762279 1.394877 8.205737 2.430363 0.000000 21 C 3.824669 4.349846 6.855403 4.591484 5.043045 22 C 6.701222 7.351367 1.374866 8.053101 8.615708 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850356 1.474339 9.307500 9.221426 25 C 4.971996 4.410589 7.279366 5.656798 5.155033 26 C 9.167888 9.211536 2.517488 10.536939 10.579186 27 C 8.153787 7.632923 2.490905 9.461277 9.008475 28 C 10.364840 10.207639 3.789930 11.727263 11.589192 29 C 9.476047 8.802723 3.773090 10.767141 10.168923 30 C 10.511093 10.032148 4.287210 11.839926 11.410745 31 C 11.858177 11.251404 5.718908 13.173084 12.621022 32 H 2.750475 3.871103 4.322418 3.982829 4.839310 33 H 4.150610 4.513113 3.650920 5.485965 5.770790 34 H 2.900062 4.132129 4.823935 4.176734 5.126414 35 H 4.571719 3.870867 4.128505 5.593719 5.021164 36 H 3.373489 3.036142 5.372131 4.159168 3.877714 37 H 4.551154 4.660705 4.313690 5.515867 5.606083 38 H 4.047305 2.925771 4.969530 5.108155 4.250591 39 H 3.356723 1.083086 6.671860 3.874033 2.149662 40 H 2.155551 3.873924 8.684753 1.082992 3.416323 41 H 3.846009 2.168203 8.978189 3.405497 1.083817 42 H 3.748995 4.831327 7.131286 4.441379 5.401912 43 H 7.622843 8.392989 2.219316 8.962907 9.643480 44 H 5.862596 4.970522 7.982515 6.447427 5.625531 45 H 9.291749 9.602748 2.749722 10.662274 10.943904 46 H 7.394432 6.676408 2.679860 8.657719 8.040741 47 H 11.294664 11.236337 4.664060 12.665491 12.616460 48 H 9.813434 8.882865 4.639856 11.050965 10.217134 21 22 23 24 25 21 C 0.000000 22 C 6.939873 0.000000 23 C 5.126487 8.897539 0.000000 24 C 7.829247 2.544865 9.850680 0.000000 25 C 2.098493 7.726479 5.711965 7.948404 0.000000 26 C 8.877211 3.035533 11.155168 1.407115 9.067935 27 C 7.977356 3.786963 9.813498 1.406565 7.738807 28 C 9.904031 4.421827 12.262286 2.431996 9.878284 29 C 9.103229 4.971238 11.050374 2.432367 8.668879 30 C 10.013360 5.234326 12.222440 2.813037 9.702599 31 C 11.233163 6.642328 13.495431 4.244750 10.769671 32 H 4.989167 4.227658 4.857712 5.705385 6.083886 33 H 3.206484 3.878615 6.150666 4.666775 3.883868 34 H 2.655749 4.670642 5.116851 6.078344 4.152482 35 H 6.452473 4.889329 5.753963 4.937972 6.579965 36 H 6.207437 5.794685 4.346026 6.429291 6.650974 37 H 7.053860 4.629773 5.959653 5.384813 7.646225 38 H 3.704293 5.724645 5.156100 5.649577 3.172739 39 H 4.723205 7.343030 3.376873 7.483346 4.339568 40 H 5.104219 8.546818 2.165152 10.016714 6.404856 41 H 5.822749 9.490291 2.146821 9.898803 5.619297 42 H 1.080736 7.009623 5.209691 8.222034 3.157344 43 H 7.687288 1.079842 9.870384 2.952234 8.541920 44 H 3.143247 8.543547 6.314237 8.509157 1.081153 45 H 9.040837 2.737799 11.398049 2.167582 9.458947 46 H 7.373350 4.053388 8.911936 2.150086 7.029085 47 H 10.757149 5.080140 13.251015 3.414197 10.791294 48 H 9.418659 5.912398 11.202709 3.414756 8.755769 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418573 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831149 6.159712 8.101350 7.541877 8.419835 33 H 5.751451 4.969845 6.850358 6.206448 7.053715 34 H 7.111148 6.530311 8.327094 7.835518 8.654856 35 H 6.278475 4.732854 7.223821 5.923411 7.078352 36 H 7.726442 6.404367 8.791225 7.649920 8.764955 37 H 6.548055 5.585568 7.652548 6.843482 7.788465 38 H 6.978012 5.294899 7.828813 6.367326 7.569207 39 H 8.874051 7.086672 9.762555 8.163987 9.453072 40 H 11.187051 10.279569 12.426380 11.612951 12.629385 41 H 11.281855 9.556429 12.219920 10.639986 11.934485 42 H 9.202233 8.531766 10.309931 9.714341 10.550356 43 H 2.925390 4.330672 4.264608 5.333171 5.312875 44 H 9.625793 8.149259 10.322756 8.955509 10.020560 45 H 1.084447 3.408720 2.132062 3.878705 3.394216 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822980 0.000000 33 H 8.371002 3.258472 0.000000 34 H 10.015318 2.626676 1.778357 0.000000 35 H 8.323589 3.063800 4.285344 4.772423 0.000000 36 H 10.048718 2.501088 4.735473 4.551944 1.775492 37 H 9.102872 2.479090 4.868258 4.902487 1.773788 38 H 8.734749 4.050846 2.617916 3.475171 3.509057 39 H 10.603459 4.332200 4.555524 4.593099 3.573700 40 H 13.989385 4.506353 6.160429 4.656748 6.460752 41 H 13.082485 5.818780 6.625669 6.125802 5.584104 42 H 11.816766 4.953042 3.588876 2.556543 6.884704 43 H 6.650395 5.160836 4.728045 5.461424 5.941636 44 H 10.988802 7.016916 4.780256 5.205038 7.180227 45 H 4.589535 6.864846 5.947510 7.128814 6.743561 46 H 4.604688 5.593549 4.493801 6.030754 3.873502 47 H 2.681454 8.978770 7.732675 9.162535 8.243662 48 H 2.681888 8.068777 6.699142 8.357994 6.136583 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013928 4.839656 0.000000 39 H 3.195154 4.736508 2.437530 0.000000 40 H 4.958319 6.157150 6.085676 4.956938 0.000000 41 H 4.548893 6.314825 4.798240 2.500073 4.304213 42 H 6.468418 7.229342 4.532607 5.381972 4.737893 43 H 6.825423 5.583467 6.725473 8.406028 9.388529 44 H 7.341773 8.396520 3.699605 4.735679 7.230586 45 H 8.036337 6.761517 7.502169 9.376749 11.223368 46 H 5.574400 4.970676 4.392919 6.073582 9.528902 47 H 9.776809 8.567557 8.855661 10.818044 13.326398 48 H 7.894949 7.254254 6.452413 8.137910 11.955069 41 42 43 44 45 41 H 0.000000 42 H 6.270888 0.000000 43 H 10.536962 7.685629 0.000000 44 H 5.904993 4.173174 9.360458 0.000000 45 H 11.717498 9.243582 2.261378 10.099043 0.000000 46 H 8.541906 7.991297 4.803785 7.415953 4.302299 47 H 13.269033 11.115790 4.711870 11.241909 2.453859 48 H 10.584804 10.119111 6.354713 8.923442 4.963199 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691316 0.0621620 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376229088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1650 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1351 327. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000551 -0.000002492 -0.000001901 2 9 0.000000285 -0.000002419 -0.000000434 3 9 -0.000000066 0.000000578 -0.000000091 4 8 -0.000000198 0.000001171 0.000000513 5 7 0.000000194 -0.000001258 0.000002729 6 7 -0.000000001 0.000000117 -0.000001108 7 7 -0.000000784 0.000000022 0.000003234 8 7 -0.000000298 -0.000001046 0.000004334 9 7 -0.000000426 0.000002906 -0.000000008 10 6 0.000000014 -0.000000062 0.000000319 11 6 0.000000184 -0.000000296 -0.000001419 12 6 0.000000125 -0.000001142 0.000001179 13 6 -0.000000009 0.000000119 -0.000000271 14 6 0.000000221 0.000000846 -0.000002591 15 6 0.000000489 -0.000001157 -0.000001681 16 6 0.000000050 -0.000001080 -0.000000378 17 6 -0.000000303 0.000001412 0.000000328 18 6 0.000000194 -0.000000859 -0.000001275 19 6 0.000000103 -0.000000919 -0.000000360 20 6 -0.000000280 0.000001568 0.000000380 21 6 -0.000000161 -0.000002033 0.000003251 22 6 0.000000555 -0.000002372 -0.000001695 23 6 0.000000098 0.000000458 -0.000000145 24 6 0.000000123 -0.000000021 -0.000001145 25 6 -0.000000622 0.000000317 0.000004889 26 6 0.000000433 -0.000000671 -0.000001259 27 6 -0.000000158 0.000001478 -0.000000748 28 6 0.000000076 0.000000028 -0.000000995 29 6 -0.000000247 0.000002161 -0.000000263 30 6 -0.000000087 0.000001499 -0.000000513 31 6 -0.000000260 0.000002286 -0.000000333 32 1 0.000000485 -0.000001309 -0.000001878 33 1 -0.000000003 -0.000001296 0.000001284 34 1 0.000000236 -0.000002347 0.000000770 35 1 0.000000032 0.000001828 -0.000002184 36 1 0.000000134 0.000001222 -0.000002566 37 1 0.000000351 0.000000582 -0.000003607 38 1 -0.000000371 0.000001297 0.000001617 39 1 -0.000000348 0.000002333 0.000000625 40 1 0.000000324 -0.000001851 -0.000000608 41 1 -0.000000430 0.000002634 0.000000525 42 1 -0.000000079 -0.000002978 0.000003250 43 1 0.000000663 -0.000003010 -0.000001944 44 1 -0.000000771 0.000000795 0.000005427 45 1 0.000000419 -0.000001827 -0.000001620 46 1 -0.000000181 0.000001942 -0.000000438 47 1 0.000000195 -0.000000470 -0.000001178 48 1 -0.000000451 0.000003315 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005427 RMS 0.000001480 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 0.000000075 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= 1.00D-11 DEPred=-1.86D-11 R=-5.39D-01 Trust test=-5.39D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-7.94119932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34496462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 0.00000 0.00000 2.75568 R9 2.54619 0.00000 0.00000 -0.00000 -0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 0.00000 0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R46 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R47 2.65804 -0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 -0.00000 0.00000 -0.00000 -0.00000 2.70555 A1 1.55745 0.00000 0.00000 0.00000 0.00000 1.55745 A2 1.87647 -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 0.000343 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.641080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761289 -1.785105 2.573022 2 9 0 -3.575953 -1.125942 1.748587 3 9 0 -7.051385 -1.125026 -1.411092 4 8 0 -0.882145 0.266423 -1.285299 5 7 0 -2.115583 2.064145 0.705484 6 7 0 1.549892 -1.023394 0.242615 7 7 0 -1.794333 2.768359 -0.416018 8 7 0 -3.442132 3.817360 0.726032 9 7 0 8.661441 1.011341 -1.651984 10 6 0 -1.571928 -0.220254 -0.149364 11 6 0 -0.893981 -1.579003 0.258544 12 6 0 -1.436423 0.809747 1.008310 13 6 0 -3.058003 -0.467624 -0.480731 14 6 0 -0.817073 -2.549950 -0.934164 15 6 0 0.478252 -1.405642 0.870553 16 6 0 -3.986884 -0.904008 0.469165 17 6 0 -3.548261 -0.266498 -1.777162 18 6 0 2.663827 -0.995036 1.065039 19 6 0 -5.327201 -1.132315 0.191432 20 6 0 -4.886030 -0.481852 -2.108335 21 6 0 -3.098627 2.706293 1.366335 22 6 0 2.423534 -1.376957 2.363751 23 6 0 -5.753535 -0.911339 -1.112618 24 6 0 3.958281 -0.571921 0.500205 25 6 0 -2.620961 3.804828 -0.356665 26 6 0 5.141473 -0.594495 1.261467 27 6 0 4.024905 -0.131177 -0.833861 28 6 0 6.350356 -0.188808 0.714228 29 6 0 5.229228 0.276448 -1.392246 30 6 0 6.403524 0.251218 -0.620688 31 6 0 7.648649 0.670302 -1.189754 32 1 0 -1.535276 -2.019415 1.026527 33 1 0 -0.376971 1.023141 1.163578 34 1 0 -1.864329 0.423993 1.932565 35 1 0 -0.165984 -2.147829 -1.711250 36 1 0 -1.809395 -2.719947 -1.358753 37 1 0 -0.415372 -3.512156 -0.605473 38 1 0 -1.066901 1.224709 -1.353733 39 1 0 -2.850952 0.060730 -2.538580 40 1 0 -6.007425 -1.468670 0.964111 41 1 0 -5.253113 -0.322724 -3.115603 42 1 0 -3.519725 2.338893 2.291367 43 1 0 3.112719 -1.438323 3.192796 44 1 0 -2.623593 4.572568 -1.117888 45 1 0 5.124537 -0.935585 2.290737 46 1 0 3.116975 -0.112052 -1.424268 47 1 0 7.255046 -0.211875 1.311653 48 1 0 5.267145 0.615239 -2.421795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463839 0.000000 3 F 8.794700 4.697041 0.000000 4 O 4.668650 4.289493 6.325462 0.000000 5 N 5.155659 3.660246 6.246027 2.952354 0.000000 6 N 2.575441 5.343478 8.759397 3.148485 4.814857 7 N 6.016611 4.798465 6.617040 2.801325 1.362676 8 N 7.243462 5.049729 6.482374 4.817482 2.198617 9 N 9.385264 12.879661 15.859224 9.579634 11.081980 10 C 3.912040 2.904928 5.695175 1.415275 2.498961 11 C 2.852930 3.101366 6.395890 2.406073 3.868409 12 C 3.743197 2.978673 6.412851 2.421378 1.458244 13 C 5.064402 2.381494 4.152692 2.433210 2.950444 14 C 3.921297 4.103215 6.412840 2.838924 5.066009 15 C 1.767061 4.157614 7.872743 3.048636 4.335279 16 C 5.267609 1.361998 3.602135 3.753326 3.516752 17 C 6.308921 3.629093 3.625322 2.762988 3.694319 18 C 2.553012 6.278473 10.026638 4.437261 5.686002 19 C 6.570223 2.343425 2.353921 4.888326 4.560274 20 C 7.450221 4.123955 2.364018 4.155526 4.698410 21 C 6.043816 3.880720 6.165825 4.230475 1.347388 22 C 1.724365 6.036164 10.202303 5.190740 5.932504 23 C 7.535937 3.602001 1.348764 5.014716 5.039216 24 C 3.998643 7.657028 11.188017 5.226908 6.624409 25 C 7.160311 5.445787 6.711478 4.050451 2.100845 26 C 4.724800 8.747184 12.493591 6.596300 7.748699 27 C 4.999352 8.088982 11.135759 4.943786 6.700344 28 C 6.102536 10.023958 13.601476 7.517607 8.760593 29 C 6.319480 9.453187 12.360338 6.112317 7.844908 30 C 6.795676 10.348913 13.548187 7.315936 8.810256 31 C 8.223335 11.741041 14.810915 8.540884 10.043653 32 H 2.778626 2.341799 6.096669 3.316048 4.137062 33 H 3.341918 3.897984 7.469361 2.612437 2.077573 34 H 3.490583 2.316420 6.362786 3.368110 2.063723 35 H 4.398454 4.964132 6.967422 2.554003 5.232806 36 H 4.789698 3.913712 5.479505 3.127874 5.219422 37 H 3.803955 4.607048 7.098175 3.867518 5.975321 38 H 5.274530 4.630906 6.429510 0.978330 2.458610 39 H 6.525632 4.507063 4.507870 2.342909 3.883090 40 H 6.964498 2.577775 2.617161 5.859939 5.262519 41 H 8.406667 5.207530 2.604387 4.775193 5.490168 42 H 5.950948 3.507543 6.178961 4.903520 2.135913 43 H 2.456339 6.849938 11.162569 6.238464 6.766767 44 H 8.093223 6.449550 7.221765 4.647963 3.142443 45 H 4.454133 8.719443 12.727627 7.093172 7.995670 46 H 4.932210 7.475979 10.218700 4.019393 6.054035 47 H 6.799630 10.878279 14.591818 8.554929 9.662111 48 H 7.142310 9.930971 12.481836 6.263151 8.147630 6 7 8 9 10 6 N 0.000000 7 N 5.098532 0.000000 8 N 6.970430 2.262724 0.000000 9 N 7.635691 10.674171 12.650106 0.000000 10 C 3.247221 3.008717 4.535009 10.416167 0.000000 11 C 2.506285 4.490570 5.986013 10.082959 1.572323 12 C 3.586750 2.448054 3.626056 10.444360 1.555466 13 C 4.697319 3.474570 4.468212 11.870321 1.542535 14 C 3.052491 5.432120 7.084477 10.150876 2.571615 15 C 1.299551 4.923636 6.532231 8.897729 2.578491 16 C 5.542695 4.367735 4.759627 12.967188 2.584978 17 C 5.535662 3.760230 4.791152 12.277025 2.560811 18 C 1.384932 6.019291 7.781826 6.883250 4.474001 19 C 6.878146 5.297680 5.323398 14.271494 3.879442 20 C 6.873233 4.794414 5.348056 13.637150 3.858662 21 C 6.064820 2.209483 1.327574 12.258968 3.632194 22 C 2.321093 6.534612 8.004316 7.793688 4.859776 23 C 7.428947 5.449835 5.575285 14.552633 4.346411 24 C 2.463842 6.714871 8.607142 5.409098 5.579321 25 C 6.408345 1.327067 1.358937 11.695043 4.164701 26 C 3.757854 7.888482 9.665890 4.843251 6.870244 27 C 2.842629 6.515016 8.589578 4.844805 5.639239 28 C 4.895243 8.738320 10.580281 3.518583 7.969277 29 C 4.230824 7.516186 9.603002 3.519604 6.931609 30 C 5.091923 8.578039 10.557839 2.596063 8.003267 31 C 6.489617 9.704145 11.686729 1.164350 9.321725 32 H 3.335392 5.007077 6.147709 10.969637 2.149661 33 H 2.957918 2.747694 4.170650 9.466806 2.167435 34 H 4.075263 3.319156 3.931936 11.134891 2.198859 35 H 2.833050 5.338356 7.228897 9.375889 2.851615 36 H 4.089924 5.568705 7.053264 11.119663 2.787019 37 H 3.282598 6.432907 8.040894 10.195378 3.518846 38 H 3.801302 1.947132 4.085215 9.735251 1.947684 39 H 5.317687 3.599023 5.011931 11.585547 2.724555 40 H 7.604727 6.132480 5.880435 15.105298 4.740464 41 H 7.619018 5.367095 5.931113 14.054775 4.728656 42 H 6.418986 3.239036 2.154567 12.872187 4.037365 43 H 3.364248 7.402626 8.756323 7.762799 5.882147 44 H 7.112225 2.106055 2.154155 11.845657 5.001518 45 H 4.120752 8.301595 9.921018 5.643160 7.162991 46 H 2.462680 5.782238 7.942666 5.661710 4.860340 47 H 5.860903 9.682866 11.445842 3.501049 8.947073 48 H 4.858206 7.650068 9.798668 3.502963 7.254993 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542574 2.545279 0.000000 14 C 1.539872 3.929933 3.092483 0.000000 15 C 1.512492 2.931366 3.900121 2.498863 0.000000 16 C 3.172701 3.119693 1.398411 3.837469 4.511119 17 C 3.593322 3.657460 1.400548 3.658440 4.951853 18 C 3.694515 4.480236 5.950370 4.304792 2.232299 19 C 4.456173 4.424596 2.458227 4.859827 5.851427 20 C 4.768890 4.825091 2.447648 4.712974 6.205053 21 C 4.944839 2.547153 3.672473 6.174616 5.472465 22 C 3.934288 4.638767 6.242212 4.770083 2.452465 23 C 5.093243 5.108613 2.803935 5.204378 6.558389 24 C 4.961558 5.591959 7.085291 5.364142 3.597617 25 C 5.687406 3.498114 4.296539 6.631043 6.185482 26 C 6.196919 6.730877 8.383481 6.644461 4.749358 27 C 5.242612 5.839952 7.099682 5.413434 4.136186 28 C 7.390582 7.856050 9.488039 7.724262 5.998894 29 C 6.607684 7.104786 8.370347 6.690001 5.524623 30 C 7.574717 8.026853 9.489827 7.751247 6.330706 31 C 8.951730 9.348234 10.790273 9.061115 7.743966 32 H 1.093170 2.830947 2.645482 2.154436 2.110768 33 H 2.803130 1.091826 3.480527 4.166677 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156441 35 H 2.175690 4.213939 3.563851 1.090633 2.762533 36 H 2.180685 4.266244 2.720827 1.092648 3.454061 37 H 2.170869 4.725007 4.033390 1.093271 2.722980 38 H 3.238848 2.426518 2.755106 3.806114 3.775406 39 H 3.787131 3.891317 2.134659 3.677834 4.985582 40 H 5.163072 5.107563 3.433475 5.631374 6.486658 41 H 5.653772 5.732039 3.432499 5.421961 7.064750 42 H 5.135836 2.885250 3.971682 6.450517 5.658982 43 H 4.968226 5.524536 7.246715 5.806099 3.512022 44 H 6.536662 4.482066 5.098845 7.350343 7.022417 45 H 6.384853 6.909197 8.651820 6.950460 4.881172 46 H 4.590377 5.244100 6.256760 4.654061 3.728597 47 H 8.329748 8.756561 10.470770 8.698815 6.895258 48 H 7.068124 7.532681 8.616752 7.017775 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677972 6.870146 0.000000 19 C 1.387699 2.790991 8.039811 0.000000 20 C 2.762279 1.394877 8.205730 2.430363 0.000000 21 C 3.824682 4.349854 6.855399 4.591499 5.043056 22 C 6.701238 7.351367 1.374866 8.053118 8.615712 23 C 2.371317 2.391792 8.694893 1.389654 1.388696 24 C 7.952163 7.850341 1.474339 9.307500 9.221412 25 C 4.972010 4.410600 7.279349 5.656813 5.155048 26 C 9.167903 9.211531 2.517488 10.536952 10.579181 27 C 8.153767 7.632887 2.490905 9.461257 9.008442 28 C 10.364850 10.207628 3.789930 11.727270 11.589181 29 C 9.476025 8.802685 3.773090 10.767119 10.168887 30 C 10.511086 10.032122 4.287209 11.839917 11.410720 31 C 11.858166 11.251375 5.718907 13.173071 12.620992 32 H 2.750485 3.871110 4.322418 3.982841 4.839319 33 H 4.150613 4.513114 3.650918 5.485968 5.770792 34 H 2.900063 4.132127 4.823945 4.176736 5.126413 35 H 4.571715 3.870858 4.128504 5.593713 5.021154 36 H 3.373482 3.036137 5.372132 4.159160 3.877709 37 H 4.551152 4.660702 4.313695 5.515865 5.606079 38 H 4.047307 2.925771 4.969513 5.108156 4.250591 39 H 3.356723 1.083086 6.671843 3.874033 2.149663 40 H 2.155551 3.873924 8.684764 1.082992 3.416323 41 H 3.846009 2.168204 8.978179 3.405497 1.083817 42 H 3.749009 4.831336 7.131289 4.441395 5.401924 43 H 7.622862 8.392991 2.219315 8.962928 9.643486 44 H 5.862609 4.970535 7.982493 6.447442 5.625546 45 H 9.291777 9.602754 2.749721 10.662299 10.943910 46 H 7.394397 6.676358 2.679861 8.657687 8.040696 47 H 11.294681 11.236333 4.664059 12.665506 12.616455 48 H 9.813400 8.882814 4.639856 11.050931 10.217086 21 22 23 24 25 21 C 0.000000 22 C 6.939887 0.000000 23 C 5.126501 8.897549 0.000000 24 C 7.829228 2.544865 9.850673 0.000000 25 C 2.098493 7.726480 5.711980 7.948370 0.000000 26 C 8.877243 3.035534 11.155172 1.407115 9.067954 27 C 7.977268 3.786962 9.813472 1.406565 7.738694 28 C 9.904046 4.421828 12.262283 2.431996 9.878283 29 C 9.103136 4.971236 11.050344 2.432367 8.668758 30 C 10.013317 5.234325 12.222422 2.813036 9.702535 31 C 11.233112 6.642326 13.495409 4.244749 10.769596 32 H 4.989173 4.227659 4.857723 5.705386 6.083892 33 H 3.206481 3.878622 6.150668 4.666765 3.883867 34 H 2.655749 4.670665 5.116852 6.078346 4.152483 35 H 6.452474 4.889323 5.753954 4.937974 6.579965 36 H 6.207440 5.794683 4.346019 6.429295 6.650979 37 H 7.053864 4.629768 5.959650 5.384825 7.646227 38 H 3.704291 5.724638 5.156100 5.649550 3.172738 39 H 4.723209 7.343023 3.376873 7.483322 4.339576 40 H 5.104235 8.546840 2.165152 10.016719 6.404871 41 H 5.822759 9.490291 2.146820 9.898785 5.619310 42 H 1.080737 7.009643 5.209706 8.222023 3.157343 43 H 7.687303 1.079842 9.870398 2.952232 8.541920 44 H 3.143247 8.543544 6.314254 8.509116 1.081153 45 H 9.040919 2.737802 11.398063 2.167582 9.459017 46 H 7.373211 4.053385 8.911898 2.150086 7.028914 47 H 10.757194 5.080141 13.251019 3.414197 10.791325 48 H 9.418523 5.912395 11.202668 3.414756 8.755596 26 27 28 29 30 26 C 0.000000 27 C 2.419047 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831147 6.159716 8.101349 7.541881 8.419836 33 H 5.751482 4.969781 6.850377 6.206388 7.053693 34 H 7.111185 6.530268 8.327120 7.835477 8.654846 35 H 6.278455 4.732890 7.223808 5.923445 7.078361 36 H 7.726427 6.404397 8.791215 7.649949 8.764965 37 H 6.548033 5.585628 7.652537 6.843540 7.788489 38 H 6.978014 5.294826 7.828805 6.367254 7.569167 39 H 8.874036 7.086628 9.762535 8.163940 9.453037 40 H 11.187070 10.279554 12.426393 11.612934 12.629381 41 H 11.281844 9.556393 12.219903 10.639945 11.934454 42 H 9.202272 8.531690 10.309953 9.714261 10.550323 43 H 2.925392 4.330667 4.264608 5.333166 5.312872 44 H 9.625805 8.149136 10.322747 8.955374 10.020485 45 H 1.084447 3.408720 2.132063 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147923 3.402809 47 H 2.148513 3.878602 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822982 0.000000 33 H 8.370976 3.258466 0.000000 34 H 10.015304 2.626675 1.778357 0.000000 35 H 8.323600 3.063800 4.285347 4.772424 0.000000 36 H 10.048729 2.501089 4.735473 4.551939 1.775492 37 H 9.102899 2.479090 4.868258 4.902487 1.773788 38 H 8.734705 4.050845 2.617917 3.475168 3.509057 39 H 10.603421 4.332203 4.555523 4.593095 3.573689 40 H 13.989379 4.506366 6.160432 4.656750 6.460746 41 H 13.082449 5.818789 6.625670 6.125801 5.584093 42 H 11.816725 4.953050 3.588874 2.556544 6.884707 43 H 6.650391 5.160838 4.728051 5.461448 5.941629 44 H 10.988713 7.016921 4.780255 5.205039 7.180227 45 H 4.589535 6.864840 5.947577 7.128884 6.743519 46 H 4.604688 5.593556 4.493692 6.030677 3.873573 47 H 2.681454 8.978767 7.732714 9.162579 8.243637 48 H 2.681887 8.068783 6.699054 8.357928 6.136637 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013930 4.839656 0.000000 39 H 3.195152 4.736503 2.437528 0.000000 40 H 4.958311 6.157150 6.085677 4.956938 0.000000 41 H 4.548889 6.314821 4.798240 2.500074 4.304213 42 H 6.468421 7.229348 4.532605 5.381977 4.737911 43 H 6.825421 5.583463 6.725466 8.406021 9.388556 44 H 7.341779 8.396522 3.699605 4.735688 7.230602 45 H 8.036302 6.761460 7.502195 9.376746 11.223399 46 H 5.574454 4.970775 4.392803 6.073524 9.528874 47 H 9.776788 8.567528 8.855668 10.818031 13.326419 48 H 7.894995 7.254337 6.452314 8.137851 11.955040 41 42 43 44 45 41 H 0.000000 42 H 6.270899 0.000000 43 H 10.536964 7.685652 0.000000 44 H 5.905008 4.173174 9.360454 0.000000 45 H 11.717496 9.243672 2.261386 10.099109 0.000000 46 H 8.541860 7.991174 4.803779 7.415771 4.302299 47 H 13.269021 11.115842 4.711872 11.241934 2.453860 48 H 10.584752 10.118990 6.354707 8.923250 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479364 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691301 0.0621623 0.0589692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8377638114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= 0.000000 0.000003 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1637 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3320 2889. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000650 -0.000002904 -0.000001971 2 9 0.000000522 -0.000002306 -0.000000801 3 9 -0.000000058 0.000000561 -0.000000115 4 8 -0.000000261 0.000001360 0.000000515 5 7 -0.000000617 -0.000000804 0.000002467 6 7 0.000000352 -0.000000300 -0.000001368 7 7 -0.000000023 0.000000392 0.000003468 8 7 -0.000000556 -0.000001480 0.000005125 9 7 -0.000000314 0.000002921 -0.000000107 10 6 -0.000000026 -0.000000061 -0.000000192 11 6 0.000000301 -0.000000549 -0.000001531 12 6 -0.000000097 -0.000001461 0.000001173 13 6 -0.000000026 0.000000071 0.000000409 14 6 0.000000157 0.000000927 -0.000002445 15 6 0.000000063 -0.000000560 -0.000001227 16 6 0.000000328 -0.000001007 -0.000000214 17 6 -0.000000144 0.000001448 0.000000309 18 6 0.000000367 -0.000000737 -0.000001429 19 6 0.000000243 -0.000000932 -0.000000354 20 6 -0.000000211 0.000001652 0.000000163 21 6 -0.000000190 -0.000001726 0.000003696 22 6 0.000000461 -0.000002075 -0.000001768 23 6 -0.000000225 0.000000375 0.000000045 24 6 0.000000148 -0.000000037 -0.000001006 25 6 -0.000000498 -0.000000345 0.000004196 26 6 0.000000043 -0.000000711 -0.000001290 27 6 -0.000000051 0.000001348 -0.000000474 28 6 0.000000172 0.000000108 -0.000001066 29 6 -0.000000222 0.000002197 -0.000000439 30 6 -0.000000168 0.000001511 -0.000000585 31 6 -0.000000334 0.000002253 -0.000000176 32 1 0.000000303 -0.000001335 -0.000001822 33 1 0.000000046 -0.000001341 0.000001217 34 1 0.000000175 -0.000002330 0.000000887 35 1 0.000000027 0.000001778 -0.000002190 36 1 0.000000180 0.000001190 -0.000002570 37 1 0.000000389 0.000000582 -0.000003633 38 1 -0.000000358 0.000001310 0.000001509 39 1 -0.000000426 0.000002345 0.000000511 40 1 0.000000320 -0.000001842 -0.000000636 41 1 -0.000000392 0.000002651 0.000000480 42 1 0.000000106 -0.000002908 0.000002972 43 1 0.000000605 -0.000003070 -0.000001830 44 1 -0.000000783 0.000000893 0.000005357 45 1 0.000000464 -0.000001769 -0.000001658 46 1 -0.000000224 0.000001919 -0.000000498 47 1 0.000000209 -0.000000459 -0.000001150 48 1 -0.000000428 0.000003257 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005357 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000090 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= 5.46D-12 DEPred=-2.64D-11 R=-2.07D-01 Trust test=-2.07D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.13470216D-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: 0.46865 0.53135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 -0.00000 -0.00000 -0.00000 -0.00000 3.33926 R2 3.25858 -0.00000 -0.00000 -0.00000 -0.00000 3.25858 R3 2.57380 -0.00000 -0.00000 -0.00000 -0.00000 2.57380 R4 2.54879 -0.00000 -0.00000 -0.00000 -0.00000 2.54879 R5 2.67448 0.00000 -0.00000 0.00000 -0.00000 2.67448 R6 1.84878 0.00000 -0.00000 0.00000 -0.00000 1.84878 R7 2.57508 -0.00000 -0.00000 -0.00000 -0.00000 2.57508 R8 2.75568 0.00000 -0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 -0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45579 0.00000 0.00000 0.00000 0.00000 2.45580 R11 2.61714 0.00000 0.00000 0.00000 0.00000 2.61714 R12 2.50779 -0.00000 -0.00000 -0.00000 -0.00000 2.50779 R13 2.50875 -0.00000 -0.00000 -0.00000 -0.00000 2.50875 R14 2.56802 0.00000 0.00000 0.00000 0.00000 2.56802 R15 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 R16 2.97126 0.00000 0.00000 0.00000 0.00000 2.97126 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90994 -0.00000 -0.00000 -0.00000 -0.00000 2.90994 R20 2.85820 -0.00000 -0.00000 -0.00000 -0.00000 2.85820 R21 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R22 2.06325 0.00000 0.00000 -0.00000 0.00000 2.06325 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R25 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R26 2.06100 -0.00000 -0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R28 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R29 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R30 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R31 2.04674 0.00000 0.00000 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D97 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D100 3.13825 -0.00000 -0.00000 -0.00000 -0.00000 3.13825 D101 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D102 0.00816 -0.00000 -0.00001 -0.00000 -0.00001 0.00816 D103 0.00268 0.00000 -0.00000 0.00000 -0.00000 0.00267 D104 -3.13408 -0.00000 -0.00000 0.00000 -0.00000 -3.13408 D105 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D107 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00205 D108 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D109 -0.00152 -0.00000 0.00000 -0.00000 0.00000 -0.00152 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13531 -0.00000 0.00000 -0.00000 0.00000 3.13532 D112 -0.00392 0.00000 0.00000 -0.00000 0.00000 -0.00392 D113 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D114 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D121 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.510976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785100 2.573013 2 9 0 -3.575942 -1.125950 1.748583 3 9 0 -7.051387 -1.125028 -1.411082 4 8 0 -0.882150 0.266438 -1.285303 5 7 0 -2.115590 2.064144 0.705495 6 7 0 1.549896 -1.023392 0.242608 7 7 0 -1.794345 2.768367 -0.416004 8 7 0 -3.442152 3.817349 0.726052 9 7 0 8.661457 1.011309 -1.651981 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893978 -1.578997 0.258530 12 6 0 -1.436424 0.809748 1.008311 13 6 0 -3.058003 -0.467619 -0.480733 14 6 0 -0.817066 -2.549937 -0.934183 15 6 0 0.478253 -1.405636 0.870544 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548266 -0.266488 -1.777161 18 6 0 2.663828 -0.995032 1.065035 19 6 0 -5.327197 -1.132321 0.191435 20 6 0 -4.886037 -0.481844 -2.108331 21 6 0 -3.098637 2.706283 1.366350 22 6 0 2.423530 -1.376951 2.363747 23 6 0 -5.753536 -0.911339 -1.112612 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620983 3.804829 -0.356646 26 6 0 5.141466 -0.594452 1.261484 27 6 0 4.024922 -0.131226 -0.833877 28 6 0 6.350352 -0.188773 0.714245 29 6 0 5.229249 0.276390 -1.392262 30 6 0 6.403534 0.251203 -0.620687 31 6 0 7.648663 0.670278 -1.189751 32 1 0 -1.535274 -2.019415 1.026510 33 1 0 -0.376972 1.023145 1.163576 34 1 0 -1.864325 0.423987 1.932566 35 1 0 -0.165979 -2.147809 -1.711266 36 1 0 -1.809388 -2.719934 -1.358774 37 1 0 -0.415363 -3.512143 -0.605498 38 1 0 -1.066909 1.224724 -1.353732 39 1 0 -2.850962 0.060746 -2.538580 40 1 0 -6.007417 -1.468682 0.964115 41 1 0 -5.253123 -0.322712 -3.115596 42 1 0 -3.519731 2.338875 2.291381 43 1 0 3.112713 -1.438320 3.192794 44 1 0 -2.623621 4.572573 -1.117865 45 1 0 5.124520 -0.935499 2.290768 46 1 0 3.117000 -0.112134 -1.424297 47 1 0 7.255034 -0.211806 1.311684 48 1 0 5.267176 0.615142 -2.421823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668650 4.289490 6.325464 0.000000 5 N 5.155650 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814866 7 N 6.016605 4.798461 6.617038 2.801326 1.362676 8 N 7.243452 5.049721 6.482362 4.817482 2.198617 9 N 9.385264 12.879660 15.859238 9.579651 11.082007 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743188 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043804 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190743 5.932499 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624420 25 C 7.160304 5.445780 6.711469 4.050451 2.100844 26 C 4.724800 8.747169 12.493590 6.596302 7.748685 27 C 4.999352 8.088987 11.135773 4.943812 6.700389 28 C 6.102536 10.023945 13.601478 7.517612 8.760587 29 C 6.319481 9.453193 12.360353 6.112342 7.844954 30 C 6.795676 10.348910 13.548197 7.315951 8.810278 31 C 8.223335 11.741039 14.810928 8.540900 10.043677 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341913 3.897981 7.469360 2.612435 2.077573 34 H 3.490569 2.316417 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219422 37 H 3.803960 4.607047 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950932 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162561 6.238468 6.766762 44 H 8.093218 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719420 12.727620 7.093166 7.995632 46 H 4.932211 7.475993 10.218719 4.019432 6.054106 47 H 6.799630 10.878262 14.591816 8.554929 9.662091 48 H 7.142310 9.930983 12.481858 6.263184 8.147696 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674207 12.650148 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444375 1.555467 13 C 4.697323 3.474568 4.468205 11.870333 1.542534 14 C 3.052488 5.432121 7.084475 10.150867 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019299 7.781832 6.883250 4.474004 19 C 6.878146 5.297678 5.323386 14.271502 3.879441 20 C 6.873239 4.794413 5.348045 13.637167 3.858662 21 C 6.064827 2.209483 1.327574 12.258999 3.632192 22 C 2.321093 6.534611 8.004313 7.793689 4.859775 23 C 7.428950 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714887 8.607158 5.409099 5.579326 25 C 6.408358 1.327067 1.358938 11.695088 4.164699 26 C 3.757855 7.888472 9.665877 4.843251 6.870241 27 C 2.842628 6.515070 8.589635 4.844805 5.639257 28 C 4.895244 8.738320 10.580278 3.518583 7.969276 29 C 4.230824 7.516242 9.603064 3.519604 6.931627 30 C 5.091923 8.578067 10.557871 2.596063 8.003276 31 C 6.489617 9.704178 11.686768 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957924 2.747693 4.170651 9.466821 2.167435 34 H 4.075263 3.319155 3.931936 11.134900 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089922 5.568706 7.053261 11.119656 2.787020 37 H 3.282591 6.432908 8.040892 10.195362 3.518846 38 H 3.801314 1.947134 4.085216 9.735276 1.947685 39 H 5.317697 3.599024 5.011925 11.585569 2.724557 40 H 7.604724 6.132478 5.880424 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054797 4.728656 42 H 6.418990 3.239036 2.154567 12.872213 4.037363 43 H 3.364248 7.402625 8.756320 7.762801 5.882145 44 H 7.112239 2.106055 2.154156 11.845711 5.001516 45 H 4.120755 8.301562 9.920976 5.643160 7.162980 46 H 2.462677 5.782322 7.942752 5.661710 4.860369 47 H 5.860904 9.682851 11.445822 3.501049 8.947068 48 H 4.858205 7.650148 9.798757 3.502963 7.255017 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591964 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730863 8.383478 6.644470 4.749359 27 C 5.242611 5.839982 7.099698 5.413416 4.136186 28 C 7.390583 7.856043 9.488039 7.724267 5.998895 29 C 6.607683 7.104816 8.370363 6.689984 5.524623 30 C 7.574717 8.026865 9.489836 7.751241 6.330706 31 C 8.951730 9.348248 10.790284 9.061107 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384856 6.909165 8.651810 6.950479 4.881174 46 H 4.590375 5.244151 6.256785 4.654028 3.728596 47 H 8.329750 8.756543 10.470766 8.698826 6.895259 48 H 7.068122 7.532725 8.616775 7.017749 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855401 4.591490 5.043050 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279359 5.656805 5.155040 26 C 9.167895 9.211534 2.517488 10.536945 10.579184 27 C 8.153777 7.632907 2.490905 9.461268 9.008460 28 C 10.364845 10.207634 3.789930 11.727266 11.589187 29 C 9.476037 8.802706 3.773090 10.767131 10.168907 30 C 10.511089 10.032137 4.287209 11.839921 11.410734 31 C 11.858172 11.251391 5.718907 13.173078 12.621009 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982506 6.447434 5.625538 45 H 9.291762 9.602751 2.749722 10.662285 10.943907 46 H 7.394415 6.676385 2.679860 8.657704 8.040720 47 H 11.294672 11.236336 4.664059 12.665498 12.616458 48 H 9.813418 8.882842 4.639856 11.050949 10.217112 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829238 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711971 7.948389 0.000000 26 C 8.877226 3.035533 11.155170 1.407115 9.067945 27 C 7.977315 3.786963 9.813486 1.406565 7.738755 28 C 9.904039 4.421827 12.262285 2.431996 9.878285 29 C 9.103186 4.971237 11.050360 2.432367 8.668824 30 C 10.013341 5.234325 12.222432 2.813037 9.702571 31 C 11.233140 6.642327 13.495421 4.244750 10.769637 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666770 3.883867 34 H 2.655749 4.670653 5.116851 6.078345 4.152483 35 H 6.452474 4.889326 5.753959 4.937972 6.579965 36 H 6.207438 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384819 7.646226 38 H 3.704292 5.724642 5.156100 5.649565 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339571 40 H 5.104226 8.546827 2.165152 10.016716 6.404862 41 H 5.822753 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209697 8.222029 3.157343 43 H 7.687295 1.079842 9.870390 2.952233 8.541921 44 H 3.143247 8.543547 6.314244 8.509139 1.081153 45 H 9.040876 2.737800 11.398056 2.167582 9.458981 46 H 7.373285 4.053387 8.911918 2.150086 7.029006 47 H 10.757171 5.080140 13.251017 3.414197 10.791310 48 H 9.418596 5.912397 11.202690 3.414756 8.755690 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751466 4.969815 6.850367 6.206420 7.053705 34 H 7.111166 6.530291 8.327106 7.835499 8.654851 35 H 6.278466 4.732871 7.223815 5.923427 7.078356 36 H 7.726435 6.404381 8.791220 7.649934 8.764960 37 H 6.548044 5.585596 7.652543 6.843509 7.788476 38 H 6.978014 5.294865 7.828810 6.367293 7.569189 39 H 8.874045 7.086652 9.762546 8.163966 9.453057 40 H 11.187060 10.279562 12.426386 11.612943 12.629383 41 H 11.281850 9.556413 12.219913 10.639968 11.934471 42 H 9.202251 8.531731 10.309942 9.714304 10.550342 43 H 2.925391 4.330670 4.264608 5.333169 5.312874 44 H 9.625800 8.149203 10.322753 8.955447 10.020527 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258469 0.000000 34 H 10.015311 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285346 4.772423 0.000000 36 H 10.048723 2.501088 4.735473 4.551942 1.775492 37 H 9.102884 2.479090 4.868258 4.902487 1.773788 38 H 8.734729 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332202 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160430 4.656748 6.460749 41 H 13.082469 5.818784 6.625669 6.125802 5.584099 42 H 11.816747 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728048 5.461435 5.941633 44 H 10.988762 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864843 5.947542 7.128847 6.743541 46 H 4.604688 5.593553 4.493750 6.030718 3.873535 47 H 2.681454 8.978768 7.732693 9.162556 8.243650 48 H 2.681888 8.068780 6.699101 8.357963 6.136608 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437530 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583465 6.725470 8.406025 9.388541 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036320 6.761490 7.502182 9.376748 11.223382 46 H 5.574425 4.970723 4.392865 6.073556 9.528889 47 H 9.776799 8.567543 8.855665 10.818039 13.326408 48 H 7.894971 7.254293 6.452367 8.137883 11.955055 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.904999 4.173174 9.360457 0.000000 45 H 11.717497 9.243625 2.261382 10.099075 0.000000 46 H 8.541885 7.991240 4.803782 7.415869 4.302299 47 H 13.269028 11.115815 4.711871 11.241922 2.453859 48 H 10.584780 10.119055 6.354710 8.923353 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8376982676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3948.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3146 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2875 878. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -1795.44131820 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 0.000000610 -0.000002683 -0.000001921 2 9 0.000000403 -0.000002385 -0.000000512 3 9 -0.000000045 0.000000573 -0.000000095 4 8 -0.000000242 0.000001244 0.000000525 5 7 -0.000000065 -0.000001134 0.000002553 6 7 0.000000143 -0.000000063 -0.000001216 7 7 -0.000000502 0.000000178 0.000003428 8 7 -0.000000387 -0.000001147 0.000004568 9 7 -0.000000409 0.000002905 -0.000000038 10 6 0.000000003 -0.000000057 0.000000118 11 6 0.000000230 -0.000000387 -0.000001469 12 6 0.000000010 -0.000001251 0.000001161 13 6 0.000000019 0.000000105 0.000000007 14 6 0.000000194 0.000000887 -0.000002520 15 6 0.000000315 -0.000000889 -0.000001511 16 6 0.000000136 -0.000001032 -0.000000406 17 6 -0.000000255 0.000001420 0.000000322 18 6 0.000000247 -0.000000831 -0.000001321 19 6 0.000000138 -0.000000928 -0.000000368 20 6 -0.000000250 0.000001598 0.000000312 21 6 -0.000000148 -0.000001920 0.000003443 22 6 0.000000521 -0.000002227 -0.000001735 23 6 -0.000000028 0.000000429 -0.000000073 24 6 0.000000119 -0.000000027 -0.000001100 25 6 -0.000000618 0.000000045 0.000004619 26 6 0.000000276 -0.000000692 -0.000001270 27 6 -0.000000131 0.000001421 -0.000000622 28 6 0.000000124 0.000000045 -0.000000987 29 6 -0.000000293 0.000002181 -0.000000366 30 6 -0.000000147 0.000001488 -0.000000505 31 6 -0.000000177 0.000002310 -0.000000319 32 1 0.000000409 -0.000001326 -0.000001855 33 1 0.000000009 -0.000001319 0.000001256 34 1 0.000000215 -0.000002336 0.000000824 35 1 0.000000032 0.000001805 -0.000002191 36 1 0.000000152 0.000001207 -0.000002570 37 1 0.000000371 0.000000575 -0.000003619 38 1 -0.000000366 0.000001297 0.000001565 39 1 -0.000000383 0.000002336 0.000000578 40 1 0.000000324 -0.000001845 -0.000000618 41 1 -0.000000409 0.000002640 0.000000511 42 1 -0.000000018 -0.000002965 0.000003175 43 1 0.000000629 -0.000003034 -0.000001900 44 1 -0.000000774 0.000000827 0.000005407 45 1 0.000000441 -0.000001812 -0.000001637 46 1 -0.000000194 0.000001941 -0.000000458 47 1 0.000000204 -0.000000473 -0.000001173 48 1 -0.000000435 0.000003305 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005407 RMS 0.000001477 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 0.000000022 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= 1.68D-11 DEPred=-2.51D-11 R=-6.70D-01 Trust test=-6.70D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00240 0.00337 0.00380 0.00534 Eigenvalues --- 0.00735 0.00973 0.01330 0.01463 0.01505 Eigenvalues --- 0.01745 0.01798 0.01901 0.02004 0.02019 Eigenvalues --- 0.02081 0.02089 0.02115 0.02122 0.02130 Eigenvalues --- 0.02144 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02217 0.02229 0.02235 0.02274 0.02400 Eigenvalues --- 0.02448 0.02564 0.02965 0.03769 0.04492 Eigenvalues --- 0.04793 0.04922 0.05378 0.05515 0.05622 Eigenvalues --- 0.05634 0.05838 0.05978 0.06592 0.07234 Eigenvalues --- 0.07977 0.08273 0.08348 0.09421 0.12644 Eigenvalues --- 0.13809 0.15028 0.15504 0.15975 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16017 0.16035 Eigenvalues --- 0.16071 0.16086 0.16115 0.16267 0.17085 Eigenvalues --- 0.18101 0.18826 0.19616 0.20327 0.21991 Eigenvalues --- 0.22427 0.22739 0.23108 0.23887 0.24060 Eigenvalues --- 0.24097 0.24408 0.24923 0.24955 0.25064 Eigenvalues --- 0.25177 0.25487 0.25767 0.25927 0.26284 Eigenvalues --- 0.26666 0.28507 0.28692 0.29410 0.30616 Eigenvalues --- 0.31556 0.31843 0.33020 0.34431 0.34511 Eigenvalues --- 0.34582 0.34714 0.34737 0.34852 0.35058 Eigenvalues --- 0.35249 0.35437 0.35486 0.35510 0.35537 Eigenvalues --- 0.35626 0.35675 0.35702 0.36045 0.36093 Eigenvalues --- 0.36236 0.40922 0.41427 0.41638 0.41902 Eigenvalues --- 0.41953 0.42856 0.44217 0.44774 0.45347 Eigenvalues --- 0.45722 0.46149 0.46496 0.46851 0.47164 Eigenvalues --- 0.47239 0.48188 0.49397 0.49526 0.51096 Eigenvalues --- 0.51456 0.52950 0.53764 0.55015 0.59477 Eigenvalues --- 0.62062 0.64079 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-7.87469527D-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= 1.34496461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33926 0.00000 0.00000 0.00000 0.00000 3.33926 R2 3.25858 -0.00000 0.00000 0.00000 0.00000 3.25858 R3 2.57380 0.00000 0.00000 0.00000 0.00000 2.57380 R4 2.54879 -0.00000 0.00000 0.00000 0.00000 2.54879 R5 2.67448 -0.00000 0.00000 0.00000 0.00000 2.67448 R6 1.84878 -0.00000 0.00000 0.00000 0.00000 1.84878 R7 2.57508 -0.00000 0.00000 0.00000 0.00000 2.57508 R8 2.75568 -0.00000 0.00000 -0.00000 -0.00000 2.75568 R9 2.54619 0.00000 0.00000 0.00000 0.00000 2.54619 R10 2.45580 -0.00000 0.00000 -0.00000 -0.00000 2.45579 R11 2.61714 -0.00000 0.00000 -0.00000 -0.00000 2.61714 R12 2.50779 0.00000 0.00000 0.00000 0.00000 2.50779 R13 2.50875 0.00000 0.00000 0.00000 0.00000 2.50875 R14 2.56802 -0.00000 0.00000 -0.00000 -0.00000 2.56802 R15 2.20030 -0.00000 0.00000 -0.00000 -0.00000 2.20030 R16 2.97126 -0.00000 0.00000 -0.00000 -0.00000 2.97126 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90994 0.00000 0.00000 0.00000 0.00000 2.90994 R20 2.85820 -0.00000 0.00000 0.00000 0.00000 2.85820 R21 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R22 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R23 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R24 2.64261 0.00000 0.00000 0.00000 0.00000 2.64261 R25 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R26 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R27 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06598 0.00000 0.00000 -0.00000 -0.00000 2.06598 R29 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R30 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R31 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R32 2.59812 -0.00000 0.00000 -0.00000 -0.00000 2.59812 R33 2.78610 0.00000 0.00000 -0.00000 -0.00000 2.78610 R34 2.62606 -0.00000 0.00000 -0.00000 -0.00000 2.62606 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62425 -0.00000 0.00000 -0.00000 -0.00000 2.62425 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65906 0.00000 0.00000 0.00000 0.00000 2.65906 R41 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R42 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R43 2.62220 0.00000 0.00000 -0.00000 -0.00000 2.62220 R44 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R45 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R46 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R47 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R48 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R49 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R50 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R51 2.70555 0.00000 0.00000 0.00000 0.00000 2.70555 A1 1.55745 -0.00000 0.00000 -0.00000 -0.00000 1.55745 A2 1.87647 0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A4 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90643 A5 2.27564 0.00000 0.00000 0.00000 0.00000 2.27564 A6 1.96313 0.00000 0.00000 -0.00000 -0.00000 1.96313 A7 1.79258 0.00000 0.00000 0.00000 0.00000 1.79258 A8 1.79281 -0.00000 0.00000 0.00000 0.00000 1.79281 A9 1.87051 -0.00000 0.00000 -0.00000 -0.00000 1.87051 A10 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A11 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A12 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A13 1.90979 -0.00000 0.00000 0.00000 0.00000 1.90979 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A16 1.97917 0.00000 0.00000 0.00000 0.00000 1.97917 A17 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A20 1.86936 -0.00000 0.00000 0.00000 0.00000 1.86936 A21 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95464 A22 1.88950 0.00000 0.00000 -0.00000 -0.00000 1.88950 A23 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94211 0.00000 0.00000 -0.00000 -0.00000 1.94211 A26 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A28 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A29 2.02759 -0.00000 0.00000 -0.00000 -0.00000 2.02759 A30 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A31 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A32 1.91817 0.00000 0.00000 -0.00000 -0.00000 1.91817 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A35 1.88977 -0.00000 0.00000 0.00000 0.00000 1.88977 A36 1.97862 -0.00000 0.00000 0.00000 0.00000 1.97862 A37 2.10662 0.00000 0.00000 0.00000 0.00000 2.10662 A38 2.19734 -0.00000 0.00000 -0.00000 -0.00000 2.19734 A39 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A40 2.04048 -0.00000 0.00000 -0.00000 -0.00000 2.04048 A41 2.16151 0.00000 0.00000 -0.00000 -0.00000 2.16151 A42 2.13331 0.00000 0.00000 0.00000 0.00000 2.13331 A43 2.05869 -0.00000 0.00000 -0.00000 -0.00000 2.05869 A44 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A45 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839 A46 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A47 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A50 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A51 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 A52 2.12094 -0.00000 0.00000 0.00000 0.00000 2.12094 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92953 -0.00000 0.00000 0.00000 0.00000 1.92953 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14369 A56 2.20995 -0.00000 0.00000 -0.00000 -0.00000 2.20995 A57 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A58 2.10436 0.00000 0.00000 0.00000 0.00000 2.10437 A59 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A61 2.08453 0.00000 0.00000 -0.00000 -0.00000 2.08453 A62 2.12984 0.00000 0.00000 0.00000 0.00000 2.12984 A63 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A66 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15669 0.00000 0.00000 0.00000 0.00000 2.15669 A69 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A71 2.07131 -0.00000 0.00000 0.00000 0.00000 2.07131 A72 2.11115 -0.00000 0.00000 -0.00000 -0.00000 2.11115 A73 2.07465 -0.00000 0.00000 0.00000 0.00000 2.07465 A74 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A75 2.09287 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A76 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A77 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A78 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A79 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A80 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A81 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A82 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A83 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A84 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 A85 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.11306 -0.00000 0.00000 -0.00000 -0.00000 3.11306 D3 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D4 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13550 D5 -2.79575 -0.00000 0.00000 0.00000 0.00000 -2.79575 D6 -0.71819 0.00000 0.00000 0.00000 0.00000 -0.71819 D7 1.40660 0.00000 0.00000 0.00000 0.00000 1.40660 D8 3.12175 0.00000 0.00000 0.00000 0.00000 3.12175 D9 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D10 -0.98966 0.00000 0.00000 0.00000 0.00000 -0.98966 D11 1.10063 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0.00000 -0.00000 -0.00000 1.12039 D48 -3.10015 -0.00000 0.00000 0.00000 0.00000 -3.10015 D49 0.04647 -0.00000 0.00000 0.00000 0.00000 0.04647 D50 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D51 -2.01047 0.00000 0.00000 0.00000 0.00000 -2.01047 D52 -0.98968 -0.00000 0.00000 0.00000 0.00000 -0.98968 D53 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 D54 1.12803 0.00000 0.00000 0.00000 0.00000 1.12803 D55 -0.97687 0.00000 0.00000 0.00000 0.00000 -0.97687 D56 -3.06376 0.00000 0.00000 0.00000 0.00000 -3.06376 D57 -1.08110 -0.00000 0.00000 0.00000 0.00000 -1.08109 D58 3.09719 -0.00000 0.00000 0.00000 0.00000 3.09719 D59 1.01030 -0.00000 0.00000 0.00000 0.00000 1.01030 D60 -3.12105 0.00000 0.00000 0.00000 0.00000 -3.12104 D61 1.05724 0.00000 0.00000 0.00000 0.00000 1.05724 D62 -1.02965 0.00000 0.00000 0.00000 0.00000 -1.02965 D63 1.96327 0.00000 0.00000 0.00001 0.00001 1.96328 D64 -1.21808 0.00000 0.00000 0.00001 0.00001 -1.21807 D65 -2.13020 0.00000 0.00000 0.00001 0.00001 -2.13020 D66 0.97163 0.00000 0.00000 0.00001 0.00001 0.97163 D67 -0.07371 0.00000 0.00000 0.00001 0.00001 -0.07371 D68 3.02812 0.00000 0.00000 0.00001 0.00001 3.02813 D69 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D70 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D71 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D72 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D73 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D74 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12971 0.00000 0.00000 0.00000 0.00000 -3.12971 D77 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D78 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D79 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D81 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D82 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D83 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D84 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D85 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D86 -3.13864 0.00000 0.00000 0.00001 0.00001 -3.13864 D87 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D88 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D89 -3.07698 0.00000 0.00000 0.00004 0.00004 -3.07694 D90 0.06527 0.00000 0.00000 0.00004 0.00004 0.06531 D91 0.06715 0.00000 0.00000 0.00004 0.00004 0.06719 D92 -3.07379 0.00000 0.00000 0.00004 0.00004 -3.07375 D93 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D97 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D100 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D101 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D102 0.00816 0.00000 0.00000 0.00001 0.00001 0.00816 D103 0.00267 -0.00000 0.00000 0.00000 0.00000 0.00268 D104 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13408 D105 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D106 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D108 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D109 -0.00152 0.00000 0.00000 -0.00000 -0.00000 -0.00152 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13532 0.00000 0.00000 -0.00000 -0.00000 3.13531 D112 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D113 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D114 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D121 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? 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=-5.649239D-12 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) 1.7671 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7244 -DE/DX = 0.0 ! ! R3 R(2,16) 1.362 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3488 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4153 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9783 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3627 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4582 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3474 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2996 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3849 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3271 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3276 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3589 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1643 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5723 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5555 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5399 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5125 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0932 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0891 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3984 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4005 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0906 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0933 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3877 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3949 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3749 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4743 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3897 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3887 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0807 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4071 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4066 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3876 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0844 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3886 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0832 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4066 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4053 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4317 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2351 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5135 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3752 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2305 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3844 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.4792 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.707 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7206 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.172 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0987 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6263 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9737 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4231 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4873 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4373 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.398 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1089 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.8995 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.6275 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.1063 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9925 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2603 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3331 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6505 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2747 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2559 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9598 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8676 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1721 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.4389 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7152 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9031 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8239 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6247 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2758 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3667 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7007 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.8983 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2436 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9111 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8453 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2298 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9543 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8145 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.4992 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9837 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.517 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2558 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9945 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7497 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4654 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5211 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0134 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5537 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8244 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6209 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4182 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5713 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0104 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5339 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.435 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.031 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7625 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6616 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5759 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7864 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.644 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.569 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9646 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3577 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6771 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.96 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8686 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1713 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9126 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2207 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8665 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9111 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.248 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8409 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6756 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1104 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.214 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9737 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9791 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3751 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3649 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.1995 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6512 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.1849 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.1494 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.5921 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.863 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1028 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.7031 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.0615 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.1134 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.0149 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.2205 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.3954 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1717 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8212 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.0004 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.3502 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.44 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3062 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2867 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5847 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3499 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9065 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3581 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9911 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4507 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8112 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.8477 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.7862 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.9193 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.3173 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.6835 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.611 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.147 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.2191 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9246 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.8827 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.6532 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.9807 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.8409 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.6231 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.7044 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.9429 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.4788 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.1937 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.6252 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6626 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5206 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.1915 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.7047 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.5832 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6314 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9705 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5403 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9421 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.4559 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8862 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8227 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5754 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9944 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.4877 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.7904 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0514 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.6705 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.223 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.4989 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0495 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9974 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6752 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2728 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9769 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4115 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.246 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3193 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8425 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1668 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1065 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8842 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0603 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9894 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4972 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.432 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0038 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8308 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8638 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0292 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -176.2956 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 3.7417 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 3.85 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -176.1127 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9884 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.1001 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0023 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9093 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9673 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1219 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1024 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8084 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8097 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4677 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1534 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5693 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.846 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0477 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1178 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9885 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0871 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9519 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.6401 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2247 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0165 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9305 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9089 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0382 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0172 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9778 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8481 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1125 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0522 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9872 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9995 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.04 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.785100 2.573013 2 9 0 -3.575942 -1.125950 1.748583 3 9 0 -7.051387 -1.125028 -1.411082 4 8 0 -0.882150 0.266438 -1.285303 5 7 0 -2.115590 2.064144 0.705495 6 7 0 1.549896 -1.023392 0.242608 7 7 0 -1.794345 2.768367 -0.416004 8 7 0 -3.442152 3.817349 0.726052 9 7 0 8.661457 1.011309 -1.651981 10 6 0 -1.571929 -0.220247 -0.149369 11 6 0 -0.893978 -1.578997 0.258530 12 6 0 -1.436424 0.809748 1.008311 13 6 0 -3.058003 -0.467619 -0.480733 14 6 0 -0.817066 -2.549937 -0.934183 15 6 0 0.478253 -1.405636 0.870544 16 6 0 -3.986880 -0.904010 0.469164 17 6 0 -3.548266 -0.266488 -1.777161 18 6 0 2.663828 -0.995032 1.065035 19 6 0 -5.327197 -1.132321 0.191435 20 6 0 -4.886037 -0.481844 -2.108331 21 6 0 -3.098637 2.706283 1.366350 22 6 0 2.423530 -1.376951 2.363747 23 6 0 -5.753536 -0.911339 -1.112612 24 6 0 3.958285 -0.571921 0.500204 25 6 0 -2.620983 3.804829 -0.356646 26 6 0 5.141466 -0.594452 1.261484 27 6 0 4.024922 -0.131226 -0.833877 28 6 0 6.350352 -0.188773 0.714245 29 6 0 5.229249 0.276390 -1.392262 30 6 0 6.403534 0.251203 -0.620687 31 6 0 7.648663 0.670278 -1.189751 32 1 0 -1.535274 -2.019415 1.026510 33 1 0 -0.376972 1.023145 1.163576 34 1 0 -1.864325 0.423987 1.932566 35 1 0 -0.165979 -2.147809 -1.711266 36 1 0 -1.809388 -2.719934 -1.358774 37 1 0 -0.415363 -3.512143 -0.605498 38 1 0 -1.066909 1.224724 -1.353732 39 1 0 -2.850962 0.060746 -2.538580 40 1 0 -6.007417 -1.468682 0.964115 41 1 0 -5.253123 -0.322712 -3.115596 42 1 0 -3.519731 2.338875 2.291381 43 1 0 3.112713 -1.438320 3.192794 44 1 0 -2.623621 4.572573 -1.117865 45 1 0 5.124520 -0.935499 2.290768 46 1 0 3.117000 -0.112134 -1.424297 47 1 0 7.255034 -0.211806 1.311684 48 1 0 5.267176 0.615142 -2.421823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463823 0.000000 3 F 8.794690 4.697042 0.000000 4 O 4.668650 4.289490 6.325464 0.000000 5 N 5.155650 3.660241 6.246024 2.952354 0.000000 6 N 2.575441 5.343472 8.759400 3.148494 4.814866 7 N 6.016605 4.798461 6.617038 2.801326 1.362676 8 N 7.243452 5.049721 6.482362 4.817482 2.198617 9 N 9.385264 12.879660 15.859238 9.579651 11.082007 10 C 3.912036 2.904925 5.695174 1.415275 2.498961 11 C 2.852930 3.101361 6.395888 2.406074 3.868409 12 C 3.743188 2.978669 6.412849 2.421378 1.458244 13 C 5.064395 2.381493 4.152692 2.433210 2.950442 14 C 3.921301 4.103214 6.412842 2.838924 5.066009 15 C 1.767061 4.157605 7.872740 3.048639 4.335279 16 C 5.267597 1.361998 3.602135 3.753326 3.516749 17 C 6.308917 3.629092 3.625322 2.762990 3.694318 18 C 2.553012 6.278464 10.026637 4.437269 5.686006 19 C 6.570210 2.343426 2.353921 4.888326 4.560271 20 C 7.450215 4.123955 2.364018 4.155528 4.698409 21 C 6.043804 3.880713 6.165818 4.230475 1.347388 22 C 1.724365 6.036149 10.202297 5.190743 5.932499 23 C 7.535927 3.602001 1.348764 5.014717 5.039213 24 C 3.998643 7.657021 11.188021 5.226919 6.624420 25 C 7.160304 5.445780 6.711469 4.050451 2.100844 26 C 4.724800 8.747169 12.493590 6.596302 7.748685 27 C 4.999352 8.088987 11.135773 4.943812 6.700389 28 C 6.102536 10.023945 13.601478 7.517612 8.760587 29 C 6.319481 9.453193 12.360353 6.112342 7.844954 30 C 6.795676 10.348910 13.548197 7.315951 8.810278 31 C 8.223335 11.741039 14.810928 8.540900 10.043677 32 H 2.778626 2.341794 6.096662 3.316048 4.137061 33 H 3.341913 3.897981 7.469360 2.612435 2.077573 34 H 3.490569 2.316417 6.362786 3.368110 2.063723 35 H 4.398458 4.964132 6.967427 2.554004 5.232807 36 H 4.789700 3.913715 5.479508 3.127873 5.219422 37 H 3.803960 4.607047 7.098176 3.867519 5.975321 38 H 5.274530 4.630904 6.429510 0.978330 2.458612 39 H 6.525632 4.507063 4.507869 2.342911 3.883091 40 H 6.964482 2.577775 2.617161 5.859939 5.262515 41 H 8.406662 5.207530 2.604387 4.775194 5.490167 42 H 5.950932 3.507535 6.178953 4.903519 2.135913 43 H 2.456338 6.849922 11.162561 6.238468 6.766762 44 H 8.093218 6.449543 7.221755 4.647962 3.142443 45 H 4.454132 8.719420 12.727620 7.093166 7.995632 46 H 4.932211 7.475993 10.218719 4.019432 6.054106 47 H 6.799630 10.878262 14.591816 8.554929 9.662091 48 H 7.142310 9.930983 12.481858 6.263184 8.147696 6 7 8 9 10 6 N 0.000000 7 N 5.098544 0.000000 8 N 6.970440 2.262725 0.000000 9 N 7.635691 10.674207 12.650148 0.000000 10 C 3.247226 3.008717 4.535006 10.416178 0.000000 11 C 2.506286 4.490571 5.986010 10.082959 1.572323 12 C 3.586755 2.448054 3.626056 10.444375 1.555467 13 C 4.697323 3.474568 4.468205 11.870333 1.542534 14 C 3.052488 5.432121 7.084475 10.150867 2.571615 15 C 1.299551 4.923638 6.532230 8.897729 2.578491 16 C 5.542695 4.367732 4.759617 12.967194 2.584977 17 C 5.535668 3.760230 4.791144 12.277042 2.560811 18 C 1.384932 6.019299 7.781832 6.883250 4.474004 19 C 6.878146 5.297678 5.323386 14.271502 3.879441 20 C 6.873239 4.794413 5.348045 13.637167 3.858662 21 C 6.064827 2.209483 1.327574 12.258999 3.632192 22 C 2.321093 6.534611 8.004313 7.793689 4.859775 23 C 7.428950 5.449834 5.575274 14.552646 4.346410 24 C 2.463842 6.714887 8.607158 5.409099 5.579326 25 C 6.408358 1.327067 1.358938 11.695088 4.164699 26 C 3.757855 7.888472 9.665877 4.843251 6.870241 27 C 2.842628 6.515070 8.589635 4.844805 5.639257 28 C 4.895244 8.738320 10.580278 3.518583 7.969276 29 C 4.230824 7.516242 9.603064 3.519604 6.931627 30 C 5.091923 8.578067 10.557871 2.596063 8.003276 31 C 6.489617 9.704178 11.686768 1.164350 9.321735 32 H 3.335391 5.007077 6.147705 10.969636 2.149660 33 H 2.957924 2.747693 4.170651 9.466821 2.167435 34 H 4.075263 3.319155 3.931936 11.134900 2.198860 35 H 2.833048 5.338358 7.228897 9.375882 2.851616 36 H 4.089922 5.568706 7.053261 11.119656 2.787020 37 H 3.282591 6.432908 8.040892 10.195362 3.518846 38 H 3.801314 1.947134 4.085216 9.735276 1.947685 39 H 5.317697 3.599024 5.011925 11.585569 2.724557 40 H 7.604724 6.132478 5.880424 15.105303 4.740463 41 H 7.619025 5.367095 5.931103 14.054797 4.728656 42 H 6.418990 3.239036 2.154567 12.872213 4.037363 43 H 3.364248 7.402625 8.756320 7.762801 5.882145 44 H 7.112239 2.106055 2.154156 11.845711 5.001516 45 H 4.120755 8.301562 9.920976 5.643160 7.162980 46 H 2.462677 5.782322 7.942752 5.661710 4.860369 47 H 5.860904 9.682851 11.445822 3.501049 8.947068 48 H 4.858205 7.650148 9.798757 3.502963 7.255017 11 12 13 14 15 11 C 0.000000 12 C 2.561742 0.000000 13 C 2.542573 2.545278 0.000000 14 C 1.539872 3.929933 3.092485 0.000000 15 C 1.512492 2.931364 3.900120 2.498863 0.000000 16 C 3.172699 3.119691 1.398411 3.837470 4.511114 17 C 3.593322 3.657460 1.400548 3.658443 4.951854 18 C 3.694516 4.480236 5.950371 4.304791 2.232299 19 C 4.456171 4.424594 2.458227 4.859828 5.851422 20 C 4.768890 4.825090 2.447648 4.712976 6.205053 21 C 4.944837 2.547153 3.672468 6.174614 5.472463 22 C 3.934288 4.638761 6.242208 4.770085 2.452464 23 C 5.093241 5.108612 2.803936 5.204380 6.558386 24 C 4.961558 5.591964 7.085296 5.364139 3.597617 25 C 5.687404 3.498113 4.296533 6.631041 6.185483 26 C 6.196920 6.730863 8.383478 6.644470 4.749359 27 C 5.242611 5.839982 7.099698 5.413416 4.136186 28 C 7.390583 7.856043 9.488039 7.724267 5.998895 29 C 6.607683 7.104816 8.370363 6.689984 5.524623 30 C 7.574717 8.026865 9.489836 7.751241 6.330706 31 C 8.951730 9.348248 10.790284 9.061107 7.743966 32 H 1.093170 2.830948 2.645479 2.154435 2.110768 33 H 2.803131 1.091826 3.480526 4.166676 2.591574 34 H 2.784944 1.089108 2.836166 4.261364 3.156435 35 H 2.175690 4.213939 3.563854 1.090633 2.762535 36 H 2.180685 4.266245 2.720830 1.092648 3.454061 37 H 2.170869 4.725007 4.033391 1.093271 2.722980 38 H 3.238849 2.426519 2.755106 3.806114 3.775410 39 H 3.787132 3.891318 2.134659 3.677837 4.985587 40 H 5.163069 5.107561 3.433475 5.631375 6.486652 41 H 5.653771 5.732039 3.432499 5.421964 7.064751 42 H 5.135833 2.885250 3.971677 6.450515 5.658977 43 H 4.968225 5.524529 7.246710 5.806100 3.512021 44 H 6.536661 4.482065 5.098839 7.350341 7.022419 45 H 6.384856 6.909165 8.651810 6.950479 4.881174 46 H 4.590375 5.244151 6.256785 4.654028 3.728596 47 H 8.329750 8.756543 10.470766 8.698826 6.895259 48 H 7.068122 7.532725 8.616775 7.017749 6.152805 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.677968 6.870151 0.000000 19 C 1.387699 2.790991 8.039808 0.000000 20 C 2.762279 1.394877 8.205734 2.430363 0.000000 21 C 3.824674 4.349849 6.855401 4.591490 5.043050 22 C 6.701229 7.351367 1.374866 8.053109 8.615710 23 C 2.371317 2.391793 8.694893 1.389654 1.388696 24 C 7.952162 7.850349 1.474339 9.307500 9.221420 25 C 4.972002 4.410594 7.279359 5.656805 5.155040 26 C 9.167895 9.211534 2.517488 10.536945 10.579184 27 C 8.153777 7.632907 2.490905 9.461268 9.008460 28 C 10.364845 10.207634 3.789930 11.727266 11.589187 29 C 9.476037 8.802706 3.773090 10.767131 10.168907 30 C 10.511089 10.032137 4.287209 11.839921 11.410734 31 C 11.858172 11.251391 5.718907 13.173078 12.621009 32 H 2.750479 3.871106 4.322418 3.982834 4.839314 33 H 4.150611 4.513114 3.650919 5.485966 5.770791 34 H 2.900062 4.132128 4.823939 4.176735 5.126413 35 H 4.571717 3.870863 4.128505 5.593716 5.021160 36 H 3.373486 3.036140 5.372132 4.159164 3.877712 37 H 4.551153 4.660704 4.313692 5.515866 5.606081 38 H 4.047306 2.925771 4.969522 5.108155 4.250591 39 H 3.356723 1.083086 6.671852 3.874033 2.149663 40 H 2.155551 3.873924 8.684758 1.082992 3.416323 41 H 3.846009 2.168204 8.978185 3.405497 1.083817 42 H 3.749001 4.831331 7.131288 4.441386 5.401917 43 H 7.622852 8.392990 2.219315 8.962917 9.643483 44 H 5.862602 4.970528 7.982506 6.447434 5.625538 45 H 9.291762 9.602751 2.749722 10.662285 10.943907 46 H 7.394415 6.676385 2.679860 8.657704 8.040720 47 H 11.294672 11.236336 4.664059 12.665498 12.616458 48 H 9.813418 8.882842 4.639856 11.050949 10.217112 21 22 23 24 25 21 C 0.000000 22 C 6.939880 0.000000 23 C 5.126493 8.897544 0.000000 24 C 7.829238 2.544865 9.850677 0.000000 25 C 2.098493 7.726480 5.711971 7.948389 0.000000 26 C 8.877226 3.035533 11.155170 1.407115 9.067945 27 C 7.977315 3.786963 9.813486 1.406565 7.738755 28 C 9.904039 4.421827 12.262285 2.431996 9.878285 29 C 9.103186 4.971237 11.050360 2.432367 8.668824 30 C 10.013341 5.234325 12.222432 2.813037 9.702571 31 C 11.233140 6.642327 13.495421 4.244750 10.769637 32 H 4.989170 4.227658 4.857717 5.705385 6.083889 33 H 3.206483 3.878619 6.150667 4.666770 3.883867 34 H 2.655749 4.670653 5.116851 6.078345 4.152483 35 H 6.452474 4.889326 5.753959 4.937972 6.579965 36 H 6.207438 5.794684 4.346023 6.429293 6.650976 37 H 7.053862 4.629770 5.959651 5.384819 7.646226 38 H 3.704292 5.724642 5.156100 5.649565 3.172738 39 H 4.723207 7.343027 3.376873 7.483335 4.339571 40 H 5.104226 8.546827 2.165152 10.016716 6.404862 41 H 5.822753 9.490291 2.146821 9.898795 5.619303 42 H 1.080736 7.009633 5.209697 8.222029 3.157343 43 H 7.687295 1.079842 9.870390 2.952233 8.541921 44 H 3.143247 8.543547 6.314244 8.509139 1.081153 45 H 9.040876 2.737800 11.398056 2.167582 9.458981 46 H 7.373285 4.053387 8.911918 2.150086 7.029006 47 H 10.757171 5.080140 13.251017 3.414197 10.791310 48 H 9.418596 5.912397 11.202690 3.414756 8.755690 26 27 28 29 30 26 C 0.000000 27 C 2.419046 0.000000 28 C 1.387607 2.794212 0.000000 29 C 2.794358 1.388649 2.431177 0.000000 30 C 2.418784 2.418574 1.406574 1.405315 0.000000 31 C 3.727483 3.728345 2.459427 2.459619 1.431714 32 H 6.831148 6.159714 8.101349 7.541879 8.419836 33 H 5.751466 4.969815 6.850367 6.206420 7.053705 34 H 7.111166 6.530291 8.327106 7.835499 8.654851 35 H 6.278466 4.732871 7.223815 5.923427 7.078356 36 H 7.726435 6.404381 8.791220 7.649934 8.764960 37 H 6.548044 5.585596 7.652543 6.843509 7.788476 38 H 6.978014 5.294865 7.828810 6.367293 7.569189 39 H 8.874045 7.086652 9.762546 8.163966 9.453057 40 H 11.187060 10.279562 12.426386 11.612943 12.629383 41 H 11.281850 9.556413 12.219913 10.639968 11.934471 42 H 9.202251 8.531731 10.309942 9.714304 10.550342 43 H 2.925391 4.330670 4.264608 5.333169 5.312874 44 H 9.625800 8.149203 10.322753 8.955447 10.020527 45 H 1.084447 3.408720 2.132062 3.878705 3.394217 46 H 3.397722 1.083182 3.877345 2.147922 3.402809 47 H 2.148513 3.878601 1.084395 3.413717 2.161825 48 H 3.878875 2.149845 3.413865 1.084522 2.160522 31 32 33 34 35 31 C 0.000000 32 H 9.822981 0.000000 33 H 8.370990 3.258469 0.000000 34 H 10.015311 2.626676 1.778357 0.000000 35 H 8.323594 3.063800 4.285346 4.772423 0.000000 36 H 10.048723 2.501088 4.735473 4.551942 1.775492 37 H 9.102884 2.479090 4.868258 4.902487 1.773788 38 H 8.734729 4.050846 2.617917 3.475170 3.509057 39 H 10.603442 4.332202 4.555524 4.593097 3.573695 40 H 13.989382 4.506359 6.160430 4.656748 6.460749 41 H 13.082469 5.818784 6.625669 6.125802 5.584099 42 H 11.816747 4.953046 3.588875 2.556543 6.884706 43 H 6.650393 5.160837 4.728048 5.461435 5.941633 44 H 10.988762 7.016918 4.780256 5.205038 7.180227 45 H 4.589535 6.864843 5.947542 7.128847 6.743541 46 H 4.604688 5.593553 4.493750 6.030718 3.873535 47 H 2.681454 8.978768 7.732693 9.162556 8.243650 48 H 2.681888 8.068780 6.699101 8.357963 6.136608 36 37 38 39 40 36 H 0.000000 37 H 1.771532 0.000000 38 H 4.013929 4.839656 0.000000 39 H 3.195153 4.736506 2.437530 0.000000 40 H 4.958315 6.157150 6.085677 4.956938 0.000000 41 H 4.548891 6.314823 4.798240 2.500073 4.304213 42 H 6.468420 7.229345 4.532606 5.381974 4.737901 43 H 6.825422 5.583465 6.725470 8.406025 9.388541 44 H 7.341775 8.396520 3.699605 4.735683 7.230593 45 H 8.036320 6.761490 7.502182 9.376748 11.223382 46 H 5.574425 4.970723 4.392865 6.073556 9.528889 47 H 9.776799 8.567543 8.855665 10.818039 13.326408 48 H 7.894971 7.254293 6.452367 8.137883 11.955055 41 42 43 44 45 41 H 0.000000 42 H 6.270893 0.000000 43 H 10.536963 7.685640 0.000000 44 H 5.904999 4.173174 9.360457 0.000000 45 H 11.717497 9.243625 2.261382 10.099075 0.000000 46 H 8.541885 7.991240 4.803782 7.415869 4.302299 47 H 13.269028 11.115815 4.711871 11.241922 2.453859 48 H 10.584780 10.119055 6.354710 8.923353 4.963200 46 47 48 46 H 0.000000 47 H 4.961739 0.000000 48 H 2.479363 4.309814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691310 0.0621621 0.0589691 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92530 -24.72685 -24.71653 -19.15205 -14.43805 Alpha occ. eigenvalues -- -14.37664 -14.34515 -14.34220 -14.33877 -10.29084 Alpha occ. eigenvalues -- -10.28740 -10.27747 -10.26664 -10.26550 -10.24892 Alpha occ. eigenvalues -- -10.24710 -10.24000 -10.23859 -10.23790 -10.23018 Alpha occ. eigenvalues -- -10.22413 -10.22033 -10.21698 -10.21588 -10.21314 Alpha occ. eigenvalues -- -10.20970 -10.20966 -10.20962 -10.20496 -10.20390 Alpha occ. eigenvalues -- -10.18199 -7.98653 -5.95030 -5.94672 -5.94395 Alpha occ. eigenvalues -- -1.23478 -1.22822 -1.09314 -1.03540 -0.97616 Alpha occ. eigenvalues -- -0.91683 -0.91326 -0.87965 -0.87827 -0.85673 Alpha occ. eigenvalues -- -0.82574 -0.80926 -0.79944 -0.77335 -0.76683 Alpha occ. eigenvalues -- -0.76625 -0.74732 -0.73021 -0.67502 -0.65891 Alpha occ. eigenvalues -- -0.64104 -0.64058 -0.63910 -0.62754 -0.61039 Alpha occ. eigenvalues -- -0.60251 -0.59061 -0.56662 -0.56173 -0.54869 Alpha occ. eigenvalues -- -0.54311 -0.53731 -0.52077 -0.51794 -0.50061 Alpha occ. eigenvalues -- -0.49619 -0.48642 -0.47847 -0.47659 -0.46774 Alpha occ. eigenvalues -- -0.46626 -0.45895 -0.45369 -0.44860 -0.44428 Alpha occ. eigenvalues -- -0.44025 -0.43730 -0.43475 -0.43179 -0.42739 Alpha occ. eigenvalues -- -0.41603 -0.40601 -0.40234 -0.39420 -0.39002 Alpha occ. eigenvalues -- -0.38011 -0.37680 -0.37266 -0.36909 -0.36771 Alpha occ. eigenvalues -- -0.36482 -0.36172 -0.36026 -0.35325 -0.35018 Alpha occ. eigenvalues -- -0.33636 -0.32810 -0.30537 -0.29934 -0.29504 Alpha occ. eigenvalues -- -0.29170 -0.28520 -0.27892 -0.27454 -0.27199 Alpha occ. eigenvalues -- -0.26603 -0.25197 -0.23084 Alpha virt. eigenvalues -- -0.06658 -0.03365 -0.01937 -0.01670 -0.00991 Alpha virt. eigenvalues -- -0.00731 0.00726 0.02944 0.03324 0.03836 Alpha virt. eigenvalues -- 0.07499 0.08027 0.09303 0.10055 0.10357 Alpha virt. eigenvalues -- 0.11713 0.11938 0.12125 0.13002 0.13848 Alpha virt. eigenvalues -- 0.13973 0.14278 0.14550 0.14791 0.15834 Alpha virt. eigenvalues -- 0.16344 0.16713 0.16919 0.17390 0.17596 Alpha virt. eigenvalues -- 0.18070 0.19094 0.19184 0.20115 0.20507 Alpha virt. eigenvalues -- 0.20730 0.21434 0.22003 0.22902 0.23587 Alpha virt. eigenvalues -- 0.24205 0.24621 0.25244 0.26034 0.26878 Alpha virt. eigenvalues -- 0.28295 0.29379 0.29508 0.30342 0.31399 Alpha virt. eigenvalues -- 0.32370 0.32556 0.33569 0.34476 0.35741 Alpha virt. eigenvalues -- 0.36558 0.37340 0.37812 0.39324 0.39708 Alpha virt. eigenvalues -- 0.42128 0.42759 0.43715 0.44055 0.47185 Alpha virt. eigenvalues -- 0.47821 0.48850 0.49194 0.49908 0.50603 Alpha virt. eigenvalues -- 0.51047 0.51454 0.51543 0.52151 0.53158 Alpha virt. eigenvalues -- 0.53317 0.53613 0.53751 0.54043 0.55308 Alpha virt. eigenvalues -- 0.55886 0.56116 0.56337 0.57154 0.57370 Alpha virt. eigenvalues -- 0.57797 0.57948 0.58238 0.58671 0.59264 Alpha virt. eigenvalues -- 0.59452 0.59719 0.60558 0.61139 0.61357 Alpha virt. eigenvalues -- 0.62369 0.63297 0.63512 0.64214 0.64464 Alpha virt. eigenvalues -- 0.64554 0.64946 0.65102 0.65317 0.66458 Alpha virt. eigenvalues -- 0.67267 0.68378 0.69844 0.70034 0.71149 Alpha virt. eigenvalues -- 0.71681 0.72543 0.73054 0.73559 0.74627 Alpha virt. eigenvalues -- 0.75787 0.76339 0.77219 0.77272 0.77718 Alpha virt. eigenvalues -- 0.78161 0.78622 0.78798 0.79426 0.79626 Alpha virt. eigenvalues -- 0.80451 0.80807 0.81358 0.81769 0.82351 Alpha virt. eigenvalues -- 0.82682 0.82974 0.83369 0.84348 0.85014 Alpha virt. eigenvalues -- 0.85754 0.86009 0.86542 0.86855 0.87248 Alpha virt. eigenvalues -- 0.87753 0.88239 0.88843 0.89164 0.90442 Alpha virt. eigenvalues -- 0.91373 0.92065 0.92999 0.93662 0.94095 Alpha virt. eigenvalues -- 0.94558 0.94999 0.96261 0.96850 0.97582 Alpha virt. eigenvalues -- 0.97883 0.98475 0.99359 1.00538 1.01228 Alpha virt. eigenvalues -- 1.02543 1.03860 1.04360 1.05926 1.07957 Alpha virt. eigenvalues -- 1.09556 1.10680 1.11559 1.12054 1.13080 Alpha virt. eigenvalues -- 1.13924 1.14463 1.15528 1.16248 1.16689 Alpha virt. eigenvalues -- 1.17679 1.18309 1.19975 1.20865 1.21256 Alpha virt. eigenvalues -- 1.21950 1.22541 1.24733 1.25829 1.26746 Alpha virt. eigenvalues -- 1.27066 1.27531 1.29652 1.29760 1.31422 Alpha virt. eigenvalues -- 1.31925 1.32934 1.33699 1.34612 1.35063 Alpha virt. eigenvalues -- 1.35314 1.36427 1.36745 1.37064 1.37328 Alpha virt. eigenvalues -- 1.37916 1.38327 1.38712 1.39917 1.40512 Alpha virt. eigenvalues -- 1.41567 1.42587 1.42985 1.43612 1.44874 Alpha virt. eigenvalues -- 1.45694 1.46571 1.47362 1.48164 1.49066 Alpha virt. eigenvalues -- 1.50549 1.51094 1.52426 1.52597 1.54360 Alpha virt. eigenvalues -- 1.55633 1.57212 1.58776 1.61659 1.62490 Alpha virt. eigenvalues -- 1.63817 1.65152 1.67004 1.67721 1.69698 Alpha virt. eigenvalues -- 1.71103 1.72036 1.73766 1.74163 1.74673 Alpha virt. eigenvalues -- 1.75457 1.75810 1.76867 1.76980 1.78446 Alpha virt. eigenvalues -- 1.79145 1.79845 1.80121 1.80704 1.81075 Alpha virt. eigenvalues -- 1.81387 1.82236 1.83869 1.84209 1.84913 Alpha virt. eigenvalues -- 1.85913 1.87087 1.88158 1.88826 1.89731 Alpha virt. eigenvalues -- 1.90588 1.91046 1.91194 1.92439 1.92517 Alpha virt. eigenvalues -- 1.93012 1.93328 1.93903 1.94625 1.95331 Alpha virt. eigenvalues -- 1.96174 1.96341 1.96940 1.97211 1.98833 Alpha virt. eigenvalues -- 1.99197 2.00020 2.02007 2.02557 2.03953 Alpha virt. eigenvalues -- 2.04537 2.05116 2.05508 2.06151 2.07084 Alpha virt. eigenvalues -- 2.07252 2.08674 2.09690 2.10362 2.11133 Alpha virt. eigenvalues -- 2.11383 2.12060 2.13419 2.14311 2.14865 Alpha virt. eigenvalues -- 2.16127 2.16897 2.18471 2.19828 2.21162 Alpha virt. eigenvalues -- 2.21841 2.23029 2.23598 2.24797 2.24952 Alpha virt. eigenvalues -- 2.26052 2.26371 2.26912 2.27170 2.29145 Alpha virt. eigenvalues -- 2.29250 2.29947 2.30260 2.30952 2.32067 Alpha virt. eigenvalues -- 2.33560 2.34205 2.35028 2.36188 2.37122 Alpha virt. eigenvalues -- 2.37664 2.38879 2.39645 2.40017 2.40334 Alpha virt. eigenvalues -- 2.41051 2.43104 2.44555 2.44989 2.45946 Alpha virt. eigenvalues -- 2.47033 2.47894 2.48167 2.49068 2.49312 Alpha virt. eigenvalues -- 2.49623 2.51569 2.52383 2.53234 2.54917 Alpha virt. eigenvalues -- 2.56010 2.56280 2.57048 2.57541 2.57859 Alpha virt. eigenvalues -- 2.58095 2.58862 2.59229 2.60102 2.60440 Alpha virt. eigenvalues -- 2.60905 2.63025 2.64013 2.64792 2.65179 Alpha virt. eigenvalues -- 2.66784 2.67461 2.67970 2.68096 2.69218 Alpha virt. eigenvalues -- 2.70706 2.71951 2.74190 2.74669 2.75180 Alpha virt. eigenvalues -- 2.76108 2.77598 2.78276 2.79257 2.81279 Alpha virt. eigenvalues -- 2.81940 2.83031 2.83150 2.85828 2.87830 Alpha virt. eigenvalues -- 2.88798 2.90327 2.90490 2.92478 2.93220 Alpha virt. eigenvalues -- 2.95012 2.96872 2.99989 3.02777 3.04004 Alpha virt. eigenvalues -- 3.05062 3.05445 3.07287 3.09037 3.11561 Alpha virt. eigenvalues -- 3.12417 3.17046 3.17668 3.18722 3.18913 Alpha virt. eigenvalues -- 3.22728 3.24800 3.25416 3.29778 3.30969 Alpha virt. eigenvalues -- 3.34390 3.35378 3.38025 3.39386 3.44481 Alpha virt. eigenvalues -- 3.45676 3.46452 3.46839 3.48584 3.50903 Alpha virt. eigenvalues -- 3.53110 3.54616 3.55673 3.76700 3.77468 Alpha virt. eigenvalues -- 3.82296 3.94654 4.00720 4.04149 4.04727 Alpha virt. eigenvalues -- 4.06899 4.08553 4.12148 4.13033 4.14066 Alpha virt. eigenvalues -- 4.14664 4.17319 4.20272 4.26508 4.29919 Alpha virt. eigenvalues -- 4.33351 4.35663 4.39393 4.41291 4.41465 Alpha virt. eigenvalues -- 4.42432 4.46298 4.50723 4.56548 4.62235 Alpha virt. eigenvalues -- 4.62487 4.73459 4.83862 4.89258 5.26814 Alpha virt. eigenvalues -- 5.63426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.397553 -0.000075 -0.000000 -0.000016 0.000016 -0.083822 2 F -0.000075 9.103196 -0.000001 0.000014 -0.000338 -0.000000 3 F -0.000000 -0.000001 9.084338 0.000000 -0.000000 -0.000000 4 O -0.000016 0.000014 0.000000 8.229651 -0.005138 0.003530 5 N 0.000016 -0.000338 -0.000000 -0.005138 6.703727 0.000010 6 N -0.083822 -0.000000 -0.000000 0.003530 0.000010 6.912012 7 N -0.000001 -0.000002 -0.000000 -0.018120 0.259668 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.073989 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001425 0.001011 0.000000 0.219497 -0.034294 -0.003096 11 C -0.060759 -0.006905 -0.000000 -0.059556 0.003326 -0.059251 12 C 0.002228 -0.004329 -0.000000 -0.040997 0.238827 -0.003484 13 C -0.000146 -0.057865 0.000031 -0.050756 -0.006440 0.000055 14 C 0.003009 0.000087 -0.000000 -0.003372 -0.000069 -0.006563 15 C 0.282161 0.000007 0.000000 -0.003119 0.000291 0.437043 16 C -0.000072 0.270941 0.003296 0.002989 -0.000397 -0.000000 17 C 0.000004 0.002880 0.003100 -0.007140 0.001084 0.000001 18 C -0.076637 0.000000 -0.000000 0.000307 -0.000004 0.406117 19 C -0.000001 -0.037195 -0.037798 -0.000054 -0.000041 0.000000 20 C -0.000000 -0.000005 -0.041425 0.000907 -0.000001 0.000000 21 C -0.000001 -0.000012 0.000000 -0.000209 0.388007 -0.000000 22 C 0.307806 0.000000 0.000000 -0.000009 -0.000000 -0.108312 23 C -0.000000 0.002468 0.290134 -0.000013 0.000011 0.000000 24 C 0.004192 0.000000 0.000000 0.000013 -0.000000 -0.062551 25 C 0.000000 -0.000000 0.000000 0.000281 -0.100148 -0.000000 26 C 0.000293 0.000000 0.000000 0.000000 0.000000 0.005115 27 C 0.000139 -0.000000 0.000000 -0.000058 0.000000 -0.010349 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000108 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000792 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001219 0.015254 0.000000 0.003253 -0.000007 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-0.000046 34 H -0.000006 0.000078 -0.000043 -0.000000 0.000000 0.001999 35 H -0.029116 -0.000167 0.000041 0.000000 -0.000000 -0.000000 36 H -0.028847 -0.000047 0.000027 -0.000001 -0.000003 -0.000000 37 H 0.593391 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364295 -0.000070 -0.000000 0.000001 -0.000021 39 H 0.000007 -0.000070 0.573124 0.000010 -0.005288 -0.000000 40 H -0.000000 -0.000000 0.000010 0.562232 -0.000123 0.000002 41 H 0.000000 0.000001 -0.005288 -0.000123 0.576056 -0.000000 42 H 0.000000 -0.000021 -0.000000 0.000002 -0.000000 0.509413 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000132 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.031083 0.000000 -0.000024 0.000145 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000261 -0.000000 -0.000000 5 N 0.000000 0.005211 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004519 -0.000000 -0.000010 0.018789 0.000001 -0.000002 7 N 0.000000 -0.048589 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041520 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000567 0.000550 10 C 0.000000 0.000002 0.000000 0.000004 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000000 -0.000143 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000002 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000003 -0.000000 -0.000000 15 C 0.002181 -0.000000 -0.000000 -0.000483 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000007 -0.000000 0.000000 0.000000 0.000000 18 C -0.004393 0.000000 -0.012556 -0.012498 -0.000179 -0.000174 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 0.005842 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.356671 -0.000000 0.005178 0.000666 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007355 0.000000 -0.034763 -0.041926 0.003014 0.003255 25 C 0.000000 0.399189 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002765 -0.000000 0.366433 0.005199 -0.030737 0.000558 27 C -0.000242 0.000000 0.005354 0.369879 0.000614 -0.030946 28 C 0.000105 0.000000 -0.036167 0.000483 0.373437 0.004471 29 C 0.000003 -0.000000 0.000542 -0.038098 0.004400 0.374287 30 C -0.000000 -0.000000 0.003766 0.003976 -0.041519 -0.042548 31 C 0.000000 0.000000 -0.000224 -0.000204 -0.006512 -0.006696 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000018 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 0.000167 -0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000132 -0.000000 -0.000000 0.000000 0.000000 43 H 0.511283 -0.000000 0.002195 -0.000011 -0.000001 0.000000 44 H -0.000000 0.539451 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002195 -0.000000 0.590018 -0.000146 -0.005211 0.000016 46 H -0.000011 -0.000000 -0.000146 0.571969 0.000015 -0.005157 47 H -0.000001 0.000000 -0.005211 0.000015 0.572738 -0.000148 48 H 0.000000 0.000000 0.000016 -0.005157 -0.000148 0.573529 Mulliken charges: 1 1 S 0.255952 2 F -0.302703 3 F -0.298765 4 O -0.585242 5 N -0.259265 6 N -0.464118 7 N -0.323003 8 N -0.493538 9 N -0.527071 10 C 0.246726 11 C -0.098638 12 C -0.071075 13 C 0.030791 14 C -0.312508 15 C 0.064780 16 C 0.317196 17 C -0.129024 18 C 0.257140 19 C -0.193131 20 C -0.143432 21 C 0.284683 22 C -0.340131 23 C 0.356214 24 C 0.096037 25 C 0.231078 26 C -0.134622 27 C -0.124183 28 C -0.092688 29 C -0.086720 30 C 0.093257 31 C 0.251676 32 H 0.124629 33 H 0.164811 34 H 0.151881 35 H 0.136494 36 H 0.116351 37 H 0.115303 38 H 0.334513 39 H 0.122713 40 H 0.135595 41 H 0.123536 42 H 0.163267 43 H 0.163403 44 H 0.140700 45 H 0.115601 46 H 0.127009 47 H 0.129516 48 H 0.129004 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.255952 2 F -0.302703 3 F -0.298765 4 O -0.250729 5 N -0.259265 6 N -0.464118 7 N -0.323003 8 N -0.493538 9 N -0.527071 10 C 0.246726 11 C 0.025991 12 C 0.245616 13 C 0.030791 14 C 0.055640 15 C 0.064780 16 C 0.317196 17 C -0.006311 18 C 0.257140 19 C -0.057536 20 C -0.019896 21 C 0.447950 22 C -0.176728 23 C 0.356214 24 C 0.096037 25 C 0.371778 26 C -0.019021 27 C 0.002826 28 C 0.036828 29 C 0.042284 30 C 0.093257 31 C 0.251676 Electronic spatial extent (au): = 17574.4979 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2792 Y= -3.2954 Z= 5.1307 Tot= 8.0656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.9186 YY= -190.5094 ZZ= -167.4957 XY= -5.9817 XZ= 25.2944 YZ= -5.5021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9440 YY= 12.4651 ZZ= 35.4789 XY= -5.9817 XZ= 25.2944 YZ= -5.5021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -617.9239 YYY= 7.8367 ZZZ= -39.3400 XYY= 12.7385 XXY= -142.6169 XXZ= 221.7318 XZZ= -28.1091 YZZ= 15.8409 YYZ= -36.7728 XYZ= 24.7969 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25776.7546 YYYY= -3113.6540 ZZZZ= -1957.6150 XXXY= -790.6885 XXXZ= 1620.8586 YYYX= 351.4611 YYYZ= 44.2678 ZZZX= 20.0235 ZZZY= 157.4734 XXYY= -3932.8234 XXZZ= -3413.5038 YYZZ= -830.8778 XXYZ= 104.5887 YYXZ= 56.6529 ZZXY= -55.0772 N-N= 3.075837698268D+03 E-N=-1.035255881206D+04 KE= 1.781554336001D+03 MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jun 10 16:08:45 2023. Job cpu time: 1 days 16 hours 13 minutes 30.7 seconds. Elapsed time: 0 days 10 hours 4 minutes 5.4 seconds. File lengths (MBytes): RWF= 306 Int= 0 D2E= 0 Chk= 29 Scr= 1